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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:36:36 UTC

Update Date

2022-03-07 02:52:32 UTC

HMDB ID

HMDB0030407

Secondary Accession Numbers

HMDB30407

Metabolite Identification

Common Name

Merodesmosine

Description

Merodesmosine belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Based on a literature review a significant number of articles have been published on Merodesmosine.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv0541 05061305122D          

 28 27  0  0  0  0            999 V2000
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  9  8  1  0  0  0  0
 10  4  1  0  0  0  0
 12  5  2  0  0  0  0
 12  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 15  9  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21 15  1  0  0  0  0
 22 10  1  0  0  0  0
 22 11  1  0  0  0  0
 23 16  2  0  0  0  0
 24 16  1  0  0  0  0
 25 17  2  0  0  0  0
 26 17  1  0  0  0  0
 27 18  2  0  0  0  0
 28 18  1  0  0  0  0
M  END

HMDB0030407
     RDKit          3D
Merodesmosine
 62 61  0  0  0  0  0  0  0  0999 V2000
   -5.3526   -3.1766   -0.9146 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6924   -2.2311    0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6531   -2.2946    1.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3197   -1.9571    0.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3041   -0.5562    0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9447   -0.3272   -0.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0931    0.6144    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4943    1.5144    1.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7555    2.9358    0.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8190    3.8600    0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2636    5.2817    0.4037 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9673    3.7530   -1.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4793    4.6376   -2.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6384    2.6965   -1.8130 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2926    0.5360   -0.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2476    0.3486    0.5358 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5830    0.2804   -0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5947    0.0876    1.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9893    0.0259    0.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1143   -1.1103   -0.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5073   -1.2452   -1.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9149   -0.0747   -1.8133 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5098   -1.6168   -0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5720   -0.9546    0.1429 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3243   -2.7138    0.7934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9788   -2.6646    0.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5019   -2.0191    1.6801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6013   -3.7941    0.2540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1126   -2.7224   -1.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6251   -3.8514   -0.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7629   -1.1902   -0.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9208   -1.5123    1.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6245   -3.2961    1.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011   -2.0024    1.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0363   -2.6369   -0.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9541   -0.6002   -0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7226    0.1843    0.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6258   -1.0131   -1.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3254    1.0669    1.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6271    1.4324    1.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8117    3.0424    0.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9302    3.3656    1.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1887    3.7957    0.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7388    5.8554   -0.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2748    5.3537    0.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2885    2.3173   -2.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5178    1.4258   -1.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3617   -0.3264   -1.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2443    1.2722    1.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5907   -0.5948   -0.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7998    1.1830   -0.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4846    0.8571    1.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4260   -0.9034    1.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7366    0.0226    1.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1514    1.0183   -0.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8142   -2.0665   -0.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4614   -0.9017   -1.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4622   -2.0952   -1.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0932    0.4499   -2.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5168   -0.2976   -2.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8410   -2.6755    1.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5989   -3.7924    0.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
  7 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 23 25  1  0
  2 26  1  0
 26 27  2  0
 26 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
 22 59  1  0
 22 60  1  0
 25 61  1  0
 28 62  1  0
M  END

  Mrv0541 05061305122D          

 28 27  0  0  0  0            999 V2000
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  9  8  1  0  0  0  0
 10  4  1  0  0  0  0
 12  5  2  0  0  0  0
 12  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 15  9  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21 15  1  0  0  0  0
 22 10  1  0  0  0  0
 22 11  1  0  0  0  0
 23 16  2  0  0  0  0
 24 16  1  0  0  0  0
 25 17  2  0  0  0  0
 26 17  1  0  0  0  0
 27 18  2  0  0  0  0
 28 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030407

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CCCCNC\C(CCC(N)C(O)=O)=C\CCCC(N)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H34N4O6/c19-13(16(23)24)6-2-1-5-12(8-9-15(21)18(27)28)11-22-10-4-3-7-14(20)17(25)26/h5,13-15,22H,1-4,6-11,19-21H2,(H,23,24)(H,25,26)(H,27,28)/b12-5+

> <INCHI_KEY>
ZUXGPPMNMKSOEO-LFYBBSHMSA-N

> <FORMULA>
C18H34N4O6

> <MOLECULAR_WEIGHT>
402.4858

> <EXACT_MASS>
402.24783484

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
44.249897878769914

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5E)-2,10-diamino-5-{[(5-amino-5-carboxypentyl)amino]methyl}undec-5-enedioic acid

> <ALOGPS_LOGP>
-4.21

> <JCHEM_LOGP>
-7.74896916438667

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
2.488905857722297

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0079756426136246

> <JCHEM_PKA_STRONGEST_BASIC>
10.343485035320947

> <JCHEM_POLAR_SURFACE_AREA>
201.98999999999998

> <JCHEM_REFRACTIVITY>
103.53949999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5E)-2,10-diamino-5-{[(5-amino-5-carboxypentyl)amino]methyl}undec-5-enedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030407
     RDKit          3D
Merodesmosine
 62 61  0  0  0  0  0  0  0  0999 V2000
   -5.3526   -3.1766   -0.9146 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6924   -2.2311    0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6531   -2.2946    1.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3197   -1.9571    0.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3041   -0.5562    0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9447   -0.3272   -0.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0931    0.6144    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4943    1.5144    1.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7555    2.9358    0.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8190    3.8600    0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2636    5.2817    0.4037 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9673    3.7530   -1.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4793    4.6376   -2.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6384    2.6965   -1.8130 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2926    0.5360   -0.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2476    0.3486    0.5358 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5830    0.2804   -0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5947    0.0876    1.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9893    0.0259    0.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1143   -1.1103   -0.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5073   -1.2452   -1.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9149   -0.0747   -1.8133 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5098   -1.6168   -0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5720   -0.9546    0.1429 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3243   -2.7138    0.7934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9788   -2.6646    0.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5019   -2.0191    1.6801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6013   -3.7941    0.2540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1126   -2.7224   -1.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6251   -3.8514   -0.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7629   -1.1902   -0.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9208   -1.5123    1.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6245   -3.2961    1.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011   -2.0024    1.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0363   -2.6369   -0.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9541   -0.6002   -0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7226    0.1843    0.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6258   -1.0131   -1.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3254    1.0669    1.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6271    1.4324    1.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8117    3.0424    0.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9302    3.3656    1.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1887    3.7957    0.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7388    5.8554   -0.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2748    5.3537    0.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2885    2.3173   -2.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5178    1.4258   -1.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3617   -0.3264   -1.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2443    1.2722    1.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5907   -0.5948   -0.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7998    1.1830   -0.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4846    0.8571    1.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4260   -0.9034    1.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7366    0.0226    1.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1514    1.0183   -0.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8142   -2.0665   -0.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4614   -0.9017   -1.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4622   -2.0952   -1.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0932    0.4499   -2.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5168   -0.2976   -2.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8410   -2.6755    1.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5989   -3.7924    0.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
  7 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 23 25  1  0
  2 26  1  0
 26 27  2  0
 26 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
 22 59  1  0
 22 60  1  0
 25 61  1  0
 28 62  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.668   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -9.336   0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -10.669   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      -9.336   2.310   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0       6.668   2.310   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0      -2.667  -4.620   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   23  O   UNK     0     -12.003   0.770   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0     -10.669  -1.540   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       9.336   0.770   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       8.002  -1.540   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       1.334  -3.850   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.000  -6.160   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    6                                                       
CONECT    3    4    7                                                       
CONECT    4    3   10                                                       
CONECT    5    1   12                                                       
CONECT    6    2   13                                                       
CONECT    7    3   14                                                       
CONECT    8    9   12                                                       
CONECT    9    8   15                                                       
CONECT   10    4   22                                                       
CONECT   11   12   22                                                       
CONECT   12    5    8   11                                                  
CONECT   13    6   16   19                                                  
CONECT   14    7   17   20                                                  
CONECT   15    9   18   21                                                  
CONECT   16   13   23   24                                                  
CONECT   17   14   25   26                                                  
CONECT   18   15   27   28                                                  
CONECT   19   13                                                            
CONECT   20   14                                                            
CONECT   21   15                                                            
CONECT   22   10   11                                                       
CONECT   23   16                                                            
CONECT   24   16                                                            
CONECT   25   17                                                            
CONECT   26   17                                                            
CONECT   27   18                                                            
CONECT   28   18                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   54    0
END

COMPND    HMDB0030407
HETATM    1  N1  UNL     1      -5.353  -3.177  -0.915  1.00  0.00           N  
HETATM    2  C1  UNL     1      -5.692  -2.231   0.140  1.00  0.00           C  
HETATM    3  C2  UNL     1      -4.653  -2.295   1.237  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.320  -1.957   0.677  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.304  -0.556   0.083  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.945  -0.327  -0.422  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.093   0.614   0.001  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.494   1.514   1.052  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.756   2.936   0.903  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.819   3.860   0.256  1.00  0.00           C  
HETATM   11  N2  UNL     1      -1.264   5.282   0.404  1.00  0.00           N  
HETATM   12  C10 UNL     1      -0.967   3.753  -1.270  1.00  0.00           C  
HETATM   13  O1  UNL     1      -0.479   4.638  -2.001  1.00  0.00           O  
HETATM   14  O2  UNL     1      -1.638   2.697  -1.813  1.00  0.00           O  
HETATM   15  C11 UNL     1       0.293   0.536  -0.566  1.00  0.00           C  
HETATM   16  N3  UNL     1       1.248   0.349   0.536  1.00  0.00           N  
HETATM   17  C12 UNL     1       2.583   0.280  -0.093  1.00  0.00           C  
HETATM   18  C13 UNL     1       3.595   0.088   1.010  1.00  0.00           C  
HETATM   19  C14 UNL     1       4.989   0.026   0.455  1.00  0.00           C  
HETATM   20  C15 UNL     1       5.114  -1.110  -0.491  1.00  0.00           C  
HETATM   21  C16 UNL     1       6.507  -1.245  -1.079  1.00  0.00           C  
HETATM   22  N4  UNL     1       6.915  -0.075  -1.813  1.00  0.00           N  
HETATM   23  C17 UNL     1       7.510  -1.617  -0.036  1.00  0.00           C  
HETATM   24  O3  UNL     1       8.572  -0.955   0.143  1.00  0.00           O  
HETATM   25  O4  UNL     1       7.324  -2.714   0.793  1.00  0.00           O  
HETATM   26  C18 UNL     1      -6.979  -2.665   0.741  1.00  0.00           C  
HETATM   27  O5  UNL     1      -7.502  -2.019   1.680  1.00  0.00           O  
HETATM   28  O6  UNL     1      -7.601  -3.794   0.254  1.00  0.00           O  
HETATM   29  H1  UNL     1      -5.113  -2.722  -1.807  1.00  0.00           H  
HETATM   30  H2  UNL     1      -4.625  -3.851  -0.593  1.00  0.00           H  
HETATM   31  H3  UNL     1      -5.763  -1.190  -0.249  1.00  0.00           H  
HETATM   32  H4  UNL     1      -4.921  -1.512   1.984  1.00  0.00           H  
HETATM   33  H5  UNL     1      -4.624  -3.296   1.698  1.00  0.00           H  
HETATM   34  H6  UNL     1      -2.501  -2.002   1.412  1.00  0.00           H  
HETATM   35  H7  UNL     1      -3.036  -2.637  -0.178  1.00  0.00           H  
HETATM   36  H8  UNL     1      -3.954  -0.600  -0.860  1.00  0.00           H  
HETATM   37  H9  UNL     1      -3.723   0.184   0.747  1.00  0.00           H  
HETATM   38  H10 UNL     1      -1.626  -1.013  -1.229  1.00  0.00           H  
HETATM   39  H11 UNL     1      -2.325   1.067   1.708  1.00  0.00           H  
HETATM   40  H12 UNL     1      -0.627   1.432   1.855  1.00  0.00           H  
HETATM   41  H13 UNL     1      -2.812   3.042   0.446  1.00  0.00           H  
HETATM   42  H14 UNL     1      -1.930   3.366   1.960  1.00  0.00           H  
HETATM   43  H15 UNL     1       0.189   3.796   0.595  1.00  0.00           H  
HETATM   44  H16 UNL     1      -0.739   5.855  -0.285  1.00  0.00           H  
HETATM   45  H17 UNL     1      -2.275   5.354   0.246  1.00  0.00           H  
HETATM   46  H18 UNL     1      -1.288   2.317  -2.700  1.00  0.00           H  
HETATM   47  H19 UNL     1       0.518   1.426  -1.139  1.00  0.00           H  
HETATM   48  H20 UNL     1       0.362  -0.326  -1.251  1.00  0.00           H  
HETATM   49  H21 UNL     1       1.244   1.272   1.052  1.00  0.00           H  
HETATM   50  H22 UNL     1       2.591  -0.595  -0.795  1.00  0.00           H  
HETATM   51  H23 UNL     1       2.800   1.183  -0.687  1.00  0.00           H  
HETATM   52  H24 UNL     1       3.485   0.857   1.801  1.00  0.00           H  
HETATM   53  H25 UNL     1       3.426  -0.903   1.523  1.00  0.00           H  
HETATM   54  H26 UNL     1       5.737   0.023   1.273  1.00  0.00           H  
HETATM   55  H27 UNL     1       5.151   1.018  -0.061  1.00  0.00           H  
HETATM   56  H28 UNL     1       4.814  -2.066  -0.070  1.00  0.00           H  
HETATM   57  H29 UNL     1       4.461  -0.902  -1.379  1.00  0.00           H  
HETATM   58  H30 UNL     1       6.462  -2.095  -1.791  1.00  0.00           H  
HETATM   59  H31 UNL     1       6.093   0.450  -2.194  1.00  0.00           H  
HETATM   60  H32 UNL     1       7.517  -0.298  -2.642  1.00  0.00           H  
HETATM   61  H33 UNL     1       6.841  -2.675   1.665  1.00  0.00           H  
HETATM   62  H34 UNL     1      -8.599  -3.792   0.078  1.00  0.00           H  
CONECT    1    2   29   30
CONECT    2    3   26   31
CONECT    3    4   32   33
CONECT    4    5   34   35
CONECT    5    6   36   37
CONECT    6    7    7   38
CONECT    7    8   15
CONECT    8    9   39   40
CONECT    9   10   41   42
CONECT   10   11   12   43
CONECT   11   44   45
CONECT   12   13   13   14
CONECT   14   46
CONECT   15   16   47   48
CONECT   16   17   49
CONECT   17   18   50   51
CONECT   18   19   52   53
CONECT   19   20   54   55
CONECT   20   21   56   57
CONECT   21   22   23   58
CONECT   22   59   60
CONECT   23   24   24   25
CONECT   25   61
CONECT   26   27   27   28
CONECT   28   62
END

HMDB0030407
     RDKit          3D
Merodesmosine
 62 61  0  0  0  0  0  0  0  0999 V2000
   -5.3526   -3.1766   -0.9146 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6924   -2.2311    0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6531   -2.2946    1.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3197   -1.9571    0.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3041   -0.5562    0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9447   -0.3272   -0.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0931    0.6144    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4943    1.5144    1.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7555    2.9358    0.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8190    3.8600    0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2636    5.2817    0.4037 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9673    3.7530   -1.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4793    4.6376   -2.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6384    2.6965   -1.8130 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2926    0.5360   -0.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2476    0.3486    0.5358 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5830    0.2804   -0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5947    0.0876    1.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9893    0.0259    0.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1143   -1.1103   -0.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5073   -1.2452   -1.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9149   -0.0747   -1.8133 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5098   -1.6168   -0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5720   -0.9546    0.1429 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3243   -2.7138    0.7934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9788   -2.6646    0.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5019   -2.0191    1.6801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6013   -3.7941    0.2540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1126   -2.7224   -1.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6251   -3.8514   -0.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7629   -1.1902   -0.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9208   -1.5123    1.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6245   -3.2961    1.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011   -2.0024    1.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0363   -2.6369   -0.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9541   -0.6002   -0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7226    0.1843    0.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6258   -1.0131   -1.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3254    1.0669    1.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6271    1.4324    1.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8117    3.0424    0.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9302    3.3656    1.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1887    3.7957    0.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7388    5.8554   -0.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2748    5.3537    0.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2885    2.3173   -2.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5178    1.4258   -1.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3617   -0.3264   -1.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2443    1.2722    1.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5907   -0.5948   -0.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7998    1.1830   -0.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4846    0.8571    1.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4260   -0.9034    1.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7366    0.0226    1.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1514    1.0183   -0.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8142   -2.0665   -0.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4614   -0.9017   -1.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4622   -2.0952   -1.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0932    0.4499   -2.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5168   -0.2976   -2.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8410   -2.6755    1.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5989   -3.7924    0.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
  7 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 23 25  1  0
  2 26  1  0
 26 27  2  0
 26 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
 22 59  1  0
 22 60  1  0
 25 61  1  0
 28 62  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2,10-diamino-5-[[(5-amino-5-Carboxypentyl)amino]methyl]-5-undecenedioic acid, 9ci	HMDB
(5E)-2,10-Diamino-5-{[(5-amino-5-carboxypentyl)amino]methyl}undec-5-enedioate	Generator

Chemical Formula

C₁₈H₃₄N₄O₆

Average Molecular Weight

402.4858

Monoisotopic Molecular Weight

402.24783484

IUPAC Name

(5E)-2,10-diamino-5-{[(5-amino-5-carboxypentyl)amino]methyl}undec-5-enedioic acid

Traditional Name

(5E)-2,10-diamino-5-{[(5-amino-5-carboxypentyl)amino]methyl}undec-5-enedioic acid

CAS Registry Number

17096-97-8

SMILES

NC(CCCCNC\C(CCC(N)C(O)=O)=C\CCCC(N)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C18H34N4O6/c19-13(16(23)24)6-2-1-5-12(8-9-15(21)18(27)28)11-22-10-4-3-7-14(20)17(25)26/h5,13-15,22H,1-4,6-11,19-21H2,(H,23,24)(H,25,26)(H,27,28)/b12-5+

InChI Key

ZUXGPPMNMKSOEO-LFYBBSHMSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids

Alternative Parents

Substituents

Alpha-amino acid
Tricarboxylic acid or derivatives
Amino fatty acid
Fatty acyl
Amino acid
Carboxylic acid
Secondary aliphatic amine
Secondary amine
Amine
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0030407)
Cytoplasm (HMDB: HMDB0030407)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030407)

Source

Endogenous

Endogenous (HMDB: HMDB0030407)

Exogenous

Food

Food (HMDB: HMDB0030407)

Exogenous (HMDB: HMDB0030407)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.32 g/L	ALOGPS
logP	-4.2	ALOGPS
logP	-7.7	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	2.01	ChemAxon
pKa (Strongest Basic)	10.34	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	201.99 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	103.54 m³·mol⁻¹	ChemAxon
Polarizability	44.25 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	194.227	31661259
DarkChem	[M-H]-	191.361	31661259
DeepCCS	[M+H]+	199.985	30932474
DeepCCS	[M-H]-	197.435	30932474
DeepCCS	[M-2H]-	231.761	30932474
DeepCCS	[M+Na]+	208.05	30932474
AllCCS	[M+H]+	195.8	32859911
AllCCS	[M+H-H2O]+	193.7	32859911
AllCCS	[M+NH4]+	197.7	32859911
AllCCS	[M+Na]+	198.2	32859911
AllCCS	[M-H]-	198.6	32859911
AllCCS	[M+Na-2H]-	199.4	32859911
AllCCS	[M+HCOO]-	200.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Merodesmosine	NC(CCCCNC\C(CCC(N)C(O)=O)=C\CCCC(N)C(O)=O)C(O)=O	4383.9	Standard polar	33892256
Merodesmosine	NC(CCCCNC\C(CCC(N)C(O)=O)=C\CCCC(N)C(O)=O)C(O)=O	3184.0	Standard non polar	33892256
Merodesmosine	NC(CCCCNC\C(CCC(N)C(O)=O)=C\CCCC(N)C(O)=O)C(O)=O	3630.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Merodesmosine,1TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)CC/C(=C\CCCC(N)C(=O)O)CNCCCCC(N)C(=O)O	3585.6	Semi standard non polar	33892256
Merodesmosine,1TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)CCC/C=C(\CCC(N)C(=O)O)CNCCCCC(N)C(=O)O	3583.0	Semi standard non polar	33892256
Merodesmosine,1TMS,isomer #3	C[Si](C)(C)OC(=O)C(N)CCCCNC/C(=C/CCCC(N)C(=O)O)CCC(N)C(=O)O	3583.5	Semi standard non polar	33892256
Merodesmosine,1TMS,isomer #4	C[Si](C)(C)NC(CCCCNC/C(=C/CCCC(N)C(=O)O)CCC(N)C(=O)O)C(=O)O	3737.9	Semi standard non polar	33892256
Merodesmosine,1TMS,isomer #5	C[Si](C)(C)NC(CC/C(=C\CCCC(N)C(=O)O)CNCCCCC(N)C(=O)O)C(=O)O	3734.3	Semi standard non polar	33892256
Merodesmosine,1TMS,isomer #6	C[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O)CNCCCCC(N)C(=O)O)C(=O)O	3742.9	Semi standard non polar	33892256
Merodesmosine,1TMS,isomer #7	C[Si](C)(C)N(CCCCC(N)C(=O)O)C/C(=C/CCCC(N)C(=O)O)CCC(N)C(=O)O	3696.1	Semi standard non polar	33892256
Merodesmosine,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)CCC/C=C(\CCC(N)C(=O)O[Si](C)(C)C)CNCCCCC(N)C(=O)O	3505.5	Semi standard non polar	33892256
Merodesmosine,2TMS,isomer #10	C[Si](C)(C)NC(CCCCNC/C(=C/CCCC(N)C(=O)O[Si](C)(C)C)CCC(N)C(=O)O)C(=O)O	3629.3	Semi standard non polar	33892256
Merodesmosine,2TMS,isomer #11	C[Si](C)(C)OC(=O)C(N)CCC/C=C(\CCC(N)C(=O)O)CN(CCCCC(N)C(=O)O)[Si](C)(C)C	3593.3	Semi standard non polar	33892256
Merodesmosine,2TMS,isomer #12	C[Si](C)(C)NC(CCCCNC/C(=C/CCCC(N)C(=O)O)CCC(N)C(=O)O)C(=O)O[Si](C)(C)C	3625.5	Semi standard non polar	33892256
Merodesmosine,2TMS,isomer #13	C[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O)CNCCCCC(N)C(=O)O[Si](C)(C)C)C(=O)O	3639.0	Semi standard non polar	33892256
Merodesmosine,2TMS,isomer #14	C[Si](C)(C)NC(CC/C(=C\CCCC(N)C(=O)O)CNCCCCC(N)C(=O)O[Si](C)(C)C)C(=O)O	3626.8	Semi standard non polar	33892256
Merodesmosine,2TMS,isomer #15	C[Si](C)(C)OC(=O)C(N)CCCCN(C/C(=C/CCCC(N)C(=O)O)CCC(N)C(=O)O)[Si](C)(C)C	3592.7	Semi standard non polar	33892256
Merodesmosine,2TMS,isomer #16	C[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O)CNCCCCC(N[Si](C)(C)C)C(=O)O)C(=O)O	3777.0	Semi standard non polar	33892256
Merodesmosine,2TMS,isomer #17	C[Si](C)(C)NC(CCCCNC/C(=C/CCCC(N)C(=O)O)CCC(N[Si](C)(C)C)C(=O)O)C(=O)O	3766.5	Semi standard non polar	33892256
Merodesmosine,2TMS,isomer #18	C[Si](C)(C)N(C(CCCCNC/C(=C/CCCC(N)C(=O)O)CCC(N)C(=O)O)C(=O)O)[Si](C)(C)C	3833.3	Semi standard non polar	33892256
Merodesmosine,2TMS,isomer #19	C[Si](C)(C)NC(CCCCN(C/C(=C/CCCC(N)C(=O)O)CCC(N)C(=O)O)[Si](C)(C)C)C(=O)O	3718.1	Semi standard non polar	33892256
Merodesmosine,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)CCCCNC/C(=C/CCCC(N)C(=O)O)CCC(N)C(=O)O[Si](C)(C)C	3506.4	Semi standard non polar	33892256
Merodesmosine,2TMS,isomer #20	C[Si](C)(C)NC(CCC/C=C(\CCC(N[Si](C)(C)C)C(=O)O)CNCCCCC(N)C(=O)O)C(=O)O	3774.0	Semi standard non polar	33892256
Merodesmosine,2TMS,isomer #21	C[Si](C)(C)N(C(CC/C(=C\CCCC(N)C(=O)O)CNCCCCC(N)C(=O)O)C(=O)O)[Si](C)(C)C	3835.3	Semi standard non polar	33892256
Merodesmosine,2TMS,isomer #22	C[Si](C)(C)NC(CC/C(=C\CCCC(N)C(=O)O)CN(CCCCC(N)C(=O)O)[Si](C)(C)C)C(=O)O	3711.9	Semi standard non polar	33892256
Merodesmosine,2TMS,isomer #23	C[Si](C)(C)N(C(CCC/C=C(\CCC(N)C(=O)O)CNCCCCC(N)C(=O)O)C(=O)O)[Si](C)(C)C	3825.8	Semi standard non polar	33892256
Merodesmosine,2TMS,isomer #24	C[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O)CN(CCCCC(N)C(=O)O)[Si](C)(C)C)C(=O)O	3712.0	Semi standard non polar	33892256
Merodesmosine,2TMS,isomer #3	C[Si](C)(C)NC(CC/C(=C\CCCC(N)C(=O)O)CNCCCCC(N)C(=O)O)C(=O)O[Si](C)(C)C	3624.1	Semi standard non polar	33892256
Merodesmosine,2TMS,isomer #4	C[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O[Si](C)(C)C)CNCCCCC(N)C(=O)O)C(=O)O	3640.7	Semi standard non polar	33892256
Merodesmosine,2TMS,isomer #5	C[Si](C)(C)NC(CCCCNC/C(=C/CCCC(N)C(=O)O)CCC(N)C(=O)O[Si](C)(C)C)C(=O)O	3631.8	Semi standard non polar	33892256
Merodesmosine,2TMS,isomer #6	C[Si](C)(C)OC(=O)C(N)CC/C(=C\CCCC(N)C(=O)O)CN(CCCCC(N)C(=O)O)[Si](C)(C)C	3592.9	Semi standard non polar	33892256
Merodesmosine,2TMS,isomer #7	C[Si](C)(C)OC(=O)C(N)CCC/C=C(\CCC(N)C(=O)O)CNCCCCC(N)C(=O)O[Si](C)(C)C	3506.3	Semi standard non polar	33892256
Merodesmosine,2TMS,isomer #8	C[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O)CNCCCCC(N)C(=O)O)C(=O)O[Si](C)(C)C	3632.0	Semi standard non polar	33892256
Merodesmosine,2TMS,isomer #9	C[Si](C)(C)NC(CC/C(=C\CCCC(N)C(=O)O[Si](C)(C)C)CNCCCCC(N)C(=O)O)C(=O)O	3626.4	Semi standard non polar	33892256
Merodesmosine,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)CCC/C=C(\CCC(N)C(=O)O[Si](C)(C)C)CNCCCCC(N)C(=O)O[Si](C)(C)C	3440.6	Semi standard non polar	33892256
Merodesmosine,3TMS,isomer #10	C[Si](C)(C)NC(CCC/C=C(\CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)CNCCCCC(N)C(=O)O)C(=O)O	3672.9	Semi standard non polar	33892256
Merodesmosine,3TMS,isomer #11	C[Si](C)(C)NC(CCCCNC/C(=C/CCCC(N)C(=O)O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	3665.8	Semi standard non polar	33892256
Merodesmosine,3TMS,isomer #12	C[Si](C)(C)OC(=O)C(CC/C(=C\CCCC(N)C(=O)O)CNCCCCC(N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3760.2	Semi standard non polar	33892256
Merodesmosine,3TMS,isomer #13	C[Si](C)(C)NC(CC/C(=C\CCCC(N)C(=O)O)CN(CCCCC(N)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3609.2	Semi standard non polar	33892256
Merodesmosine,3TMS,isomer #14	C[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O[Si](C)(C)C)CNCCCCC(N[Si](C)(C)C)C(=O)O)C(=O)O	3686.7	Semi standard non polar	33892256
Merodesmosine,3TMS,isomer #15	C[Si](C)(C)OC(=O)C(N)CC/C(=C\CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CNCCCCC(N)C(=O)O	3741.1	Semi standard non polar	33892256
Merodesmosine,3TMS,isomer #16	C[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O[Si](C)(C)C)CN(CCCCC(N)C(=O)O)[Si](C)(C)C)C(=O)O	3601.8	Semi standard non polar	33892256
Merodesmosine,3TMS,isomer #17	C[Si](C)(C)OC(=O)C(N)CC/C(=C\CCCC(N)C(=O)O)CNCCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3745.6	Semi standard non polar	33892256
Merodesmosine,3TMS,isomer #18	C[Si](C)(C)NC(CCCCN(C/C(=C/CCCC(N)C(=O)O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3602.8	Semi standard non polar	33892256
Merodesmosine,3TMS,isomer #19	C[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O)CNCCCCC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3541.5	Semi standard non polar	33892256
Merodesmosine,3TMS,isomer #2	C[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O[Si](C)(C)C)CNCCCCC(N)C(=O)O)C(=O)O[Si](C)(C)C	3540.2	Semi standard non polar	33892256
Merodesmosine,3TMS,isomer #20	C[Si](C)(C)NC(CC/C(=C\CCCC(N)C(=O)O[Si](C)(C)C)CNCCCCC(N)C(=O)O[Si](C)(C)C)C(=O)O	3540.9	Semi standard non polar	33892256
Merodesmosine,3TMS,isomer #21	C[Si](C)(C)NC(CCCCNC/C(=C/CCCC(N)C(=O)O[Si](C)(C)C)CCC(N)C(=O)O)C(=O)O[Si](C)(C)C	3535.4	Semi standard non polar	33892256
Merodesmosine,3TMS,isomer #22	C[Si](C)(C)OC(=O)C(N)CCC/C=C(\CCC(N)C(=O)O)CN(CCCCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3494.3	Semi standard non polar	33892256
Merodesmosine,3TMS,isomer #23	C[Si](C)(C)NC(CC/C(=C\CCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)CNCCCCC(N)C(=O)O)C(=O)O	3671.2	Semi standard non polar	33892256
Merodesmosine,3TMS,isomer #24	C[Si](C)(C)NC(CCCCNC/C(=C/CCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)CCC(N)C(=O)O)C(=O)O	3671.5	Semi standard non polar	33892256
Merodesmosine,3TMS,isomer #25	C[Si](C)(C)OC(=O)C(CCC/C=C(\CCC(N)C(=O)O)CNCCCCC(N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3743.1	Semi standard non polar	33892256
Merodesmosine,3TMS,isomer #26	C[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O)CN(CCCCC(N)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3605.8	Semi standard non polar	33892256
Merodesmosine,3TMS,isomer #27	C[Si](C)(C)NC(CCCCNC/C(=C/CCCC(N)C(=O)O[Si](C)(C)C)CCC(N[Si](C)(C)C)C(=O)O)C(=O)O	3671.8	Semi standard non polar	33892256
Merodesmosine,3TMS,isomer #28	C[Si](C)(C)OC(=O)C(N)CCC/C=C(\CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CNCCCCC(N)C(=O)O	3748.0	Semi standard non polar	33892256
Merodesmosine,3TMS,isomer #29	C[Si](C)(C)NC(CC/C(=C\CCCC(N)C(=O)O[Si](C)(C)C)CN(CCCCC(N)C(=O)O)[Si](C)(C)C)C(=O)O	3600.2	Semi standard non polar	33892256
Merodesmosine,3TMS,isomer #3	C[Si](C)(C)NC(CC/C(=C\CCCC(N)C(=O)O[Si](C)(C)C)CNCCCCC(N)C(=O)O)C(=O)O[Si](C)(C)C	3527.6	Semi standard non polar	33892256
Merodesmosine,3TMS,isomer #30	C[Si](C)(C)OC(=O)C(N)CCC/C=C(\CCC(N)C(=O)O)CNCCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3741.1	Semi standard non polar	33892256
Merodesmosine,3TMS,isomer #31	C[Si](C)(C)NC(CCCCN(C/C(=C/CCCC(N)C(=O)O[Si](C)(C)C)CCC(N)C(=O)O)[Si](C)(C)C)C(=O)O	3598.1	Semi standard non polar	33892256
Merodesmosine,3TMS,isomer #32	C[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O)CNCCCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	3674.0	Semi standard non polar	33892256
Merodesmosine,3TMS,isomer #33	C[Si](C)(C)NC(CC/C(=C\CCCC(N)C(=O)O)CNCCCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	3666.2	Semi standard non polar	33892256
Merodesmosine,3TMS,isomer #34	C[Si](C)(C)OC(=O)C(CCCCNC/C(=C/CCCC(N)C(=O)O)CCC(N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3750.8	Semi standard non polar	33892256
Merodesmosine,3TMS,isomer #35	C[Si](C)(C)NC(CCCCN(C/C(=C/CCCC(N)C(=O)O)CCC(N)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3608.7	Semi standard non polar	33892256
Merodesmosine,3TMS,isomer #36	C[Si](C)(C)NC(CCC/C=C(\CCC(N[Si](C)(C)C)C(=O)O)CNCCCCC(N)C(=O)O[Si](C)(C)C)C(=O)O	3681.2	Semi standard non polar	33892256
Merodesmosine,3TMS,isomer #37	C[Si](C)(C)OC(=O)C(N)CCCCNC/C(=C/CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CCC(N)C(=O)O	3736.1	Semi standard non polar	33892256
Merodesmosine,3TMS,isomer #38	C[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O)CN(CCCCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3596.3	Semi standard non polar	33892256
Merodesmosine,3TMS,isomer #39	C[Si](C)(C)OC(=O)C(N)CCCCNC/C(=C/CCCC(N)C(=O)O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3747.7	Semi standard non polar	33892256
Merodesmosine,3TMS,isomer #4	C[Si](C)(C)NC(CCCCNC/C(=C/CCCC(N)C(=O)O[Si](C)(C)C)CCC(N)C(=O)O[Si](C)(C)C)C(=O)O	3543.9	Semi standard non polar	33892256
Merodesmosine,3TMS,isomer #40	C[Si](C)(C)NC(CC/C(=C\CCCC(N)C(=O)O)CN(CCCCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3598.8	Semi standard non polar	33892256
Merodesmosine,3TMS,isomer #41	C[Si](C)(C)NC(CCC/C=C(\CCC(N[Si](C)(C)C)C(=O)O)CNCCCCC(N[Si](C)(C)C)C(=O)O)C(=O)O	3785.8	Semi standard non polar	33892256
Merodesmosine,3TMS,isomer #42	C[Si](C)(C)NC(CCCCNC/C(=C/CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CCC(N)C(=O)O)C(=O)O	3836.3	Semi standard non polar	33892256
Merodesmosine,3TMS,isomer #43	C[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O)CN(CCCCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)O	3724.8	Semi standard non polar	33892256
Merodesmosine,3TMS,isomer #44	C[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O)CNCCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3848.5	Semi standard non polar	33892256
Merodesmosine,3TMS,isomer #45	C[Si](C)(C)NC(CC/C(=C\CCCC(N)C(=O)O)CNCCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3841.3	Semi standard non polar	33892256
Merodesmosine,3TMS,isomer #46	C[Si](C)(C)NC(CCCCN(C/C(=C/CCCC(N)C(=O)O)CCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)O	3724.2	Semi standard non polar	33892256
Merodesmosine,3TMS,isomer #47	C[Si](C)(C)NC(CCCCNC/C(=C/CCCC(N)C(=O)O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3844.4	Semi standard non polar	33892256
Merodesmosine,3TMS,isomer #48	C[Si](C)(C)N(CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C/C(=C/CCCC(N)C(=O)O)CCC(N)C(=O)O	3780.2	Semi standard non polar	33892256
Merodesmosine,3TMS,isomer #49	C[Si](C)(C)NC(CC/C(=C\CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CNCCCCC(N)C(=O)O)C(=O)O	3833.3	Semi standard non polar	33892256
Merodesmosine,3TMS,isomer #5	C[Si](C)(C)OC(=O)C(N)CCC/C=C(\CCC(N)C(=O)O[Si](C)(C)C)CN(CCCCC(N)C(=O)O)[Si](C)(C)C	3496.9	Semi standard non polar	33892256
Merodesmosine,3TMS,isomer #50	C[Si](C)(C)NC(CCC/C=C(\CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CNCCCCC(N)C(=O)O)C(=O)O	3848.8	Semi standard non polar	33892256
Merodesmosine,3TMS,isomer #51	C[Si](C)(C)NC(CCC/C=C(\CCC(N[Si](C)(C)C)C(=O)O)CN(CCCCC(N)C(=O)O)[Si](C)(C)C)C(=O)O	3717.4	Semi standard non polar	33892256
Merodesmosine,3TMS,isomer #52	C[Si](C)(C)N(CCCCC(N)C(=O)O)C/C(=C/CCCC(N)C(=O)O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3790.7	Semi standard non polar	33892256
Merodesmosine,3TMS,isomer #53	C[Si](C)(C)N(CCCCC(N)C(=O)O)C/C(=C/CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CCC(N)C(=O)O	3779.4	Semi standard non polar	33892256
Merodesmosine,3TMS,isomer #6	C[Si](C)(C)NC(CCCCNC/C(=C/CCCC(N)C(=O)O)CCC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3534.2	Semi standard non polar	33892256
Merodesmosine,3TMS,isomer #7	C[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O[Si](C)(C)C)CNCCCCC(N)C(=O)O[Si](C)(C)C)C(=O)O	3553.6	Semi standard non polar	33892256
Merodesmosine,3TMS,isomer #8	C[Si](C)(C)NC(CC/C(=C\CCCC(N)C(=O)O)CNCCCCC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3528.1	Semi standard non polar	33892256
Merodesmosine,3TMS,isomer #9	C[Si](C)(C)OC(=O)C(N)CCCCN(C/C(=C/CCCC(N)C(=O)O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3495.4	Semi standard non polar	33892256
Merodesmosine,4TMS,isomer #1	C[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O[Si](C)(C)C)CNCCCCC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3455.2	Semi standard non polar	33892256
Merodesmosine,4TMS,isomer #1	C[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O[Si](C)(C)C)CNCCCCC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3412.4	Standard non polar	33892256
Merodesmosine,4TMS,isomer #10	C[Si](C)(C)OC(=O)C(N)CCC/C=C(\CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CNCCCCC(N)C(=O)O	3689.7	Semi standard non polar	33892256
Merodesmosine,4TMS,isomer #10	C[Si](C)(C)OC(=O)C(N)CCC/C=C(\CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CNCCCCC(N)C(=O)O	3493.8	Standard non polar	33892256
Merodesmosine,4TMS,isomer #11	C[Si](C)(C)NC(CC/C(=C\CCCC(N)C(=O)O[Si](C)(C)C)CN(CCCCC(N)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3508.5	Semi standard non polar	33892256
Merodesmosine,4TMS,isomer #11	C[Si](C)(C)NC(CC/C(=C\CCCC(N)C(=O)O[Si](C)(C)C)CN(CCCCC(N)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3401.9	Standard non polar	33892256
Merodesmosine,4TMS,isomer #12	C[Si](C)(C)OC(=O)C(N)CCC/C=C(\CCC(N)C(=O)O[Si](C)(C)C)CNCCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3666.4	Semi standard non polar	33892256
Merodesmosine,4TMS,isomer #12	C[Si](C)(C)OC(=O)C(N)CCC/C=C(\CCC(N)C(=O)O[Si](C)(C)C)CNCCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3492.0	Standard non polar	33892256
Merodesmosine,4TMS,isomer #13	C[Si](C)(C)NC(CCCCN(C/C(=C/CCCC(N)C(=O)O[Si](C)(C)C)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3510.1	Semi standard non polar	33892256
Merodesmosine,4TMS,isomer #13	C[Si](C)(C)NC(CCCCN(C/C(=C/CCCC(N)C(=O)O[Si](C)(C)C)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3406.4	Standard non polar	33892256
Merodesmosine,4TMS,isomer #14	C[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O[Si](C)(C)C)CNCCCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	3567.8	Semi standard non polar	33892256
Merodesmosine,4TMS,isomer #14	C[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O[Si](C)(C)C)CNCCCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	3495.0	Standard non polar	33892256
Merodesmosine,4TMS,isomer #15	C[Si](C)(C)NC(CCCCNC/C(=C/CCCC(N)C(=O)O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3538.5	Semi standard non polar	33892256
Merodesmosine,4TMS,isomer #15	C[Si](C)(C)NC(CCCCNC/C(=C/CCCC(N)C(=O)O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3492.8	Standard non polar	33892256
Merodesmosine,4TMS,isomer #16	C[Si](C)(C)OC(=O)C(N)CC/C(=C\CCCC(N)C(=O)O)CNCCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3687.2	Semi standard non polar	33892256
Merodesmosine,4TMS,isomer #16	C[Si](C)(C)OC(=O)C(N)CC/C(=C\CCCC(N)C(=O)O)CNCCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3493.2	Standard non polar	33892256
Merodesmosine,4TMS,isomer #17	C[Si](C)(C)NC(CCCCN(C/C(=C/CCCC(N)C(=O)O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3510.6	Semi standard non polar	33892256
Merodesmosine,4TMS,isomer #17	C[Si](C)(C)NC(CCCCN(C/C(=C/CCCC(N)C(=O)O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3403.1	Standard non polar	33892256
Merodesmosine,4TMS,isomer #18	C[Si](C)(C)NC(CCC/C=C(\CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)CNCCCCC(N)C(=O)O[Si](C)(C)C)C(=O)O	3562.7	Semi standard non polar	33892256
Merodesmosine,4TMS,isomer #18	C[Si](C)(C)NC(CCC/C=C(\CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)CNCCCCC(N)C(=O)O[Si](C)(C)C)C(=O)O	3495.9	Standard non polar	33892256
Merodesmosine,4TMS,isomer #19	C[Si](C)(C)OC(=O)C(N)CCCCNC/C(=C/CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CCC(N)C(=O)O[Si](C)(C)C	3660.5	Semi standard non polar	33892256
Merodesmosine,4TMS,isomer #19	C[Si](C)(C)OC(=O)C(N)CCCCNC/C(=C/CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CCC(N)C(=O)O[Si](C)(C)C	3487.0	Standard non polar	33892256
Merodesmosine,4TMS,isomer #2	C[Si](C)(C)NC(CC/C(=C\CCCC(N)C(=O)O[Si](C)(C)C)CNCCCCC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3451.7	Semi standard non polar	33892256
Merodesmosine,4TMS,isomer #2	C[Si](C)(C)NC(CC/C(=C\CCCC(N)C(=O)O[Si](C)(C)C)CNCCCCC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3417.4	Standard non polar	33892256
Merodesmosine,4TMS,isomer #20	C[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O[Si](C)(C)C)CN(CCCCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3508.4	Semi standard non polar	33892256
Merodesmosine,4TMS,isomer #20	C[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O[Si](C)(C)C)CN(CCCCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3407.9	Standard non polar	33892256
Merodesmosine,4TMS,isomer #21	C[Si](C)(C)OC(=O)C(N)CCCCNC/C(=C/CCCC(N)C(=O)O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3687.3	Semi standard non polar	33892256
Merodesmosine,4TMS,isomer #21	C[Si](C)(C)OC(=O)C(N)CCCCNC/C(=C/CCCC(N)C(=O)O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3493.7	Standard non polar	33892256
Merodesmosine,4TMS,isomer #22	C[Si](C)(C)NC(CC/C(=C\CCCC(N)C(=O)O)CN(CCCCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3506.6	Semi standard non polar	33892256
Merodesmosine,4TMS,isomer #22	C[Si](C)(C)NC(CC/C(=C\CCCC(N)C(=O)O)CN(CCCCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3403.2	Standard non polar	33892256
Merodesmosine,4TMS,isomer #23	C[Si](C)(C)NC(CCC/C=C(\CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)CNCCCCC(N[Si](C)(C)C)C(=O)O)C(=O)O	3697.9	Semi standard non polar	33892256
Merodesmosine,4TMS,isomer #23	C[Si](C)(C)NC(CCC/C=C(\CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)CNCCCCC(N[Si](C)(C)C)C(=O)O)C(=O)O	3567.3	Standard non polar	33892256
Merodesmosine,4TMS,isomer #24	C[Si](C)(C)NC(CC/C(=C\CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CNCCCCC(N)C(=O)O)C(=O)O[Si](C)(C)C	3758.7	Semi standard non polar	33892256
Merodesmosine,4TMS,isomer #24	C[Si](C)(C)NC(CC/C(=C\CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CNCCCCC(N)C(=O)O)C(=O)O[Si](C)(C)C	3565.7	Standard non polar	33892256
Merodesmosine,4TMS,isomer #25	C[Si](C)(C)NC(CCC/C=C(\CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CNCCCCC(N)C(=O)O)C(=O)O	3781.9	Semi standard non polar	33892256
Merodesmosine,4TMS,isomer #25	C[Si](C)(C)NC(CCC/C=C(\CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CNCCCCC(N)C(=O)O)C(=O)O	3566.9	Standard non polar	33892256
Merodesmosine,4TMS,isomer #26	C[Si](C)(C)NC(CCC/C=C(\CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)CN(CCCCC(N)C(=O)O)[Si](C)(C)C)C(=O)O	3617.5	Semi standard non polar	33892256
Merodesmosine,4TMS,isomer #26	C[Si](C)(C)NC(CCC/C=C(\CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)CN(CCCCC(N)C(=O)O)[Si](C)(C)C)C(=O)O	3485.0	Standard non polar	33892256
Merodesmosine,4TMS,isomer #27	C[Si](C)(C)NC(CC/C(=C\CCCC(N)C(=O)O)CNCCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3765.8	Semi standard non polar	33892256
Merodesmosine,4TMS,isomer #27	C[Si](C)(C)NC(CC/C(=C\CCCC(N)C(=O)O)CNCCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3571.8	Standard non polar	33892256
Merodesmosine,4TMS,isomer #28	C[Si](C)(C)NC(CCCCN(C/C(=C/CCCC(N)C(=O)O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3617.9	Semi standard non polar	33892256
Merodesmosine,4TMS,isomer #28	C[Si](C)(C)NC(CCCCN(C/C(=C/CCCC(N)C(=O)O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3484.7	Standard non polar	33892256
Merodesmosine,4TMS,isomer #29	C[Si](C)(C)NC(CCCCNC/C(=C/CCCC(N)C(=O)O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3776.2	Semi standard non polar	33892256
Merodesmosine,4TMS,isomer #29	C[Si](C)(C)NC(CCCCNC/C(=C/CCCC(N)C(=O)O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3569.0	Standard non polar	33892256
Merodesmosine,4TMS,isomer #3	C[Si](C)(C)NC(CCCCNC/C(=C/CCCC(N)C(=O)O[Si](C)(C)C)CCC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3458.6	Semi standard non polar	33892256
Merodesmosine,4TMS,isomer #3	C[Si](C)(C)NC(CCCCNC/C(=C/CCCC(N)C(=O)O[Si](C)(C)C)CCC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3415.0	Standard non polar	33892256
Merodesmosine,4TMS,isomer #30	C[Si](C)(C)OC(=O)C(CC/C(=C\CCCC(N)C(=O)O)CN(CCCCC(N)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3741.2	Semi standard non polar	33892256
Merodesmosine,4TMS,isomer #30	C[Si](C)(C)OC(=O)C(CC/C(=C\CCCC(N)C(=O)O)CN(CCCCC(N)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3501.4	Standard non polar	33892256
Merodesmosine,4TMS,isomer #31	C[Si](C)(C)NC(CCCCNC/C(=C/CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CCC(N)C(=O)O[Si](C)(C)C)C(=O)O	3753.0	Semi standard non polar	33892256
Merodesmosine,4TMS,isomer #31	C[Si](C)(C)NC(CCCCNC/C(=C/CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CCC(N)C(=O)O[Si](C)(C)C)C(=O)O	3561.8	Standard non polar	33892256
Merodesmosine,4TMS,isomer #32	C[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O[Si](C)(C)C)CN(CCCCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)O	3621.7	Semi standard non polar	33892256
Merodesmosine,4TMS,isomer #32	C[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O[Si](C)(C)C)CN(CCCCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)O	3478.6	Standard non polar	33892256
Merodesmosine,4TMS,isomer #33	C[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O[Si](C)(C)C)CNCCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3762.4	Semi standard non polar	33892256
Merodesmosine,4TMS,isomer #33	C[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O[Si](C)(C)C)CNCCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3566.3	Standard non polar	33892256
Merodesmosine,4TMS,isomer #34	C[Si](C)(C)OC(=O)C(N)CC/C(=C\CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CN(CCCCC(N)C(=O)O)[Si](C)(C)C	3711.5	Semi standard non polar	33892256
Merodesmosine,4TMS,isomer #34	C[Si](C)(C)OC(=O)C(N)CC/C(=C\CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CN(CCCCC(N)C(=O)O)[Si](C)(C)C	3487.3	Standard non polar	33892256
Merodesmosine,4TMS,isomer #35	C[Si](C)(C)OC(=O)C(N)CC/C(=C\CCCC(N)C(=O)O)CN(CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3711.5	Semi standard non polar	33892256
Merodesmosine,4TMS,isomer #35	C[Si](C)(C)OC(=O)C(N)CC/C(=C\CCCC(N)C(=O)O)CN(CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3488.3	Standard non polar	33892256
Merodesmosine,4TMS,isomer #36	C[Si](C)(C)NC(CC/C(=C\CCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)CNCCCCC(N)C(=O)O[Si](C)(C)C)C(=O)O	3559.5	Semi standard non polar	33892256
Merodesmosine,4TMS,isomer #36	C[Si](C)(C)NC(CC/C(=C\CCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)CNCCCCC(N)C(=O)O[Si](C)(C)C)C(=O)O	3495.1	Standard non polar	33892256
Merodesmosine,4TMS,isomer #37	C[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O)CNCCCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3543.3	Semi standard non polar	33892256
Merodesmosine,4TMS,isomer #37	C[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O)CNCCCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3483.5	Standard non polar	33892256
Merodesmosine,4TMS,isomer #38	C[Si](C)(C)OC(=O)C(N)CCCCNC/C(=C/CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CCC(N)C(=O)O	3677.2	Semi standard non polar	33892256
Merodesmosine,4TMS,isomer #38	C[Si](C)(C)OC(=O)C(N)CCCCNC/C(=C/CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CCC(N)C(=O)O	3484.8	Standard non polar	33892256
Merodesmosine,4TMS,isomer #39	C[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O)CN(CCCCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3504.3	Semi standard non polar	33892256
Merodesmosine,4TMS,isomer #39	C[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O)CN(CCCCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3398.4	Standard non polar	33892256
Merodesmosine,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(N)CCC/C=C(\CCC(N)C(=O)O[Si](C)(C)C)CN(CCCCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3434.3	Semi standard non polar	33892256
Merodesmosine,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(N)CCC/C=C(\CCC(N)C(=O)O[Si](C)(C)C)CN(CCCCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3333.5	Standard non polar	33892256
Merodesmosine,4TMS,isomer #40	C[Si](C)(C)NC(CC/C(=C\CCCC(N)C(=O)O[Si](C)(C)C)CNCCCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	3556.2	Semi standard non polar	33892256
Merodesmosine,4TMS,isomer #40	C[Si](C)(C)NC(CC/C(=C\CCCC(N)C(=O)O[Si](C)(C)C)CNCCCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	3498.0	Standard non polar	33892256
Merodesmosine,4TMS,isomer #41	C[Si](C)(C)OC(=O)C(N)CCC/C=C(\CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CNCCCCC(N)C(=O)O[Si](C)(C)C	3667.6	Semi standard non polar	33892256
Merodesmosine,4TMS,isomer #41	C[Si](C)(C)OC(=O)C(N)CCC/C=C(\CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CNCCCCC(N)C(=O)O[Si](C)(C)C	3492.7	Standard non polar	33892256
Merodesmosine,4TMS,isomer #42	C[Si](C)(C)NC(CC/C(=C\CCCC(N)C(=O)O[Si](C)(C)C)CN(CCCCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3508.5	Semi standard non polar	33892256
Merodesmosine,4TMS,isomer #42	C[Si](C)(C)NC(CC/C(=C\CCCC(N)C(=O)O[Si](C)(C)C)CN(CCCCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3406.7	Standard non polar	33892256
Merodesmosine,4TMS,isomer #43	C[Si](C)(C)OC(=O)C(N)CCC/C=C(\CCC(N)C(=O)O)CNCCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3685.5	Semi standard non polar	33892256
Merodesmosine,4TMS,isomer #43	C[Si](C)(C)OC(=O)C(N)CCC/C=C(\CCC(N)C(=O)O)CNCCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3489.4	Standard non polar	33892256
Merodesmosine,4TMS,isomer #44	C[Si](C)(C)NC(CCCCN(C/C(=C/CCCC(N)C(=O)O[Si](C)(C)C)CCC(N)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3507.8	Semi standard non polar	33892256
Merodesmosine,4TMS,isomer #44	C[Si](C)(C)NC(CCCCN(C/C(=C/CCCC(N)C(=O)O[Si](C)(C)C)CCC(N)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3398.2	Standard non polar	33892256
Merodesmosine,4TMS,isomer #45	C[Si](C)(C)NC(CCCCNC/C(=C/CCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)CCC(N[Si](C)(C)C)C(=O)O)C(=O)O	3695.2	Semi standard non polar	33892256
Merodesmosine,4TMS,isomer #45	C[Si](C)(C)NC(CCCCNC/C(=C/CCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)CCC(N[Si](C)(C)C)C(=O)O)C(=O)O	3566.6	Standard non polar	33892256
Merodesmosine,4TMS,isomer #46	C[Si](C)(C)NC(CCC/C=C(\CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CNCCCCC(N)C(=O)O)C(=O)O[Si](C)(C)C	3771.4	Semi standard non polar	33892256
Merodesmosine,4TMS,isomer #46	C[Si](C)(C)NC(CCC/C=C(\CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CNCCCCC(N)C(=O)O)C(=O)O[Si](C)(C)C	3569.9	Standard non polar	33892256
Merodesmosine,4TMS,isomer #47	C[Si](C)(C)NC(CC/C(=C\CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CNCCCCC(N)C(=O)O)C(=O)O	3760.4	Semi standard non polar	33892256
Merodesmosine,4TMS,isomer #47	C[Si](C)(C)NC(CC/C(=C\CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CNCCCCC(N)C(=O)O)C(=O)O	3561.0	Standard non polar	33892256
Merodesmosine,4TMS,isomer #48	C[Si](C)(C)NC(CC/C(=C\CCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)CN(CCCCC(N)C(=O)O)[Si](C)(C)C)C(=O)O	3613.1	Semi standard non polar	33892256
Merodesmosine,4TMS,isomer #48	C[Si](C)(C)NC(CC/C(=C\CCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)CN(CCCCC(N)C(=O)O)[Si](C)(C)C)C(=O)O	3484.2	Standard non polar	33892256
Merodesmosine,4TMS,isomer #49	C[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O)CNCCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3767.3	Semi standard non polar	33892256
Merodesmosine,4TMS,isomer #49	C[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O)CNCCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3567.8	Standard non polar	33892256
Merodesmosine,4TMS,isomer #5	C[Si](C)(C)NC(CCC/C=C(\CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)CNCCCCC(N)C(=O)O)C(=O)O[Si](C)(C)C	3540.9	Semi standard non polar	33892256
Merodesmosine,4TMS,isomer #5	C[Si](C)(C)NC(CCC/C=C(\CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)CNCCCCC(N)C(=O)O)C(=O)O[Si](C)(C)C	3490.0	Standard non polar	33892256
Merodesmosine,4TMS,isomer #50	C[Si](C)(C)NC(CCCCN(C/C(=C/CCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)CCC(N)C(=O)O)[Si](C)(C)C)C(=O)O	3612.0	Semi standard non polar	33892256
Merodesmosine,4TMS,isomer #50	C[Si](C)(C)NC(CCCCN(C/C(=C/CCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)CCC(N)C(=O)O)[Si](C)(C)C)C(=O)O	3482.2	Standard non polar	33892256
Merodesmosine,4TMS,isomer #51	C[Si](C)(C)NC(CCCCNC/C(=C/CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CCC(N)C(=O)O)C(=O)O	3760.7	Semi standard non polar	33892256
Merodesmosine,4TMS,isomer #51	C[Si](C)(C)NC(CCCCNC/C(=C/CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CCC(N)C(=O)O)C(=O)O	3560.1	Standard non polar	33892256
Merodesmosine,4TMS,isomer #52	C[Si](C)(C)OC(=O)C(CCC/C=C(\CCC(N)C(=O)O)CN(CCCCC(N)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3723.4	Semi standard non polar	33892256
Merodesmosine,4TMS,isomer #52	C[Si](C)(C)OC(=O)C(CCC/C=C(\CCC(N)C(=O)O)CN(CCCCC(N)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3498.8	Standard non polar	33892256
Merodesmosine,4TMS,isomer #53	C[Si](C)(C)NC(CC/C(=C\CCCC(N)C(=O)O[Si](C)(C)C)CNCCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3752.8	Semi standard non polar	33892256
Merodesmosine,4TMS,isomer #53	C[Si](C)(C)NC(CC/C(=C\CCCC(N)C(=O)O[Si](C)(C)C)CNCCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3568.7	Standard non polar	33892256
Merodesmosine,4TMS,isomer #54	C[Si](C)(C)NC(CCCCN(C/C(=C/CCCC(N)C(=O)O[Si](C)(C)C)CCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)O	3616.0	Semi standard non polar	33892256
Merodesmosine,4TMS,isomer #54	C[Si](C)(C)NC(CCCCN(C/C(=C/CCCC(N)C(=O)O[Si](C)(C)C)CCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)O	3479.3	Standard non polar	33892256
Merodesmosine,4TMS,isomer #55	C[Si](C)(C)NC(CCCCNC/C(=C/CCCC(N)C(=O)O[Si](C)(C)C)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3758.4	Semi standard non polar	33892256
Merodesmosine,4TMS,isomer #55	C[Si](C)(C)NC(CCCCNC/C(=C/CCCC(N)C(=O)O[Si](C)(C)C)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3569.5	Standard non polar	33892256
Merodesmosine,4TMS,isomer #56	C[Si](C)(C)OC(=O)C(N)CCC/C=C(\CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CN(CCCCC(N)C(=O)O)[Si](C)(C)C	3717.3	Semi standard non polar	33892256
Merodesmosine,4TMS,isomer #56	C[Si](C)(C)OC(=O)C(N)CCC/C=C(\CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CN(CCCCC(N)C(=O)O)[Si](C)(C)C	3487.4	Standard non polar	33892256
Merodesmosine,4TMS,isomer #57	C[Si](C)(C)OC(=O)C(N)CCC/C=C(\CCC(N)C(=O)O)CN(CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3707.5	Semi standard non polar	33892256
Merodesmosine,4TMS,isomer #57	C[Si](C)(C)OC(=O)C(N)CCC/C=C(\CCC(N)C(=O)O)CN(CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3486.7	Standard non polar	33892256
Merodesmosine,4TMS,isomer #58	C[Si](C)(C)NC(CCC/C=C(\CCC(N[Si](C)(C)C)C(=O)O)CNCCCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	3698.3	Semi standard non polar	33892256
Merodesmosine,4TMS,isomer #58	C[Si](C)(C)NC(CCC/C=C(\CCC(N[Si](C)(C)C)C(=O)O)CNCCCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	3567.2	Standard non polar	33892256
Merodesmosine,4TMS,isomer #59	C[Si](C)(C)NC(CCCCNC/C(=C/CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CCC(N)C(=O)O)C(=O)O[Si](C)(C)C	3759.7	Semi standard non polar	33892256
Merodesmosine,4TMS,isomer #59	C[Si](C)(C)NC(CCCCNC/C(=C/CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CCC(N)C(=O)O)C(=O)O[Si](C)(C)C	3564.5	Standard non polar	33892256
Merodesmosine,4TMS,isomer #6	C[Si](C)(C)NC(CCCCNC/C(=C/CCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)CCC(N)C(=O)O[Si](C)(C)C)C(=O)O	3563.4	Semi standard non polar	33892256
Merodesmosine,4TMS,isomer #6	C[Si](C)(C)NC(CCCCNC/C(=C/CCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)CCC(N)C(=O)O[Si](C)(C)C)C(=O)O	3494.3	Standard non polar	33892256
Merodesmosine,4TMS,isomer #60	C[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O)CN(CCCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3614.7	Semi standard non polar	33892256
Merodesmosine,4TMS,isomer #60	C[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O)CN(CCCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3483.1	Standard non polar	33892256
Merodesmosine,4TMS,isomer #61	C[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O)CNCCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3773.8	Semi standard non polar	33892256
Merodesmosine,4TMS,isomer #61	C[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O)CNCCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3564.6	Standard non polar	33892256
Merodesmosine,4TMS,isomer #62	C[Si](C)(C)NC(CCCCNC/C(=C/CCCC(N)C(=O)O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3770.1	Semi standard non polar	33892256
Merodesmosine,4TMS,isomer #62	C[Si](C)(C)NC(CCCCNC/C(=C/CCCC(N)C(=O)O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3572.7	Standard non polar	33892256
Merodesmosine,4TMS,isomer #63	C[Si](C)(C)NC(CC/C(=C\CCCC(N)C(=O)O)CN(CCCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3615.8	Semi standard non polar	33892256
Merodesmosine,4TMS,isomer #63	C[Si](C)(C)NC(CC/C(=C\CCCC(N)C(=O)O)CN(CCCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3484.7	Standard non polar	33892256
Merodesmosine,4TMS,isomer #64	C[Si](C)(C)NC(CC/C(=C\CCCC(N)C(=O)O)CNCCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3769.1	Semi standard non polar	33892256
Merodesmosine,4TMS,isomer #64	C[Si](C)(C)NC(CC/C(=C\CCCC(N)C(=O)O)CNCCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3567.6	Standard non polar	33892256
Merodesmosine,4TMS,isomer #65	C[Si](C)(C)OC(=O)C(CCCCN(C/C(=C/CCCC(N)C(=O)O)CCC(N)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3724.0	Semi standard non polar	33892256
Merodesmosine,4TMS,isomer #65	C[Si](C)(C)OC(=O)C(CCCCN(C/C(=C/CCCC(N)C(=O)O)CCC(N)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3500.0	Standard non polar	33892256
Merodesmosine,4TMS,isomer #66	C[Si](C)(C)NC(CC/C(=C\CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CNCCCCC(N)C(=O)O[Si](C)(C)C)C(=O)O	3746.8	Semi standard non polar	33892256
Merodesmosine,4TMS,isomer #66	C[Si](C)(C)NC(CC/C(=C\CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CNCCCCC(N)C(=O)O[Si](C)(C)C)C(=O)O	3562.0	Standard non polar	33892256
Merodesmosine,4TMS,isomer #67	C[Si](C)(C)NC(CCC/C=C(\CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CNCCCCC(N)C(=O)O[Si](C)(C)C)C(=O)O	3762.9	Semi standard non polar	33892256
Merodesmosine,4TMS,isomer #67	C[Si](C)(C)NC(CCC/C=C(\CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CNCCCCC(N)C(=O)O[Si](C)(C)C)C(=O)O	3567.3	Standard non polar	33892256
Merodesmosine,4TMS,isomer #68	C[Si](C)(C)NC(CCC/C=C(\CCC(N[Si](C)(C)C)C(=O)O)CN(CCCCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3616.2	Semi standard non polar	33892256
Merodesmosine,4TMS,isomer #68	C[Si](C)(C)NC(CCC/C=C(\CCC(N[Si](C)(C)C)C(=O)O)CN(CCCCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3480.2	Standard non polar	33892256
Merodesmosine,4TMS,isomer #69	C[Si](C)(C)OC(=O)C(N)CCCCN(C/C(=C/CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CCC(N)C(=O)O)[Si](C)(C)C	3706.2	Semi standard non polar	33892256
Merodesmosine,4TMS,isomer #69	C[Si](C)(C)OC(=O)C(N)CCCCN(C/C(=C/CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CCC(N)C(=O)O)[Si](C)(C)C	3486.6	Standard non polar	33892256
Merodesmosine,4TMS,isomer #7	C[Si](C)(C)OC(=O)C(N)CC/C(=C\CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CNCCCCC(N)C(=O)O	3680.7	Semi standard non polar	33892256
Merodesmosine,4TMS,isomer #7	C[Si](C)(C)OC(=O)C(N)CC/C(=C\CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CNCCCCC(N)C(=O)O	3488.7	Standard non polar	33892256
Merodesmosine,4TMS,isomer #70	C[Si](C)(C)OC(=O)C(N)CCCCN(C/C(=C/CCCC(N)C(=O)O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3716.1	Semi standard non polar	33892256
Merodesmosine,4TMS,isomer #70	C[Si](C)(C)OC(=O)C(N)CCCCN(C/C(=C/CCCC(N)C(=O)O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3488.3	Standard non polar	33892256
Merodesmosine,4TMS,isomer #71	C[Si](C)(C)NC(CCCCNC/C(=C/CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CCC(N[Si](C)(C)C)C(=O)O)C(=O)O	3858.8	Semi standard non polar	33892256
Merodesmosine,4TMS,isomer #71	C[Si](C)(C)NC(CCCCNC/C(=C/CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CCC(N[Si](C)(C)C)C(=O)O)C(=O)O	3617.5	Standard non polar	33892256
Merodesmosine,4TMS,isomer #72	C[Si](C)(C)NC(CCC/C=C(\CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CNCCCCC(N[Si](C)(C)C)C(=O)O)C(=O)O	3871.2	Semi standard non polar	33892256
Merodesmosine,4TMS,isomer #72	C[Si](C)(C)NC(CCC/C=C(\CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CNCCCCC(N[Si](C)(C)C)C(=O)O)C(=O)O	3623.8	Standard non polar	33892256
Merodesmosine,4TMS,isomer #73	C[Si](C)(C)NC(CCC/C=C(\CCC(N[Si](C)(C)C)C(=O)O)CN(CCCCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)O	3744.5	Semi standard non polar	33892256
Merodesmosine,4TMS,isomer #73	C[Si](C)(C)NC(CCC/C=C(\CCC(N[Si](C)(C)C)C(=O)O)CN(CCCCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)O	3527.8	Standard non polar	33892256
Merodesmosine,4TMS,isomer #74	C[Si](C)(C)NC(CCC/C=C(\CCC(N[Si](C)(C)C)C(=O)O)CNCCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3868.0	Semi standard non polar	33892256
Merodesmosine,4TMS,isomer #74	C[Si](C)(C)NC(CCC/C=C(\CCC(N[Si](C)(C)C)C(=O)O)CNCCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3623.7	Standard non polar	33892256
Merodesmosine,4TMS,isomer #75	C[Si](C)(C)N(C(CCC/C=C(\CCC(N)C(=O)O)CNCCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3910.9	Semi standard non polar	33892256
Merodesmosine,4TMS,isomer #75	C[Si](C)(C)N(C(CCC/C=C(\CCC(N)C(=O)O)CNCCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3647.4	Standard non polar	33892256
Merodesmosine,4TMS,isomer #76	C[Si](C)(C)NC(CCCCN(C/C(=C/CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CCC(N)C(=O)O)[Si](C)(C)C)C(=O)O	3777.2	Semi standard non polar	33892256
Merodesmosine,4TMS,isomer #76	C[Si](C)(C)NC(CCCCN(C/C(=C/CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CCC(N)C(=O)O)[Si](C)(C)C)C(=O)O	3560.5	Standard non polar	33892256
Merodesmosine,4TMS,isomer #77	C[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O)CN(CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3775.8	Semi standard non polar	33892256
Merodesmosine,4TMS,isomer #77	C[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O)CN(CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3562.6	Standard non polar	33892256
Merodesmosine,4TMS,isomer #78	C[Si](C)(C)N(C(CCCCNC/C(=C/CCCC(N)C(=O)O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3917.6	Semi standard non polar	33892256
Merodesmosine,4TMS,isomer #78	C[Si](C)(C)N(C(CCCCNC/C(=C/CCCC(N)C(=O)O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3654.5	Standard non polar	33892256
Merodesmosine,4TMS,isomer #79	C[Si](C)(C)NC(CC/C(=C\CCCC(N)C(=O)O)CN(CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3772.2	Semi standard non polar	33892256
Merodesmosine,4TMS,isomer #79	C[Si](C)(C)NC(CC/C(=C\CCCC(N)C(=O)O)CN(CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3564.1	Standard non polar	33892256
Merodesmosine,4TMS,isomer #8	C[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O[Si](C)(C)C)CN(CCCCC(N)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3508.5	Semi standard non polar	33892256
Merodesmosine,4TMS,isomer #8	C[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O[Si](C)(C)C)CN(CCCCC(N)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3401.9	Standard non polar	33892256
Merodesmosine,4TMS,isomer #80	C[Si](C)(C)NC(CCCCN(C/C(=C/CCCC(N)C(=O)O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3782.9	Semi standard non polar	33892256
Merodesmosine,4TMS,isomer #80	C[Si](C)(C)NC(CCCCN(C/C(=C/CCCC(N)C(=O)O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3564.1	Standard non polar	33892256
Merodesmosine,4TMS,isomer #81	C[Si](C)(C)N(C(CCC/C=C(\CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CNCCCCC(N)C(=O)O)C(=O)O)[Si](C)(C)C	3914.0	Semi standard non polar	33892256
Merodesmosine,4TMS,isomer #81	C[Si](C)(C)N(C(CCC/C=C(\CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CNCCCCC(N)C(=O)O)C(=O)O)[Si](C)(C)C	3648.6	Standard non polar	33892256
Merodesmosine,4TMS,isomer #82	C[Si](C)(C)NC(CC/C(=C\CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CN(CCCCC(N)C(=O)O)[Si](C)(C)C)C(=O)O	3772.3	Semi standard non polar	33892256
Merodesmosine,4TMS,isomer #82	C[Si](C)(C)NC(CC/C(=C\CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CN(CCCCC(N)C(=O)O)[Si](C)(C)C)C(=O)O	3561.9	Standard non polar	33892256
Merodesmosine,4TMS,isomer #83	C[Si](C)(C)NC(CCC/C=C(\CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CN(CCCCC(N)C(=O)O)[Si](C)(C)C)C(=O)O	3781.5	Semi standard non polar	33892256
Merodesmosine,4TMS,isomer #83	C[Si](C)(C)NC(CCC/C=C(\CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CN(CCCCC(N)C(=O)O)[Si](C)(C)C)C(=O)O	3564.1	Standard non polar	33892256
Merodesmosine,4TMS,isomer #9	C[Si](C)(C)NC(CCCCNC/C(=C/CCCC(N)C(=O)O[Si](C)(C)C)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	3555.5	Semi standard non polar	33892256
Merodesmosine,4TMS,isomer #9	C[Si](C)(C)NC(CCCCNC/C(=C/CCCC(N)C(=O)O[Si](C)(C)C)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	3498.1	Standard non polar	33892256
Merodesmosine,5TMS,isomer #1	C[Si](C)(C)NC(CCC/C=C(\CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)CNCCCCC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3450.2	Semi standard non polar	33892256
Merodesmosine,5TMS,isomer #1	C[Si](C)(C)NC(CCC/C=C(\CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)CNCCCCC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3512.0	Standard non polar	33892256
Merodesmosine,5TMS,isomer #10	C[Si](C)(C)NC(CCCCNC/C(=C/CCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	3562.3	Semi standard non polar	33892256
Merodesmosine,5TMS,isomer #10	C[Si](C)(C)NC(CCCCNC/C(=C/CCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	3592.7	Standard non polar	33892256
Merodesmosine,5TMS,isomer #11	C[Si](C)(C)NC(CC/C(=C\CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CNCCCCC(N)C(=O)O)C(=O)O[Si](C)(C)C	3669.3	Semi standard non polar	33892256
Merodesmosine,5TMS,isomer #11	C[Si](C)(C)NC(CC/C(=C\CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CNCCCCC(N)C(=O)O)C(=O)O[Si](C)(C)C	3574.8	Standard non polar	33892256
Merodesmosine,5TMS,isomer #12	C[Si](C)(C)NC(CCC/C=C(\CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CNCCCCC(N)C(=O)O)C(=O)O[Si](C)(C)C	3684.9	Semi standard non polar	33892256
Merodesmosine,5TMS,isomer #12	C[Si](C)(C)NC(CCC/C=C(\CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CNCCCCC(N)C(=O)O)C(=O)O[Si](C)(C)C	3578.1	Standard non polar	33892256
Merodesmosine,5TMS,isomer #13	C[Si](C)(C)NC(CCC/C=C(\CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)CN(CCCCC(N)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3522.7	Semi standard non polar	33892256
Merodesmosine,5TMS,isomer #13	C[Si](C)(C)NC(CCC/C=C(\CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)CN(CCCCC(N)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3498.0	Standard non polar	33892256
Merodesmosine,5TMS,isomer #14	C[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O[Si](C)(C)C)CNCCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3680.5	Semi standard non polar	33892256
Merodesmosine,5TMS,isomer #14	C[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O[Si](C)(C)C)CNCCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3575.0	Standard non polar	33892256
Merodesmosine,5TMS,isomer #15	C[Si](C)(C)NC(CCCCN(C/C(=C/CCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3530.1	Semi standard non polar	33892256
Merodesmosine,5TMS,isomer #15	C[Si](C)(C)NC(CCCCN(C/C(=C/CCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3497.1	Standard non polar	33892256
Merodesmosine,5TMS,isomer #16	C[Si](C)(C)NC(CCCCNC/C(=C/CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CCC(N)C(=O)O[Si](C)(C)C)C(=O)O	3675.7	Semi standard non polar	33892256
Merodesmosine,5TMS,isomer #16	C[Si](C)(C)NC(CCCCNC/C(=C/CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CCC(N)C(=O)O[Si](C)(C)C)C(=O)O	3571.3	Standard non polar	33892256
Merodesmosine,5TMS,isomer #17	C[Si](C)(C)OC(=O)C(N)CC/C(=C\CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CN(CCCCC(N)C(=O)O)[Si](C)(C)C	3680.0	Semi standard non polar	33892256
Merodesmosine,5TMS,isomer #17	C[Si](C)(C)OC(=O)C(N)CC/C(=C\CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CN(CCCCC(N)C(=O)O)[Si](C)(C)C	3498.9	Standard non polar	33892256
Merodesmosine,5TMS,isomer #18	C[Si](C)(C)NC(CC/C(=C\CCCC(N)C(=O)O[Si](C)(C)C)CNCCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3673.1	Semi standard non polar	33892256
Merodesmosine,5TMS,isomer #18	C[Si](C)(C)NC(CC/C(=C\CCCC(N)C(=O)O[Si](C)(C)C)CNCCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3580.0	Standard non polar	33892256
Merodesmosine,5TMS,isomer #19	C[Si](C)(C)NC(CCCCN(C/C(=C/CCCC(N)C(=O)O[Si](C)(C)C)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3526.2	Semi standard non polar	33892256
Merodesmosine,5TMS,isomer #19	C[Si](C)(C)NC(CCCCN(C/C(=C/CCCC(N)C(=O)O[Si](C)(C)C)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3499.3	Standard non polar	33892256
Merodesmosine,5TMS,isomer #2	C[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O[Si](C)(C)C)CNCCCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3460.6	Semi standard non polar	33892256
Merodesmosine,5TMS,isomer #2	C[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O[Si](C)(C)C)CNCCCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3506.5	Standard non polar	33892256
Merodesmosine,5TMS,isomer #20	C[Si](C)(C)NC(CCCCNC/C(=C/CCCC(N)C(=O)O[Si](C)(C)C)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3685.6	Semi standard non polar	33892256
Merodesmosine,5TMS,isomer #20	C[Si](C)(C)NC(CCCCNC/C(=C/CCCC(N)C(=O)O[Si](C)(C)C)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3580.7	Standard non polar	33892256
Merodesmosine,5TMS,isomer #21	C[Si](C)(C)OC(=O)C(N)CCC/C=C(\CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CN(CCCCC(N)C(=O)O)[Si](C)(C)C	3691.6	Semi standard non polar	33892256
Merodesmosine,5TMS,isomer #21	C[Si](C)(C)OC(=O)C(N)CCC/C=C(\CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CN(CCCCC(N)C(=O)O)[Si](C)(C)C	3499.8	Standard non polar	33892256
Merodesmosine,5TMS,isomer #22	C[Si](C)(C)OC(=O)C(N)CCC/C=C(\CCC(N)C(=O)O[Si](C)(C)C)CN(CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3657.7	Semi standard non polar	33892256
Merodesmosine,5TMS,isomer #22	C[Si](C)(C)OC(=O)C(N)CCC/C=C(\CCC(N)C(=O)O[Si](C)(C)C)CN(CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3496.4	Standard non polar	33892256
Merodesmosine,5TMS,isomer #23	C[Si](C)(C)NC(CCC/C=C(\CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)CNCCCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	3566.6	Semi standard non polar	33892256
Merodesmosine,5TMS,isomer #23	C[Si](C)(C)NC(CCC/C=C(\CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)CNCCCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	3593.5	Standard non polar	33892256
Merodesmosine,5TMS,isomer #24	C[Si](C)(C)NC(CCCCNC/C(=C/CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CCC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3669.5	Semi standard non polar	33892256
Merodesmosine,5TMS,isomer #24	C[Si](C)(C)NC(CCCCNC/C(=C/CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CCC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3571.1	Standard non polar	33892256
Merodesmosine,5TMS,isomer #25	C[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O[Si](C)(C)C)CN(CCCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3531.2	Semi standard non polar	33892256
Merodesmosine,5TMS,isomer #25	C[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O[Si](C)(C)C)CN(CCCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3497.9	Standard non polar	33892256
Merodesmosine,5TMS,isomer #26	C[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O[Si](C)(C)C)CNCCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3688.3	Semi standard non polar	33892256
Merodesmosine,5TMS,isomer #26	C[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O[Si](C)(C)C)CNCCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3576.4	Standard non polar	33892256
Merodesmosine,5TMS,isomer #27	C[Si](C)(C)NC(CC/C(=C\CCCC(N)C(=O)O)CNCCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3680.6	Semi standard non polar	33892256
Merodesmosine,5TMS,isomer #27	C[Si](C)(C)NC(CC/C(=C\CCCC(N)C(=O)O)CNCCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3581.0	Standard non polar	33892256
Merodesmosine,5TMS,isomer #28	C[Si](C)(C)NC(CCCCN(C/C(=C/CCCC(N)C(=O)O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3522.8	Semi standard non polar	33892256
Merodesmosine,5TMS,isomer #28	C[Si](C)(C)NC(CCCCN(C/C(=C/CCCC(N)C(=O)O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3499.6	Standard non polar	33892256
Merodesmosine,5TMS,isomer #29	C[Si](C)(C)NC(CCCCNC/C(=C/CCCC(N)C(=O)O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3684.0	Semi standard non polar	33892256
Merodesmosine,5TMS,isomer #29	C[Si](C)(C)NC(CCCCNC/C(=C/CCCC(N)C(=O)O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3581.8	Standard non polar	33892256
Merodesmosine,5TMS,isomer #3	C[Si](C)(C)OC(=O)C(N)CCCCNC/C(=C/CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CCC(N)C(=O)O[Si](C)(C)C	3606.1	Semi standard non polar	33892256
Merodesmosine,5TMS,isomer #3	C[Si](C)(C)OC(=O)C(N)CCCCNC/C(=C/CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CCC(N)C(=O)O[Si](C)(C)C	3499.3	Standard non polar	33892256
Merodesmosine,5TMS,isomer #30	C[Si](C)(C)OC(=O)C(N)CC/C(=C\CCCC(N)C(=O)O)CN(CCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3681.7	Semi standard non polar	33892256
Merodesmosine,5TMS,isomer #30	C[Si](C)(C)OC(=O)C(N)CC/C(=C\CCCC(N)C(=O)O)CN(CCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3501.9	Standard non polar	33892256
Merodesmosine,5TMS,isomer #31	C[Si](C)(C)NC(CC/C(=C\CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CNCCCCC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3664.1	Semi standard non polar	33892256
Merodesmosine,5TMS,isomer #31	C[Si](C)(C)NC(CC/C(=C\CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CNCCCCC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3573.3	Standard non polar	33892256
Merodesmosine,5TMS,isomer #32	C[Si](C)(C)NC(CCC/C=C(\CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CNCCCCC(N)C(=O)O[Si](C)(C)C)C(=O)O	3687.0	Semi standard non polar	33892256
Merodesmosine,5TMS,isomer #32	C[Si](C)(C)NC(CCC/C=C(\CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CNCCCCC(N)C(=O)O[Si](C)(C)C)C(=O)O	3579.1	Standard non polar	33892256
Merodesmosine,5TMS,isomer #33	C[Si](C)(C)NC(CCC/C=C(\CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)CN(CCCCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3526.7	Semi standard non polar	33892256
Merodesmosine,5TMS,isomer #33	C[Si](C)(C)NC(CCC/C=C(\CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)CN(CCCCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3500.2	Standard non polar	33892256
Merodesmosine,5TMS,isomer #34	C[Si](C)(C)OC(=O)C(N)CCCCN(C/C(=C/CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3655.7	Semi standard non polar	33892256
Merodesmosine,5TMS,isomer #34	C[Si](C)(C)OC(=O)C(N)CCCCN(C/C(=C/CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3494.4	Standard non polar	33892256
Merodesmosine,5TMS,isomer #35	C[Si](C)(C)OC(=O)C(N)CCCCN(C/C(=C/CCCC(N)C(=O)O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3690.8	Semi standard non polar	33892256
Merodesmosine,5TMS,isomer #35	C[Si](C)(C)OC(=O)C(N)CCCCN(C/C(=C/CCCC(N)C(=O)O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3501.1	Standard non polar	33892256
Merodesmosine,5TMS,isomer #36	C[Si](C)(C)NC(CCCCNC/C(=C/CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	3770.4	Semi standard non polar	33892256
Merodesmosine,5TMS,isomer #36	C[Si](C)(C)NC(CCCCNC/C(=C/CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	3643.5	Standard non polar	33892256
Merodesmosine,5TMS,isomer #37	C[Si](C)(C)NC(CCC/C=C(\CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CNCCCCC(N[Si](C)(C)C)C(=O)O)C(=O)O	3790.0	Semi standard non polar	33892256
Merodesmosine,5TMS,isomer #37	C[Si](C)(C)NC(CCC/C=C(\CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CNCCCCC(N[Si](C)(C)C)C(=O)O)C(=O)O	3642.5	Standard non polar	33892256
Merodesmosine,5TMS,isomer #38	C[Si](C)(C)NC(CCC/C=C(\CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)CN(CCCCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)O	3654.9	Semi standard non polar	33892256
Merodesmosine,5TMS,isomer #38	C[Si](C)(C)NC(CCC/C=C(\CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)CN(CCCCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)O	3561.2	Standard non polar	33892256
Merodesmosine,5TMS,isomer #39	C[Si](C)(C)NC(CCC/C=C(\CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)CNCCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3782.6	Semi standard non polar	33892256
Merodesmosine,5TMS,isomer #39	C[Si](C)(C)NC(CCC/C=C(\CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)CNCCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3647.9	Standard non polar	33892256
Merodesmosine,5TMS,isomer #4	C[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O[Si](C)(C)C)CN(CCCCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3434.0	Semi standard non polar	33892256
Merodesmosine,5TMS,isomer #4	C[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O[Si](C)(C)C)CN(CCCCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3418.4	Standard non polar	33892256
Merodesmosine,5TMS,isomer #40	C[Si](C)(C)OC(=O)C(CC/C(=C\CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CNCCCCC(N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3898.9	Semi standard non polar	33892256
Merodesmosine,5TMS,isomer #40	C[Si](C)(C)OC(=O)C(CC/C(=C\CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CNCCCCC(N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3654.5	Standard non polar	33892256
Merodesmosine,5TMS,isomer #41	C[Si](C)(C)NC(CC/C(=C\CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CN(CCCCC(N)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3729.2	Semi standard non polar	33892256
Merodesmosine,5TMS,isomer #41	C[Si](C)(C)NC(CC/C(=C\CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CN(CCCCC(N)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3570.1	Standard non polar	33892256
Merodesmosine,5TMS,isomer #42	C[Si](C)(C)NC(CCC/C=C(\CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CN(CCCCC(N)C(=O)O)[Si](C)(C)C)C(=O)O	3747.8	Semi standard non polar	33892256
Merodesmosine,5TMS,isomer #42	C[Si](C)(C)NC(CCC/C=C(\CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CN(CCCCC(N)C(=O)O)[Si](C)(C)C)C(=O)O	3574.5	Standard non polar	33892256
Merodesmosine,5TMS,isomer #43	C[Si](C)(C)OC(=O)C(CC/C(=C\CCCC(N)C(=O)O)CNCCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3903.2	Semi standard non polar	33892256
Merodesmosine,5TMS,isomer #43	C[Si](C)(C)OC(=O)C(CC/C(=C\CCCC(N)C(=O)O)CNCCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3659.3	Standard non polar	33892256
Merodesmosine,5TMS,isomer #44	C[Si](C)(C)NC(CC/C(=C\CCCC(N)C(=O)O)CN(CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3729.1	Semi standard non polar	33892256
Merodesmosine,5TMS,isomer #44	C[Si](C)(C)NC(CC/C(=C\CCCC(N)C(=O)O)CN(CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3573.2	Standard non polar	33892256
Merodesmosine,5TMS,isomer #45	C[Si](C)(C)NC(CCCCN(C/C(=C/CCCC(N)C(=O)O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3748.3	Semi standard non polar	33892256
Merodesmosine,5TMS,isomer #45	C[Si](C)(C)NC(CCCCN(C/C(=C/CCCC(N)C(=O)O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3574.9	Standard non polar	33892256
Merodesmosine,5TMS,isomer #46	C[Si](C)(C)OC(=O)C(N)CC/C(=C\CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CNCCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3876.8	Semi standard non polar	33892256
Merodesmosine,5TMS,isomer #46	C[Si](C)(C)OC(=O)C(N)CC/C(=C\CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CNCCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3646.1	Standard non polar	33892256
Merodesmosine,5TMS,isomer #47	C[Si](C)(C)NC(CCCCN(C/C(=C/CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3733.0	Semi standard non polar	33892256
Merodesmosine,5TMS,isomer #47	C[Si](C)(C)NC(CCCCN(C/C(=C/CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3562.8	Standard non polar	33892256
Merodesmosine,5TMS,isomer #48	C[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O[Si](C)(C)C)CN(CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3731.6	Semi standard non polar	33892256
Merodesmosine,5TMS,isomer #48	C[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O[Si](C)(C)C)CN(CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3565.7	Standard non polar	33892256
Merodesmosine,5TMS,isomer #49	C[Si](C)(C)NC(CC/C(=C\CCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)CNCCCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	3561.7	Semi standard non polar	33892256
Merodesmosine,5TMS,isomer #49	C[Si](C)(C)NC(CC/C(=C\CCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)CNCCCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	3590.0	Standard non polar	33892256
Merodesmosine,5TMS,isomer #5	C[Si](C)(C)NC(CCCCNC/C(=C/CCCC(N)C(=O)O[Si](C)(C)C)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3456.9	Semi standard non polar	33892256
Merodesmosine,5TMS,isomer #5	C[Si](C)(C)NC(CCCCNC/C(=C/CCCC(N)C(=O)O[Si](C)(C)C)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3514.7	Standard non polar	33892256
Merodesmosine,5TMS,isomer #50	C[Si](C)(C)NC(CCC/C=C(\CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CNCCCCC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3677.6	Semi standard non polar	33892256
Merodesmosine,5TMS,isomer #50	C[Si](C)(C)NC(CCC/C=C(\CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CNCCCCC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3577.6	Standard non polar	33892256
Merodesmosine,5TMS,isomer #51	C[Si](C)(C)NC(CC/C(=C\CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CNCCCCC(N)C(=O)O[Si](C)(C)C)C(=O)O	3667.3	Semi standard non polar	33892256
Merodesmosine,5TMS,isomer #51	C[Si](C)(C)NC(CC/C(=C\CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CNCCCCC(N)C(=O)O[Si](C)(C)C)C(=O)O	3572.5	Standard non polar	33892256
Merodesmosine,5TMS,isomer #52	C[Si](C)(C)NC(CC/C(=C\CCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)CN(CCCCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3526.6	Semi standard non polar	33892256
Merodesmosine,5TMS,isomer #52	C[Si](C)(C)NC(CC/C(=C\CCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)CN(CCCCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3498.4	Standard non polar	33892256
Merodesmosine,5TMS,isomer #53	C[Si](C)(C)NC(CCCCNC/C(=C/CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CCC(N)C(=O)O)C(=O)O[Si](C)(C)C	3672.4	Semi standard non polar	33892256
Merodesmosine,5TMS,isomer #53	C[Si](C)(C)NC(CCCCNC/C(=C/CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CCC(N)C(=O)O)C(=O)O[Si](C)(C)C	3566.3	Standard non polar	33892256
Merodesmosine,5TMS,isomer #54	C[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O)CN(CCCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3523.4	Semi standard non polar	33892256
Merodesmosine,5TMS,isomer #54	C[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O)CN(CCCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3489.0	Standard non polar	33892256
Merodesmosine,5TMS,isomer #55	C[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O)CNCCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3684.3	Semi standard non polar	33892256
Merodesmosine,5TMS,isomer #55	C[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O)CNCCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3568.9	Standard non polar	33892256
Merodesmosine,5TMS,isomer #56	C[Si](C)(C)OC(=O)C(N)CCCCN(C/C(=C/CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CCC(N)C(=O)O)[Si](C)(C)C	3675.4	Semi standard non polar	33892256
Merodesmosine,5TMS,isomer #56	C[Si](C)(C)OC(=O)C(N)CCCCN(C/C(=C/CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CCC(N)C(=O)O)[Si](C)(C)C	3493.8	Standard non polar	33892256
Merodesmosine,5TMS,isomer #57	C[Si](C)(C)NC(CCCCNC/C(=C/CCCC(N)C(=O)O[Si](C)(C)C)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3676.3	Semi standard non polar	33892256
Merodesmosine,5TMS,isomer #57	C[Si](C)(C)NC(CCCCNC/C(=C/CCCC(N)C(=O)O[Si](C)(C)C)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3580.4	Standard non polar	33892256
Merodesmosine,5TMS,isomer #58	C[Si](C)(C)NC(CC/C(=C\CCCC(N)C(=O)O[Si](C)(C)C)CN(CCCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3526.4	Semi standard non polar	33892256
Merodesmosine,5TMS,isomer #58	C[Si](C)(C)NC(CC/C(=C\CCCC(N)C(=O)O[Si](C)(C)C)CN(CCCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3498.2	Standard non polar	33892256
Merodesmosine,5TMS,isomer #59	C[Si](C)(C)NC(CC/C(=C\CCCC(N)C(=O)O[Si](C)(C)C)CNCCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3677.8	Semi standard non polar	33892256
Merodesmosine,5TMS,isomer #59	C[Si](C)(C)NC(CC/C(=C\CCCC(N)C(=O)O[Si](C)(C)C)CNCCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3579.2	Standard non polar	33892256
Merodesmosine,5TMS,isomer #6	C[Si](C)(C)OC(=O)C(N)CCC/C=C(\CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CNCCCCC(N)C(=O)O[Si](C)(C)C	3611.0	Semi standard non polar	33892256
Merodesmosine,5TMS,isomer #6	C[Si](C)(C)OC(=O)C(N)CCC/C=C(\CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CNCCCCC(N)C(=O)O[Si](C)(C)C	3509.9	Standard non polar	33892256
Merodesmosine,5TMS,isomer #60	C[Si](C)(C)OC(=O)C(N)CCC/C=C(\CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CN(CCCCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3662.8	Semi standard non polar	33892256
Merodesmosine,5TMS,isomer #60	C[Si](C)(C)OC(=O)C(N)CCC/C=C(\CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CN(CCCCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3495.2	Standard non polar	33892256
Merodesmosine,5TMS,isomer #61	C[Si](C)(C)OC(=O)C(N)CCC/C=C(\CCC(N)C(=O)O)CN(CCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3677.5	Semi standard non polar	33892256
Merodesmosine,5TMS,isomer #61	C[Si](C)(C)OC(=O)C(N)CCC/C=C(\CCC(N)C(=O)O)CN(CCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3495.5	Standard non polar	33892256
Merodesmosine,5TMS,isomer #62	C[Si](C)(C)NC(CC/C(=C\CCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)CNCCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3775.7	Semi standard non polar	33892256
Merodesmosine,5TMS,isomer #62	C[Si](C)(C)NC(CC/C(=C\CCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)CNCCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3646.7	Standard non polar	33892256
Merodesmosine,5TMS,isomer #63	C[Si](C)(C)NC(CCCCN(C/C(=C/CCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)CCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)O	3647.7	Semi standard non polar	33892256
Merodesmosine,5TMS,isomer #63	C[Si](C)(C)NC(CCCCN(C/C(=C/CCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)CCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)O	3559.9	Standard non polar	33892256
Merodesmosine,5TMS,isomer #64	C[Si](C)(C)NC(CCCCNC/C(=C/CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CCC(N[Si](C)(C)C)C(=O)O)C(=O)O	3770.9	Semi standard non polar	33892256
Merodesmosine,5TMS,isomer #64	C[Si](C)(C)NC(CCCCNC/C(=C/CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CCC(N[Si](C)(C)C)C(=O)O)C(=O)O	3635.8	Standard non polar	33892256
Merodesmosine,5TMS,isomer #65	C[Si](C)(C)NC(CCCCNC/C(=C/CCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3779.6	Semi standard non polar	33892256
Merodesmosine,5TMS,isomer #65	C[Si](C)(C)NC(CCCCNC/C(=C/CCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3648.6	Standard non polar	33892256
Merodesmosine,5TMS,isomer #66	C[Si](C)(C)OC(=O)C(CCC/C=C(\CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CNCCCCC(N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3891.9	Semi standard non polar	33892256
Merodesmosine,5TMS,isomer #66	C[Si](C)(C)OC(=O)C(CCC/C=C(\CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CNCCCCC(N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3653.5	Standard non polar	33892256
Merodesmosine,5TMS,isomer #67	C[Si](C)(C)NC(CCC/C=C(\CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CN(CCCCC(N)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3733.0	Semi standard non polar	33892256
Merodesmosine,5TMS,isomer #67	C[Si](C)(C)NC(CCC/C=C(\CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CN(CCCCC(N)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3570.7	Standard non polar	33892256
Merodesmosine,5TMS,isomer #68	C[Si](C)(C)NC(CC/C(=C\CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CN(CCCCC(N)C(=O)O)[Si](C)(C)C)C(=O)O	3736.1	Semi standard non polar	33892256
Merodesmosine,5TMS,isomer #68	C[Si](C)(C)NC(CC/C(=C\CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CN(CCCCC(N)C(=O)O)[Si](C)(C)C)C(=O)O	3571.1	Standard non polar	33892256
Merodesmosine,5TMS,isomer #69	C[Si](C)(C)OC(=O)C(CCC/C=C(\CCC(N)C(=O)O)CNCCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3893.8	Semi standard non polar	33892256
Merodesmosine,5TMS,isomer #69	C[Si](C)(C)OC(=O)C(CCC/C=C(\CCC(N)C(=O)O)CNCCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3649.3	Standard non polar	33892256
Merodesmosine,5TMS,isomer #7	C[Si](C)(C)NC(CC/C(=C\CCCC(N)C(=O)O[Si](C)(C)C)CN(CCCCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3433.1	Semi standard non polar	33892256
Merodesmosine,5TMS,isomer #7	C[Si](C)(C)NC(CC/C(=C\CCCC(N)C(=O)O[Si](C)(C)C)CN(CCCCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3421.6	Standard non polar	33892256
Merodesmosine,5TMS,isomer #70	C[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O)CN(CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3725.8	Semi standard non polar	33892256
Merodesmosine,5TMS,isomer #70	C[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O)CN(CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3567.5	Standard non polar	33892256
Merodesmosine,5TMS,isomer #71	C[Si](C)(C)NC(CCCCN(C/C(=C/CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CCC(N)C(=O)O)[Si](C)(C)C)C(=O)O	3736.8	Semi standard non polar	33892256
Merodesmosine,5TMS,isomer #71	C[Si](C)(C)NC(CCCCN(C/C(=C/CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CCC(N)C(=O)O)[Si](C)(C)C)C(=O)O	3567.7	Standard non polar	33892256
Merodesmosine,5TMS,isomer #72	C[Si](C)(C)OC(=O)C(N)CCC/C=C(\CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CNCCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3874.8	Semi standard non polar	33892256
Merodesmosine,5TMS,isomer #72	C[Si](C)(C)OC(=O)C(N)CCC/C=C(\CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CNCCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3654.5	Standard non polar	33892256
Merodesmosine,5TMS,isomer #73	C[Si](C)(C)NC(CC/C(=C\CCCC(N)C(=O)O[Si](C)(C)C)CN(CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3721.9	Semi standard non polar	33892256
Merodesmosine,5TMS,isomer #73	C[Si](C)(C)NC(CC/C(=C\CCCC(N)C(=O)O[Si](C)(C)C)CN(CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3565.5	Standard non polar	33892256
Merodesmosine,5TMS,isomer #74	C[Si](C)(C)NC(CCCCN(C/C(=C/CCCC(N)C(=O)O[Si](C)(C)C)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3731.6	Semi standard non polar	33892256
Merodesmosine,5TMS,isomer #74	C[Si](C)(C)NC(CCCCN(C/C(=C/CCCC(N)C(=O)O[Si](C)(C)C)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3564.9	Standard non polar	33892256
Merodesmosine,5TMS,isomer #75	C[Si](C)(C)NC(CC/C(=C\CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CNCCCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	3766.1	Semi standard non polar	33892256
Merodesmosine,5TMS,isomer #75	C[Si](C)(C)NC(CC/C(=C\CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CNCCCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	3642.9	Standard non polar	33892256
Merodesmosine,5TMS,isomer #76	C[Si](C)(C)NC(CCC/C=C(\CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CNCCCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	3781.7	Semi standard non polar	33892256
Merodesmosine,5TMS,isomer #76	C[Si](C)(C)NC(CCC/C=C(\CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CNCCCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	3649.2	Standard non polar	33892256
Merodesmosine,5TMS,isomer #77	C[Si](C)(C)NC(CCC/C=C(\CCC(N[Si](C)(C)C)C(=O)O)CN(CCCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3650.4	Semi standard non polar	33892256
Merodesmosine,5TMS,isomer #77	C[Si](C)(C)NC(CCC/C=C(\CCC(N[Si](C)(C)C)C(=O)O)CN(CCCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3560.8	Standard non polar	33892256
Merodesmosine,5TMS,isomer #78	C[Si](C)(C)NC(CCC/C=C(\CCC(N[Si](C)(C)C)C(=O)O)CNCCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3785.0	Semi standard non polar	33892256
Merodesmosine,5TMS,isomer #78	C[Si](C)(C)NC(CCC/C=C(\CCC(N[Si](C)(C)C)C(=O)O)CNCCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3640.3	Standard non polar	33892256
Merodesmosine,5TMS,isomer #79	C[Si](C)(C)OC(=O)C(CCCCNC/C(=C/CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CCC(N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3896.6	Semi standard non polar	33892256
Merodesmosine,5TMS,isomer #79	C[Si](C)(C)OC(=O)C(CCCCNC/C(=C/CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CCC(N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3649.9	Standard non polar	33892256
Merodesmosine,5TMS,isomer #8	C[Si](C)(C)OC(=O)C(N)CCC/C=C(\CCC(N)C(=O)O[Si](C)(C)C)CNCCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3612.8	Semi standard non polar	33892256
Merodesmosine,5TMS,isomer #8	C[Si](C)(C)OC(=O)C(N)CCC/C=C(\CCC(N)C(=O)O[Si](C)(C)C)CNCCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3505.7	Standard non polar	33892256
Merodesmosine,5TMS,isomer #80	C[Si](C)(C)NC(CCCCN(C/C(=C/CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CCC(N)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3729.1	Semi standard non polar	33892256
Merodesmosine,5TMS,isomer #80	C[Si](C)(C)NC(CCCCN(C/C(=C/CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CCC(N)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3565.7	Standard non polar	33892256
Merodesmosine,5TMS,isomer #81	C[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O)CN(CCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3737.5	Semi standard non polar	33892256
Merodesmosine,5TMS,isomer #81	C[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O)CN(CCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3570.7	Standard non polar	33892256
Merodesmosine,5TMS,isomer #82	C[Si](C)(C)OC(=O)C(CCCCNC/C(=C/CCCC(N)C(=O)O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3899.3	Semi standard non polar	33892256
Merodesmosine,5TMS,isomer #82	C[Si](C)(C)OC(=O)C(CCCCNC/C(=C/CCCC(N)C(=O)O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3658.9	Standard non polar	33892256
Merodesmosine,5TMS,isomer #83	C[Si](C)(C)NC(CCCCN(C/C(=C/CCCC(N)C(=O)O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3736.6	Semi standard non polar	33892256
Merodesmosine,5TMS,isomer #83	C[Si](C)(C)NC(CCCCN(C/C(=C/CCCC(N)C(=O)O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3572.2	Standard non polar	33892256
Merodesmosine,5TMS,isomer #84	C[Si](C)(C)NC(CC/C(=C\CCCC(N)C(=O)O)CN(CCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3736.7	Semi standard non polar	33892256
Merodesmosine,5TMS,isomer #84	C[Si](C)(C)NC(CC/C(=C\CCCC(N)C(=O)O)CN(CCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3574.5	Standard non polar	33892256
Merodesmosine,5TMS,isomer #85	C[Si](C)(C)OC(=O)C(N)CCCCNC/C(=C/CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3872.1	Semi standard non polar	33892256
Merodesmosine,5TMS,isomer #85	C[Si](C)(C)OC(=O)C(N)CCCCNC/C(=C/CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3648.0	Standard non polar	33892256
Merodesmosine,5TMS,isomer #86	C[Si](C)(C)NC(CC/C(=C\CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CN(CCCCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3722.8	Semi standard non polar	33892256
Merodesmosine,5TMS,isomer #86	C[Si](C)(C)NC(CC/C(=C\CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CN(CCCCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3563.3	Standard non polar	33892256
Merodesmosine,5TMS,isomer #87	C[Si](C)(C)NC(CCC/C=C(\CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CN(CCCCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3730.1	Semi standard non polar	33892256
Merodesmosine,5TMS,isomer #87	C[Si](C)(C)NC(CCC/C=C(\CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CN(CCCCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3565.6	Standard non polar	33892256
Merodesmosine,5TMS,isomer #88	C[Si](C)(C)NC(CC/C(=C\CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CNCCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3939.7	Semi standard non polar	33892256
Merodesmosine,5TMS,isomer #88	C[Si](C)(C)NC(CC/C(=C\CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CNCCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3709.3	Standard non polar	33892256
Merodesmosine,5TMS,isomer #89	C[Si](C)(C)NC(CCCCN(C/C(=C/CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)O	3813.6	Semi standard non polar	33892256
Merodesmosine,5TMS,isomer #89	C[Si](C)(C)NC(CCCCN(C/C(=C/CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)O	3618.8	Standard non polar	33892256
Merodesmosine,5TMS,isomer #9	C[Si](C)(C)NC(CCCCN(C/C(=C/CCCC(N)C(=O)O[Si](C)(C)C)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3432.6	Semi standard non polar	33892256
Merodesmosine,5TMS,isomer #9	C[Si](C)(C)NC(CCCCN(C/C(=C/CCCC(N)C(=O)O[Si](C)(C)C)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3418.5	Standard non polar	33892256
Merodesmosine,5TMS,isomer #90	C[Si](C)(C)NC(CCCCNC/C(=C/CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3944.5	Semi standard non polar	33892256
Merodesmosine,5TMS,isomer #90	C[Si](C)(C)NC(CCCCNC/C(=C/CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3710.8	Standard non polar	33892256
Merodesmosine,5TMS,isomer #91	C[Si](C)(C)NC(CCC/C=C(\CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CN(CCCCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)O	3819.8	Semi standard non polar	33892256
Merodesmosine,5TMS,isomer #91	C[Si](C)(C)NC(CCC/C=C(\CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CN(CCCCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)O	3621.9	Standard non polar	33892256
Merodesmosine,5TMS,isomer #92	C[Si](C)(C)NC(CCC/C=C(\CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CNCCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3948.7	Semi standard non polar	33892256
Merodesmosine,5TMS,isomer #92	C[Si](C)(C)NC(CCC/C=C(\CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CNCCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3715.9	Standard non polar	33892256
Merodesmosine,5TMS,isomer #93	C[Si](C)(C)NC(CCC/C=C(\CCC(N[Si](C)(C)C)C(=O)O)CN(CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3812.9	Semi standard non polar	33892256
Merodesmosine,5TMS,isomer #93	C[Si](C)(C)NC(CCC/C=C(\CCC(N[Si](C)(C)C)C(=O)O)CN(CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3621.5	Standard non polar	33892256
Merodesmosine,5TMS,isomer #94	C[Si](C)(C)N(CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C/C(=C/CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CCC(N)C(=O)O	3908.8	Semi standard non polar	33892256
Merodesmosine,5TMS,isomer #94	C[Si](C)(C)N(CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C/C(=C/CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CCC(N)C(=O)O	3651.7	Standard non polar	33892256
Merodesmosine,5TMS,isomer #95	C[Si](C)(C)N(CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C/C(=C/CCCC(N)C(=O)O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3909.0	Semi standard non polar	33892256
Merodesmosine,5TMS,isomer #95	C[Si](C)(C)N(CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C/C(=C/CCCC(N)C(=O)O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3656.1	Standard non polar	33892256
Merodesmosine,5TMS,isomer #96	C[Si](C)(C)N(CCCCC(N)C(=O)O)C/C(=C/CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3908.5	Semi standard non polar	33892256
Merodesmosine,5TMS,isomer #96	C[Si](C)(C)N(CCCCC(N)C(=O)O)C/C(=C/CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3653.6	Standard non polar	33892256
Merodesmosine,6TMS,isomer #1	C[Si](C)(C)NC(CCC/C=C(\CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)CNCCCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3479.3	Semi standard non polar	33892256
Merodesmosine,6TMS,isomer #1	C[Si](C)(C)NC(CCC/C=C(\CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)CNCCCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3608.1	Standard non polar	33892256
Merodesmosine,6TMS,isomer #10	C[Si](C)(C)NC(CCCCN(C/C(=C/CCCC(N)C(=O)O[Si](C)(C)C)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3459.8	Semi standard non polar	33892256
Merodesmosine,6TMS,isomer #10	C[Si](C)(C)NC(CCCCN(C/C(=C/CCCC(N)C(=O)O[Si](C)(C)C)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3519.2	Standard non polar	33892256
Merodesmosine,6TMS,isomer #11	C[Si](C)(C)NC(CCCCNC/C(=C/CCCC(N)C(=O)O[Si](C)(C)C)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3594.0	Semi standard non polar	33892256
Merodesmosine,6TMS,isomer #11	C[Si](C)(C)NC(CCCCNC/C(=C/CCCC(N)C(=O)O[Si](C)(C)C)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3599.6	Standard non polar	33892256
Merodesmosine,6TMS,isomer #12	C[Si](C)(C)OC(=O)C(N)CCC/C=C(\CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CN(CCCCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3652.8	Semi standard non polar	33892256
Merodesmosine,6TMS,isomer #12	C[Si](C)(C)OC(=O)C(N)CCC/C=C(\CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CN(CCCCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3517.3	Standard non polar	33892256
Merodesmosine,6TMS,isomer #13	C[Si](C)(C)OC(=O)C(N)CCC/C=C(\CCC(N)C(=O)O[Si](C)(C)C)CN(CCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3644.7	Semi standard non polar	33892256
Merodesmosine,6TMS,isomer #13	C[Si](C)(C)OC(=O)C(N)CCC/C=C(\CCC(N)C(=O)O[Si](C)(C)C)CN(CCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3514.4	Standard non polar	33892256
Merodesmosine,6TMS,isomer #14	C[Si](C)(C)NC(CCC/C=C(\CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)CNCCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3664.5	Semi standard non polar	33892256
Merodesmosine,6TMS,isomer #14	C[Si](C)(C)NC(CCC/C=C(\CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)CNCCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3668.6	Standard non polar	33892256
Merodesmosine,6TMS,isomer #15	C[Si](C)(C)NC(CCCCN(C/C(=C/CCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3557.7	Semi standard non polar	33892256
Merodesmosine,6TMS,isomer #15	C[Si](C)(C)NC(CCCCN(C/C(=C/CCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3589.8	Standard non polar	33892256
Merodesmosine,6TMS,isomer #16	C[Si](C)(C)NC(CCCCNC/C(=C/CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	3668.5	Semi standard non polar	33892256
Merodesmosine,6TMS,isomer #16	C[Si](C)(C)NC(CCCCNC/C(=C/CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	3660.9	Standard non polar	33892256
Merodesmosine,6TMS,isomer #17	C[Si](C)(C)NC(CCCCNC/C(=C/CCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3677.8	Semi standard non polar	33892256
Merodesmosine,6TMS,isomer #17	C[Si](C)(C)NC(CCCCNC/C(=C/CCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3666.5	Standard non polar	33892256
Merodesmosine,6TMS,isomer #18	C[Si](C)(C)OC(=O)C(CCC/C=C(\CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CNCCCCC(N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3854.7	Semi standard non polar	33892256
Merodesmosine,6TMS,isomer #18	C[Si](C)(C)OC(=O)C(CCC/C=C(\CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CNCCCCC(N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3664.2	Standard non polar	33892256
Merodesmosine,6TMS,isomer #19	C[Si](C)(C)NC(CC/C(=C\CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CN(CCCCC(N)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3693.4	Semi standard non polar	33892256
Merodesmosine,6TMS,isomer #19	C[Si](C)(C)NC(CC/C(=C\CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CN(CCCCC(N)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3587.2	Standard non polar	33892256
Merodesmosine,6TMS,isomer #2	C[Si](C)(C)NC(CC/C(=C\CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CNCCCCC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3588.1	Semi standard non polar	33892256
Merodesmosine,6TMS,isomer #2	C[Si](C)(C)NC(CC/C(=C\CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CNCCCCC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3592.7	Standard non polar	33892256
Merodesmosine,6TMS,isomer #20	C[Si](C)(C)NC(CCC/C=C(\CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CN(CCCCC(N)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3702.7	Semi standard non polar	33892256
Merodesmosine,6TMS,isomer #20	C[Si](C)(C)NC(CCC/C=C(\CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CN(CCCCC(N)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3587.6	Standard non polar	33892256
Merodesmosine,6TMS,isomer #21	C[Si](C)(C)OC(=O)C(N)CC/C(=C\CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CNCCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3842.4	Semi standard non polar	33892256
Merodesmosine,6TMS,isomer #21	C[Si](C)(C)OC(=O)C(N)CC/C(=C\CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CNCCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3657.8	Standard non polar	33892256
Merodesmosine,6TMS,isomer #22	C[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O[Si](C)(C)C)CN(CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3683.2	Semi standard non polar	33892256
Merodesmosine,6TMS,isomer #22	C[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O[Si](C)(C)C)CN(CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3582.4	Standard non polar	33892256
Merodesmosine,6TMS,isomer #23	C[Si](C)(C)NC(CCCCN(C/C(=C/CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3699.3	Semi standard non polar	33892256
Merodesmosine,6TMS,isomer #23	C[Si](C)(C)NC(CCCCN(C/C(=C/CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3583.7	Standard non polar	33892256
Merodesmosine,6TMS,isomer #24	C[Si](C)(C)OC(=O)C(N)CCC/C=C(\CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CNCCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3847.3	Semi standard non polar	33892256
Merodesmosine,6TMS,isomer #24	C[Si](C)(C)OC(=O)C(N)CCC/C=C(\CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CNCCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3669.7	Standard non polar	33892256
Merodesmosine,6TMS,isomer #25	C[Si](C)(C)NC(CC/C(=C\CCCC(N)C(=O)O[Si](C)(C)C)CN(CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3680.8	Semi standard non polar	33892256
Merodesmosine,6TMS,isomer #25	C[Si](C)(C)NC(CC/C(=C\CCCC(N)C(=O)O[Si](C)(C)C)CN(CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3587.4	Standard non polar	33892256
Merodesmosine,6TMS,isomer #26	C[Si](C)(C)NC(CCCCN(C/C(=C/CCCC(N)C(=O)O[Si](C)(C)C)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3705.2	Semi standard non polar	33892256
Merodesmosine,6TMS,isomer #26	C[Si](C)(C)NC(CCCCN(C/C(=C/CCCC(N)C(=O)O[Si](C)(C)C)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3588.7	Standard non polar	33892256
Merodesmosine,6TMS,isomer #27	C[Si](C)(C)NC(CCCCNC/C(=C/CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3656.1	Semi standard non polar	33892256
Merodesmosine,6TMS,isomer #27	C[Si](C)(C)NC(CCCCNC/C(=C/CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3663.6	Standard non polar	33892256
Merodesmosine,6TMS,isomer #28	C[Si](C)(C)NC(CCC/C=C(\CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CNCCCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	3680.3	Semi standard non polar	33892256
Merodesmosine,6TMS,isomer #28	C[Si](C)(C)NC(CCC/C=C(\CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CNCCCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	3667.9	Standard non polar	33892256
Merodesmosine,6TMS,isomer #29	C[Si](C)(C)NC(CCC/C=C(\CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)CN(CCCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3558.8	Semi standard non polar	33892256
Merodesmosine,6TMS,isomer #29	C[Si](C)(C)NC(CCC/C=C(\CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)CN(CCCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3590.5	Standard non polar	33892256
Merodesmosine,6TMS,isomer #3	C[Si](C)(C)NC(CCC/C=C(\CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CNCCCCC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3589.2	Semi standard non polar	33892256
Merodesmosine,6TMS,isomer #3	C[Si](C)(C)NC(CCC/C=C(\CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CNCCCCC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3597.4	Standard non polar	33892256
Merodesmosine,6TMS,isomer #30	C[Si](C)(C)NC(CCC/C=C(\CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)CNCCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3679.6	Semi standard non polar	33892256
Merodesmosine,6TMS,isomer #30	C[Si](C)(C)NC(CCC/C=C(\CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)CNCCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3667.2	Standard non polar	33892256
Merodesmosine,6TMS,isomer #31	C[Si](C)(C)OC(=O)C(N)CC/C(=C\CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CNCCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3843.1	Semi standard non polar	33892256
Merodesmosine,6TMS,isomer #31	C[Si](C)(C)OC(=O)C(N)CC/C(=C\CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CNCCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3658.1	Standard non polar	33892256
Merodesmosine,6TMS,isomer #32	C[Si](C)(C)NC(CCCCN(C/C(=C/CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3682.1	Semi standard non polar	33892256
Merodesmosine,6TMS,isomer #32	C[Si](C)(C)NC(CCCCN(C/C(=C/CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3580.7	Standard non polar	33892256
Merodesmosine,6TMS,isomer #33	C[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O[Si](C)(C)C)CN(CCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3700.3	Semi standard non polar	33892256
Merodesmosine,6TMS,isomer #33	C[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O[Si](C)(C)C)CN(CCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3586.3	Standard non polar	33892256
Merodesmosine,6TMS,isomer #34	C[Si](C)(C)OC(=O)C(CCCCNC/C(=C/CCCC(N)C(=O)O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3862.4	Semi standard non polar	33892256
Merodesmosine,6TMS,isomer #34	C[Si](C)(C)OC(=O)C(CCCCNC/C(=C/CCCC(N)C(=O)O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3670.5	Standard non polar	33892256
Merodesmosine,6TMS,isomer #35	C[Si](C)(C)NC(CC/C(=C\CCCC(N)C(=O)O)CN(CCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3694.7	Semi standard non polar	33892256
Merodesmosine,6TMS,isomer #35	C[Si](C)(C)NC(CC/C(=C\CCCC(N)C(=O)O)CN(CCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3589.0	Standard non polar	33892256
Merodesmosine,6TMS,isomer #36	C[Si](C)(C)NC(CCCCN(C/C(=C/CCCC(N)C(=O)O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3703.8	Semi standard non polar	33892256
Merodesmosine,6TMS,isomer #36	C[Si](C)(C)NC(CCCCN(C/C(=C/CCCC(N)C(=O)O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3587.8	Standard non polar	33892256
Merodesmosine,6TMS,isomer #37	C[Si](C)(C)OC(=O)C(N)CCCCNC/C(=C/CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3839.2	Semi standard non polar	33892256
Merodesmosine,6TMS,isomer #37	C[Si](C)(C)OC(=O)C(N)CCCCNC/C(=C/CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3663.6	Standard non polar	33892256
Merodesmosine,6TMS,isomer #38	C[Si](C)(C)NC(CC/C(=C\CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CN(CCCCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3678.4	Semi standard non polar	33892256
Merodesmosine,6TMS,isomer #38	C[Si](C)(C)NC(CC/C(=C\CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CN(CCCCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3585.2	Standard non polar	33892256
Merodesmosine,6TMS,isomer #39	C[Si](C)(C)NC(CCC/C=C(\CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CN(CCCCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3703.2	Semi standard non polar	33892256
Merodesmosine,6TMS,isomer #39	C[Si](C)(C)NC(CCC/C=C(\CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CN(CCCCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3589.1	Standard non polar	33892256
Merodesmosine,6TMS,isomer #4	C[Si](C)(C)NC(CCC/C=C(\CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)CN(CCCCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3459.0	Semi standard non polar	33892256
Merodesmosine,6TMS,isomer #4	C[Si](C)(C)NC(CCC/C=C(\CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)CN(CCCCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3518.3	Standard non polar	33892256
Merodesmosine,6TMS,isomer #40	C[Si](C)(C)NC(CC/C(=C\CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CNCCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3894.2	Semi standard non polar	33892256
Merodesmosine,6TMS,isomer #40	C[Si](C)(C)NC(CC/C(=C\CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CNCCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3724.0	Standard non polar	33892256
Merodesmosine,6TMS,isomer #41	C[Si](C)(C)NC(CCCCN(C/C(=C/CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3770.7	Semi standard non polar	33892256
Merodesmosine,6TMS,isomer #41	C[Si](C)(C)NC(CCCCN(C/C(=C/CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3643.2	Standard non polar	33892256
Merodesmosine,6TMS,isomer #42	C[Si](C)(C)NC(CCCCNC/C(=C/CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3919.6	Semi standard non polar	33892256
Merodesmosine,6TMS,isomer #42	C[Si](C)(C)NC(CCCCNC/C(=C/CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3722.5	Standard non polar	33892256
Merodesmosine,6TMS,isomer #43	C[Si](C)(C)NC(CCC/C=C(\CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CN(CCCCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)O	3788.3	Semi standard non polar	33892256
Merodesmosine,6TMS,isomer #43	C[Si](C)(C)NC(CCC/C=C(\CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CN(CCCCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)O	3642.8	Standard non polar	33892256
Merodesmosine,6TMS,isomer #44	C[Si](C)(C)NC(CCC/C=C(\CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CNCCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3925.7	Semi standard non polar	33892256
Merodesmosine,6TMS,isomer #44	C[Si](C)(C)NC(CCC/C=C(\CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CNCCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3726.6	Standard non polar	33892256
Merodesmosine,6TMS,isomer #45	C[Si](C)(C)NC(CCC/C=C(\CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)CN(CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3768.7	Semi standard non polar	33892256
Merodesmosine,6TMS,isomer #45	C[Si](C)(C)NC(CCC/C=C(\CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)CN(CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3646.2	Standard non polar	33892256
Merodesmosine,6TMS,isomer #46	C[Si](C)(C)OC(=O)C(CC/C(=C\CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CN(CCCCC(N)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3910.9	Semi standard non polar	33892256
Merodesmosine,6TMS,isomer #46	C[Si](C)(C)OC(=O)C(CC/C(=C\CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CN(CCCCC(N)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3659.2	Standard non polar	33892256
Merodesmosine,6TMS,isomer #47	C[Si](C)(C)OC(=O)C(CC/C(=C\CCCC(N)C(=O)O)CN(CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3914.0	Semi standard non polar	33892256
Merodesmosine,6TMS,isomer #47	C[Si](C)(C)OC(=O)C(CC/C(=C\CCCC(N)C(=O)O)CN(CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3662.1	Standard non polar	33892256
Merodesmosine,6TMS,isomer #48	C[Si](C)(C)OC(=O)C(N)CC/C(=C\CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CN(CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3887.5	Semi standard non polar	33892256
Merodesmosine,6TMS,isomer #48	C[Si](C)(C)OC(=O)C(N)CC/C(=C\CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CN(CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3652.6	Standard non polar	33892256
Merodesmosine,6TMS,isomer #49	C[Si](C)(C)NC(CCC/C=C(\CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CNCCCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3663.7	Semi standard non polar	33892256
Merodesmosine,6TMS,isomer #49	C[Si](C)(C)NC(CCC/C=C(\CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CNCCCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3668.5	Standard non polar	33892256
Merodesmosine,6TMS,isomer #5	C[Si](C)(C)NC(CCCCNC/C(=C/CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CCC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3592.0	Semi standard non polar	33892256
Merodesmosine,6TMS,isomer #5	C[Si](C)(C)NC(CCCCNC/C(=C/CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CCC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3585.3	Standard non polar	33892256
Merodesmosine,6TMS,isomer #50	C[Si](C)(C)NC(CC/C(=C\CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CNCCCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	3664.2	Semi standard non polar	33892256
Merodesmosine,6TMS,isomer #50	C[Si](C)(C)NC(CC/C(=C\CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CNCCCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	3657.5	Standard non polar	33892256
Merodesmosine,6TMS,isomer #51	C[Si](C)(C)NC(CC/C(=C\CCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)CN(CCCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3557.3	Semi standard non polar	33892256
Merodesmosine,6TMS,isomer #51	C[Si](C)(C)NC(CC/C(=C\CCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)CN(CCCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3585.7	Standard non polar	33892256
Merodesmosine,6TMS,isomer #52	C[Si](C)(C)NC(CC/C(=C\CCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)CNCCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3673.7	Semi standard non polar	33892256
Merodesmosine,6TMS,isomer #52	C[Si](C)(C)NC(CC/C(=C\CCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)CNCCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3662.5	Standard non polar	33892256
Merodesmosine,6TMS,isomer #53	C[Si](C)(C)OC(=O)C(N)CCCCNC/C(=C/CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3833.8	Semi standard non polar	33892256
Merodesmosine,6TMS,isomer #53	C[Si](C)(C)OC(=O)C(N)CCCCNC/C(=C/CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3662.4	Standard non polar	33892256
Merodesmosine,6TMS,isomer #54	C[Si](C)(C)NC(CCC/C=C(\CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CN(CCCCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3683.0	Semi standard non polar	33892256
Merodesmosine,6TMS,isomer #54	C[Si](C)(C)NC(CCC/C=C(\CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CN(CCCCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3585.0	Standard non polar	33892256
Merodesmosine,6TMS,isomer #55	C[Si](C)(C)NC(CC/C(=C\CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CN(CCCCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3691.8	Semi standard non polar	33892256
Merodesmosine,6TMS,isomer #55	C[Si](C)(C)NC(CC/C(=C\CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CN(CCCCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3586.4	Standard non polar	33892256
Merodesmosine,6TMS,isomer #56	C[Si](C)(C)OC(=O)C(CCC/C=C(\CCC(N)C(=O)O)CNCCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3853.2	Semi standard non polar	33892256
Merodesmosine,6TMS,isomer #56	C[Si](C)(C)OC(=O)C(CCC/C=C(\CCC(N)C(=O)O)CNCCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3653.9	Standard non polar	33892256
Merodesmosine,6TMS,isomer #57	C[Si](C)(C)NC(CCCCN(C/C(=C/CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CCC(N)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3691.2	Semi standard non polar	33892256
Merodesmosine,6TMS,isomer #57	C[Si](C)(C)NC(CCCCN(C/C(=C/CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CCC(N)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3575.9	Standard non polar	33892256
Merodesmosine,6TMS,isomer #58	C[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O)CN(CCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3692.6	Semi standard non polar	33892256
Merodesmosine,6TMS,isomer #58	C[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O)CN(CCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3577.5	Standard non polar	33892256
Merodesmosine,6TMS,isomer #59	C[Si](C)(C)OC(=O)C(N)CCC/C=C(\CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CNCCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3842.5	Semi standard non polar	33892256
Merodesmosine,6TMS,isomer #59	C[Si](C)(C)OC(=O)C(N)CCC/C=C(\CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CNCCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3668.7	Standard non polar	33892256
Merodesmosine,6TMS,isomer #6	C[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O[Si](C)(C)C)CN(CCCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3460.3	Semi standard non polar	33892256
Merodesmosine,6TMS,isomer #6	C[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O[Si](C)(C)C)CN(CCCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3511.2	Standard non polar	33892256
Merodesmosine,6TMS,isomer #60	C[Si](C)(C)NC(CCCCN(C/C(=C/CCCC(N)C(=O)O[Si](C)(C)C)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3683.6	Semi standard non polar	33892256
Merodesmosine,6TMS,isomer #60	C[Si](C)(C)NC(CCCCN(C/C(=C/CCCC(N)C(=O)O[Si](C)(C)C)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3585.4	Standard non polar	33892256
Merodesmosine,6TMS,isomer #61	C[Si](C)(C)NC(CC/C(=C\CCCC(N)C(=O)O[Si](C)(C)C)CN(CCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3694.7	Semi standard non polar	33892256
Merodesmosine,6TMS,isomer #61	C[Si](C)(C)NC(CC/C(=C\CCCC(N)C(=O)O[Si](C)(C)C)CN(CCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3588.6	Standard non polar	33892256
Merodesmosine,6TMS,isomer #62	C[Si](C)(C)NC(CCC/C=C(\CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CNCCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3900.0	Semi standard non polar	33892256
Merodesmosine,6TMS,isomer #62	C[Si](C)(C)NC(CCC/C=C(\CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CNCCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3728.4	Standard non polar	33892256
Merodesmosine,6TMS,isomer #63	C[Si](C)(C)NC(CC/C(=C\CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CNCCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3909.8	Semi standard non polar	33892256
Merodesmosine,6TMS,isomer #63	C[Si](C)(C)NC(CC/C(=C\CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CNCCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3719.6	Standard non polar	33892256
Merodesmosine,6TMS,isomer #64	C[Si](C)(C)NC(CC/C(=C\CCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)CN(CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3760.8	Semi standard non polar	33892256
Merodesmosine,6TMS,isomer #64	C[Si](C)(C)NC(CC/C(=C\CCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)CN(CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3643.9	Standard non polar	33892256
Merodesmosine,6TMS,isomer #65	C[Si](C)(C)NC(CCCCN(C/C(=C/CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)O	3778.1	Semi standard non polar	33892256
Merodesmosine,6TMS,isomer #65	C[Si](C)(C)NC(CCCCN(C/C(=C/CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)O	3639.1	Standard non polar	33892256
Merodesmosine,6TMS,isomer #66	C[Si](C)(C)NC(CCCCN(C/C(=C/CCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3768.6	Semi standard non polar	33892256
Merodesmosine,6TMS,isomer #66	C[Si](C)(C)NC(CCCCN(C/C(=C/CCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3644.4	Standard non polar	33892256
Merodesmosine,6TMS,isomer #67	C[Si](C)(C)NC(CCCCNC/C(=C/CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3914.6	Semi standard non polar	33892256
Merodesmosine,6TMS,isomer #67	C[Si](C)(C)NC(CCCCNC/C(=C/CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3721.4	Standard non polar	33892256
Merodesmosine,6TMS,isomer #68	C[Si](C)(C)OC(=O)C(CCC/C=C(\CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CN(CCCCC(N)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3905.9	Semi standard non polar	33892256
Merodesmosine,6TMS,isomer #68	C[Si](C)(C)OC(=O)C(CCC/C=C(\CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CN(CCCCC(N)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3658.7	Standard non polar	33892256
Merodesmosine,6TMS,isomer #69	C[Si](C)(C)OC(=O)C(CCC/C=C(\CCC(N)C(=O)O)CN(CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3908.6	Semi standard non polar	33892256
Merodesmosine,6TMS,isomer #69	C[Si](C)(C)OC(=O)C(CCC/C=C(\CCC(N)C(=O)O)CN(CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3654.0	Standard non polar	33892256
Merodesmosine,6TMS,isomer #7	C[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O[Si](C)(C)C)CNCCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3596.8	Semi standard non polar	33892256
Merodesmosine,6TMS,isomer #7	C[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O[Si](C)(C)C)CNCCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3589.6	Standard non polar	33892256
Merodesmosine,6TMS,isomer #70	C[Si](C)(C)OC(=O)C(N)CCC/C=C(\CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CN(CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3883.4	Semi standard non polar	33892256
Merodesmosine,6TMS,isomer #70	C[Si](C)(C)OC(=O)C(N)CCC/C=C(\CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CN(CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3656.1	Standard non polar	33892256
Merodesmosine,6TMS,isomer #71	C[Si](C)(C)NC(CCCCNC/C(=C/CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3894.4	Semi standard non polar	33892256
Merodesmosine,6TMS,isomer #71	C[Si](C)(C)NC(CCCCNC/C(=C/CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3724.6	Standard non polar	33892256
Merodesmosine,6TMS,isomer #72	C[Si](C)(C)NC(CC/C(=C\CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CN(CCCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3764.3	Semi standard non polar	33892256
Merodesmosine,6TMS,isomer #72	C[Si](C)(C)NC(CC/C(=C\CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CN(CCCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3641.6	Standard non polar	33892256
Merodesmosine,6TMS,isomer #73	C[Si](C)(C)NC(CC/C(=C\CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CNCCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3911.8	Semi standard non polar	33892256
Merodesmosine,6TMS,isomer #73	C[Si](C)(C)NC(CC/C(=C\CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CNCCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3720.4	Standard non polar	33892256
Merodesmosine,6TMS,isomer #74	C[Si](C)(C)NC(CCC/C=C(\CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CN(CCCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3769.9	Semi standard non polar	33892256
Merodesmosine,6TMS,isomer #74	C[Si](C)(C)NC(CCC/C=C(\CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CN(CCCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3645.1	Standard non polar	33892256
Merodesmosine,6TMS,isomer #75	C[Si](C)(C)NC(CCC/C=C(\CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CNCCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3922.7	Semi standard non polar	33892256
Merodesmosine,6TMS,isomer #75	C[Si](C)(C)NC(CCC/C=C(\CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CNCCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3726.4	Standard non polar	33892256
Merodesmosine,6TMS,isomer #76	C[Si](C)(C)NC(CCC/C=C(\CCC(N[Si](C)(C)C)C(=O)O)CN(CCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3779.3	Semi standard non polar	33892256
Merodesmosine,6TMS,isomer #76	C[Si](C)(C)NC(CCC/C=C(\CCC(N[Si](C)(C)C)C(=O)O)CN(CCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3642.5	Standard non polar	33892256
Merodesmosine,6TMS,isomer #77	C[Si](C)(C)OC(=O)C(CCCCN(C/C(=C/CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CCC(N)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3909.6	Semi standard non polar	33892256
Merodesmosine,6TMS,isomer #77	C[Si](C)(C)OC(=O)C(CCCCN(C/C(=C/CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CCC(N)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3653.9	Standard non polar	33892256
Merodesmosine,6TMS,isomer #78	C[Si](C)(C)OC(=O)C(CCCCN(C/C(=C/CCCC(N)C(=O)O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3910.0	Semi standard non polar	33892256
Merodesmosine,6TMS,isomer #78	C[Si](C)(C)OC(=O)C(CCCCN(C/C(=C/CCCC(N)C(=O)O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3661.5	Standard non polar	33892256
Merodesmosine,6TMS,isomer #79	C[Si](C)(C)OC(=O)C(N)CCCCN(C/C(=C/CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3880.2	Semi standard non polar	33892256
Merodesmosine,6TMS,isomer #79	C[Si](C)(C)OC(=O)C(N)CCCCN(C/C(=C/CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3654.2	Standard non polar	33892256
Merodesmosine,6TMS,isomer #8	C[Si](C)(C)OC(=O)C(N)CCCCN(C/C(=C/CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3638.0	Semi standard non polar	33892256
Merodesmosine,6TMS,isomer #8	C[Si](C)(C)OC(=O)C(N)CCCCN(C/C(=C/CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3512.4	Standard non polar	33892256
Merodesmosine,6TMS,isomer #80	C[Si](C)(C)N(C(CCC/C=C(\CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CNCCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	4070.5	Semi standard non polar	33892256
Merodesmosine,6TMS,isomer #80	C[Si](C)(C)N(C(CCC/C=C(\CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CNCCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3796.2	Standard non polar	33892256
Merodesmosine,6TMS,isomer #81	C[Si](C)(C)NC(CC/C(=C\CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CN(CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3936.4	Semi standard non polar	33892256
Merodesmosine,6TMS,isomer #81	C[Si](C)(C)NC(CC/C(=C\CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CN(CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3709.2	Standard non polar	33892256
Merodesmosine,6TMS,isomer #82	C[Si](C)(C)NC(CCCCN(C/C(=C/CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3939.3	Semi standard non polar	33892256
Merodesmosine,6TMS,isomer #82	C[Si](C)(C)NC(CCCCN(C/C(=C/CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3709.5	Standard non polar	33892256
Merodesmosine,6TMS,isomer #83	C[Si](C)(C)NC(CCC/C=C(\CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CN(CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3937.7	Semi standard non polar	33892256
Merodesmosine,6TMS,isomer #83	C[Si](C)(C)NC(CCC/C=C(\CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CN(CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3711.8	Standard non polar	33892256
Merodesmosine,6TMS,isomer #9	C[Si](C)(C)NC(CC/C(=C\CCCC(N)C(=O)O[Si](C)(C)C)CNCCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3597.5	Semi standard non polar	33892256
Merodesmosine,6TMS,isomer #9	C[Si](C)(C)NC(CC/C(=C\CCCC(N)C(=O)O[Si](C)(C)C)CNCCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3599.2	Standard non polar	33892256
Merodesmosine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC/C(=C\CCCC(N)C(=O)O)CNCCCCC(N)C(=O)O	3864.1	Semi standard non polar	33892256
Merodesmosine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC/C=C(\CCC(N)C(=O)O)CNCCCCC(N)C(=O)O	3858.3	Semi standard non polar	33892256
Merodesmosine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCCCNC/C(=C/CCCC(N)C(=O)O)CCC(N)C(=O)O	3860.9	Semi standard non polar	33892256
Merodesmosine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CCCCNC/C(=C/CCCC(N)C(=O)O)CCC(N)C(=O)O)C(=O)O	3973.5	Semi standard non polar	33892256
Merodesmosine,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CC/C(=C\CCCC(N)C(=O)O)CNCCCCC(N)C(=O)O)C(=O)O	3973.3	Semi standard non polar	33892256
Merodesmosine,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O)CNCCCCC(N)C(=O)O)C(=O)O	3977.6	Semi standard non polar	33892256
Merodesmosine,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(CCCCC(N)C(=O)O)C/C(=C/CCCC(N)C(=O)O)CCC(N)C(=O)O	3927.5	Semi standard non polar	33892256
Merodesmosine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC/C=C(\CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)CNCCCCC(N)C(=O)O	4020.2	Semi standard non polar	33892256
Merodesmosine,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CCCCNC/C(=C/CCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)CCC(N)C(=O)O)C(=O)O	4111.6	Semi standard non polar	33892256
Merodesmosine,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC/C=C(\CCC(N)C(=O)O)CN(CCCCC(N)C(=O)O)[Si](C)(C)C(C)(C)C	4053.6	Semi standard non polar	33892256
Merodesmosine,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC(CCCCNC/C(=C/CCCC(N)C(=O)O)CCC(N)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	4108.8	Semi standard non polar	33892256
Merodesmosine,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O)CNCCCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	4117.4	Semi standard non polar	33892256
Merodesmosine,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC(CC/C(=C\CCCC(N)C(=O)O)CNCCCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	4110.9	Semi standard non polar	33892256
Merodesmosine,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCCCN(C/C(=C/CCCC(N)C(=O)O)CCC(N)C(=O)O)[Si](C)(C)C(C)(C)C	4053.8	Semi standard non polar	33892256
Merodesmosine,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O)CNCCCCC(N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O	4223.9	Semi standard non polar	33892256
Merodesmosine,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)NC(CCCCNC/C(=C/CCCC(N)C(=O)O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O	4216.1	Semi standard non polar	33892256
Merodesmosine,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)N(C(CCCCNC/C(=C/CCCC(N)C(=O)O)CCC(N)C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	4257.6	Semi standard non polar	33892256
Merodesmosine,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)NC(CCCCN(C/C(=C/CCCC(N)C(=O)O)CCC(N)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O	4153.6	Semi standard non polar	33892256
Merodesmosine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCCCNC/C(=C/CCCC(N)C(=O)O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C	4020.1	Semi standard non polar	33892256
Merodesmosine,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)NC(CCC/C=C(\CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)CNCCCCC(N)C(=O)O)C(=O)O	4217.8	Semi standard non polar	33892256
Merodesmosine,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)N(C(CC/C(=C\CCCC(N)C(=O)O)CNCCCCC(N)C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	4254.0	Semi standard non polar	33892256
Merodesmosine,2TBDMS,isomer #22	CC(C)(C)[Si](C)(C)NC(CC/C(=C\CCCC(N)C(=O)O)CN(CCCCC(N)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O	4148.9	Semi standard non polar	33892256
Merodesmosine,2TBDMS,isomer #23	CC(C)(C)[Si](C)(C)N(C(CCC/C=C(\CCC(N)C(=O)O)CNCCCCC(N)C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	4249.2	Semi standard non polar	33892256
Merodesmosine,2TBDMS,isomer #24	CC(C)(C)[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O)CN(CCCCC(N)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O	4147.8	Semi standard non polar	33892256
Merodesmosine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC/C(=C\CCCC(N)C(=O)O)CNCCCCC(N)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	4107.6	Semi standard non polar	33892256
Merodesmosine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)CNCCCCC(N)C(=O)O)C(=O)O	4117.3	Semi standard non polar	33892256
Merodesmosine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CCCCNC/C(=C/CCCC(N)C(=O)O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	4115.4	Semi standard non polar	33892256
Merodesmosine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC/C(=C\CCCC(N)C(=O)O)CN(CCCCC(N)C(=O)O)[Si](C)(C)C(C)(C)C	4052.8	Semi standard non polar	33892256
Merodesmosine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC/C=C(\CCC(N)C(=O)O)CNCCCCC(N)C(=O)O[Si](C)(C)C(C)(C)C	4021.9	Semi standard non polar	33892256
Merodesmosine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O)CNCCCCC(N)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	4107.7	Semi standard non polar	33892256
Merodesmosine,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CC/C(=C\CCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)CNCCCCC(N)C(=O)O)C(=O)O	4107.8	Semi standard non polar	33892256
Merodesmosine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC/C=C(\CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)CNCCCCC(N)C(=O)O[Si](C)(C)C(C)(C)C	4174.3	Semi standard non polar	33892256
Merodesmosine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CCC/C=C(\CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)CNCCCCC(N)C(=O)O)C(=O)O	4316.4	Semi standard non polar	33892256
Merodesmosine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CCCCNC/C(=C/CCCC(N)C(=O)O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	4314.4	Semi standard non polar	33892256
Merodesmosine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C(CC/C(=C\CCCC(N)C(=O)O)CNCCCCC(N)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4408.6	Semi standard non polar	33892256
Merodesmosine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(CC/C(=C\CCCC(N)C(=O)O)CN(CCCCC(N)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4263.6	Semi standard non polar	33892256
Merodesmosine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)CNCCCCC(N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O	4342.3	Semi standard non polar	33892256
Merodesmosine,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC/C(=C\CCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CNCCCCC(N)C(=O)O	4386.2	Semi standard non polar	33892256
Merodesmosine,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)CN(CCCCC(N)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O	4267.5	Semi standard non polar	33892256
Merodesmosine,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC/C(=C\CCCC(N)C(=O)O)CNCCCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4390.2	Semi standard non polar	33892256
Merodesmosine,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)NC(CCCCN(C/C(=C/CCCC(N)C(=O)O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4267.4	Semi standard non polar	33892256
Merodesmosine,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O)CNCCCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4219.8	Semi standard non polar	33892256
Merodesmosine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)CNCCCCC(N)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	4218.4	Semi standard non polar	33892256
Merodesmosine,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)NC(CC/C(=C\CCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)CNCCCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	4223.6	Semi standard non polar	33892256
Merodesmosine,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)NC(CCCCNC/C(=C/CCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)CCC(N)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	4224.2	Semi standard non polar	33892256
Merodesmosine,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC/C=C(\CCC(N)C(=O)O)CN(CCCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4208.9	Semi standard non polar	33892256
Merodesmosine,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)NC(CC/C(=C\CCCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)CNCCCCC(N)C(=O)O)C(=O)O	4313.4	Semi standard non polar	33892256
Merodesmosine,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)NC(CCCCNC/C(=C/CCCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)CCC(N)C(=O)O)C(=O)O	4316.6	Semi standard non polar	33892256
Merodesmosine,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC(=O)C(CCC/C=C(\CCC(N)C(=O)O)CNCCCCC(N)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4401.8	Semi standard non polar	33892256
Merodesmosine,3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O)CN(CCCCC(N)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4261.8	Semi standard non polar	33892256
Merodesmosine,3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)NC(CCCCNC/C(=C/CCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O	4331.5	Semi standard non polar	33892256
Merodesmosine,3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC/C=C(\CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CNCCCCC(N)C(=O)O	4392.5	Semi standard non polar	33892256
Merodesmosine,3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)NC(CC/C(=C\CCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)CN(CCCCC(N)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O	4266.1	Semi standard non polar	33892256
Merodesmosine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC/C(=C\CCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)CNCCCCC(N)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	4216.0	Semi standard non polar	33892256
Merodesmosine,3TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC/C=C(\CCC(N)C(=O)O)CNCCCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4391.6	Semi standard non polar	33892256
Merodesmosine,3TBDMS,isomer #31	CC(C)(C)[Si](C)(C)NC(CCCCN(C/C(=C/CCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)CCC(N)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O	4265.4	Semi standard non polar	33892256
Merodesmosine,3TBDMS,isomer #32	CC(C)(C)[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O)CNCCCCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	4318.0	Semi standard non polar	33892256
Merodesmosine,3TBDMS,isomer #33	CC(C)(C)[Si](C)(C)NC(CC/C(=C\CCCC(N)C(=O)O)CNCCCCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	4312.6	Semi standard non polar	33892256
Merodesmosine,3TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCNC/C(=C/CCCC(N)C(=O)O)CCC(N)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4407.9	Semi standard non polar	33892256
Merodesmosine,3TBDMS,isomer #35	CC(C)(C)[Si](C)(C)NC(CCCCN(C/C(=C/CCCC(N)C(=O)O)CCC(N)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4265.1	Semi standard non polar	33892256
Merodesmosine,3TBDMS,isomer #36	CC(C)(C)[Si](C)(C)NC(CCC/C=C(\CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)CNCCCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	4335.7	Semi standard non polar	33892256
Merodesmosine,3TBDMS,isomer #37	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCCCNC/C(=C/CCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCC(N)C(=O)O	4386.9	Semi standard non polar	33892256
Merodesmosine,3TBDMS,isomer #38	CC(C)(C)[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O)CN(CCCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4261.7	Semi standard non polar	33892256
Merodesmosine,3TBDMS,isomer #39	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCCCNC/C(=C/CCCC(N)C(=O)O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4391.5	Semi standard non polar	33892256
Merodesmosine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CCCCNC/C(=C/CCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	4229.2	Semi standard non polar	33892256
Merodesmosine,3TBDMS,isomer #40	CC(C)(C)[Si](C)(C)NC(CC/C(=C\CCCC(N)C(=O)O)CN(CCCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4262.2	Semi standard non polar	33892256
Merodesmosine,3TBDMS,isomer #41	CC(C)(C)[Si](C)(C)NC(CCC/C=C(\CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)CNCCCCC(N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O	4440.9	Semi standard non polar	33892256
Merodesmosine,3TBDMS,isomer #42	CC(C)(C)[Si](C)(C)NC(CCCCNC/C(=C/CCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCC(N)C(=O)O)C(=O)O	4482.8	Semi standard non polar	33892256
Merodesmosine,3TBDMS,isomer #43	CC(C)(C)[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O)CN(CCCCC(N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O	4358.5	Semi standard non polar	33892256
Merodesmosine,3TBDMS,isomer #44	CC(C)(C)[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O)CNCCCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4490.6	Semi standard non polar	33892256
Merodesmosine,3TBDMS,isomer #45	CC(C)(C)[Si](C)(C)NC(CC/C(=C\CCCC(N)C(=O)O)CNCCCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4482.3	Semi standard non polar	33892256
Merodesmosine,3TBDMS,isomer #46	CC(C)(C)[Si](C)(C)NC(CCCCN(C/C(=C/CCCC(N)C(=O)O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O	4358.7	Semi standard non polar	33892256
Merodesmosine,3TBDMS,isomer #47	CC(C)(C)[Si](C)(C)NC(CCCCNC/C(=C/CCCC(N)C(=O)O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4487.4	Semi standard non polar	33892256
Merodesmosine,3TBDMS,isomer #48	CC(C)(C)[Si](C)(C)N(CCCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C/C(=C/CCCC(N)C(=O)O)CCC(N)C(=O)O	4390.5	Semi standard non polar	33892256
Merodesmosine,3TBDMS,isomer #49	CC(C)(C)[Si](C)(C)NC(CC/C(=C\CCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CNCCCCC(N)C(=O)O)C(=O)O	4478.4	Semi standard non polar	33892256
Merodesmosine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC/C=C(\CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)CN(CCCCC(N)C(=O)O)[Si](C)(C)C(C)(C)C	4207.6	Semi standard non polar	33892256
Merodesmosine,3TBDMS,isomer #50	CC(C)(C)[Si](C)(C)NC(CCC/C=C(\CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CNCCCCC(N)C(=O)O)C(=O)O	4491.3	Semi standard non polar	33892256
Merodesmosine,3TBDMS,isomer #51	CC(C)(C)[Si](C)(C)NC(CCC/C=C(\CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)CN(CCCCC(N)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O	4355.7	Semi standard non polar	33892256
Merodesmosine,3TBDMS,isomer #52	CC(C)(C)[Si](C)(C)N(CCCCC(N)C(=O)O)C/C(=C/CCCC(N)C(=O)O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4401.8	Semi standard non polar	33892256
Merodesmosine,3TBDMS,isomer #53	CC(C)(C)[Si](C)(C)N(CCCCC(N)C(=O)O)C/C(=C/CCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCC(N)C(=O)O	4394.0	Semi standard non polar	33892256
Merodesmosine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CCCCNC/C(=C/CCCC(N)C(=O)O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4220.1	Semi standard non polar	33892256
Merodesmosine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)CNCCCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	4229.9	Semi standard non polar	33892256
Merodesmosine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CC/C(=C\CCCC(N)C(=O)O)CNCCCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4212.8	Semi standard non polar	33892256
Merodesmosine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCCCN(C/C(=C/CCCC(N)C(=O)O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4205.8	Semi standard non polar	33892256
Merodesmosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)CNCCCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4344.3	Semi standard non polar	33892256
Merodesmosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)CNCCCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4065.1	Standard non polar	33892256
Merodesmosine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC/C=C(\CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CNCCCCC(N)C(=O)O	4564.3	Semi standard non polar	33892256
Merodesmosine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC/C=C(\CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CNCCCCC(N)C(=O)O	4114.9	Standard non polar	33892256
Merodesmosine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CC/C(=C\CCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)CN(CCCCC(N)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4395.5	Semi standard non polar	33892256
Merodesmosine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CC/C(=C\CCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)CN(CCCCC(N)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4055.7	Standard non polar	33892256
Merodesmosine,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC/C=C(\CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)CNCCCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4539.4	Semi standard non polar	33892256
Merodesmosine,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC/C=C(\CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)CNCCCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4100.0	Standard non polar	33892256
Merodesmosine,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(CCCCN(C/C(=C/CCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4412.1	Semi standard non polar	33892256
Merodesmosine,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(CCCCN(C/C(=C/CCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4051.2	Standard non polar	33892256
Merodesmosine,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)CNCCCCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	4399.3	Semi standard non polar	33892256
Merodesmosine,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)CNCCCCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	4121.7	Standard non polar	33892256
Merodesmosine,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC(CCCCNC/C(=C/CCCC(N)C(=O)O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4366.6	Semi standard non polar	33892256
Merodesmosine,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC(CCCCNC/C(=C/CCCC(N)C(=O)O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4115.5	Standard non polar	33892256
Merodesmosine,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC/C(=C\CCCC(N)C(=O)O)CNCCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4562.2	Semi standard non polar	33892256
Merodesmosine,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC/C(=C\CCCC(N)C(=O)O)CNCCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4110.7	Standard non polar	33892256
Merodesmosine,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)NC(CCCCN(C/C(=C/CCCC(N)C(=O)O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4399.4	Semi standard non polar	33892256
Merodesmosine,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)NC(CCCCN(C/C(=C/CCCC(N)C(=O)O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4053.7	Standard non polar	33892256
Merodesmosine,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)NC(CCC/C=C(\CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)CNCCCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	4393.5	Semi standard non polar	33892256
Merodesmosine,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)NC(CCC/C=C(\CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)CNCCCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	4125.2	Standard non polar	33892256
Merodesmosine,4TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCCCNC/C(=C/CCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C	4528.9	Semi standard non polar	33892256
Merodesmosine,4TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCCCNC/C(=C/CCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C	4095.0	Standard non polar	33892256
Merodesmosine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC/C(=C\CCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)CNCCCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4342.0	Semi standard non polar	33892256
Merodesmosine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC/C(=C\CCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)CNCCCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4070.7	Standard non polar	33892256
Merodesmosine,4TBDMS,isomer #20	CC(C)(C)[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)CN(CCCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4408.9	Semi standard non polar	33892256
Merodesmosine,4TBDMS,isomer #20	CC(C)(C)[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)CN(CCCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4051.7	Standard non polar	33892256
Merodesmosine,4TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCCCNC/C(=C/CCCC(N)C(=O)O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4564.1	Semi standard non polar	33892256
Merodesmosine,4TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCCCNC/C(=C/CCCC(N)C(=O)O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4115.4	Standard non polar	33892256
Merodesmosine,4TBDMS,isomer #22	CC(C)(C)[Si](C)(C)NC(CC/C(=C\CCCC(N)C(=O)O)CN(CCCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4394.1	Semi standard non polar	33892256
Merodesmosine,4TBDMS,isomer #22	CC(C)(C)[Si](C)(C)NC(CC/C(=C\CCCC(N)C(=O)O)CN(CCCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4056.8	Standard non polar	33892256
Merodesmosine,4TBDMS,isomer #23	CC(C)(C)[Si](C)(C)NC(CCC/C=C(\CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)CNCCCCC(N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O	4494.8	Semi standard non polar	33892256
Merodesmosine,4TBDMS,isomer #23	CC(C)(C)[Si](C)(C)NC(CCC/C=C(\CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)CNCCCCC(N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O	4162.8	Standard non polar	33892256
Merodesmosine,4TBDMS,isomer #24	CC(C)(C)[Si](C)(C)NC(CC/C(=C\CCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CNCCCCC(N)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	4593.5	Semi standard non polar	33892256
Merodesmosine,4TBDMS,isomer #24	CC(C)(C)[Si](C)(C)NC(CC/C(=C\CCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CNCCCCC(N)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	4145.4	Standard non polar	33892256
Merodesmosine,4TBDMS,isomer #25	CC(C)(C)[Si](C)(C)NC(CCC/C=C(\CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CNCCCCC(N)C(=O)O)C(=O)O	4630.8	Semi standard non polar	33892256
Merodesmosine,4TBDMS,isomer #25	CC(C)(C)[Si](C)(C)NC(CCC/C=C(\CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CNCCCCC(N)C(=O)O)C(=O)O	4157.8	Standard non polar	33892256
Merodesmosine,4TBDMS,isomer #26	CC(C)(C)[Si](C)(C)NC(CCC/C=C(\CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)CN(CCCCC(N)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O	4451.4	Semi standard non polar	33892256
Merodesmosine,4TBDMS,isomer #26	CC(C)(C)[Si](C)(C)NC(CCC/C=C(\CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)CN(CCCCC(N)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O	4097.6	Standard non polar	33892256
Merodesmosine,4TBDMS,isomer #27	CC(C)(C)[Si](C)(C)NC(CC/C(=C\CCCC(N)C(=O)O)CNCCCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4603.2	Semi standard non polar	33892256
Merodesmosine,4TBDMS,isomer #27	CC(C)(C)[Si](C)(C)NC(CC/C(=C\CCCC(N)C(=O)O)CNCCCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4150.2	Standard non polar	33892256
Merodesmosine,4TBDMS,isomer #28	CC(C)(C)[Si](C)(C)NC(CCCCN(C/C(=C/CCCC(N)C(=O)O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4453.3	Semi standard non polar	33892256
Merodesmosine,4TBDMS,isomer #28	CC(C)(C)[Si](C)(C)NC(CCCCN(C/C(=C/CCCC(N)C(=O)O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4097.5	Standard non polar	33892256
Merodesmosine,4TBDMS,isomer #29	CC(C)(C)[Si](C)(C)NC(CCCCNC/C(=C/CCCC(N)C(=O)O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4628.3	Semi standard non polar	33892256
Merodesmosine,4TBDMS,isomer #29	CC(C)(C)[Si](C)(C)NC(CCCCNC/C(=C/CCCC(N)C(=O)O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4160.4	Standard non polar	33892256
Merodesmosine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CCCCNC/C(=C/CCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4345.0	Semi standard non polar	33892256
Merodesmosine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CCCCNC/C(=C/CCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4067.6	Standard non polar	33892256
Merodesmosine,4TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC(=O)C(CC/C(=C\CCCC(N)C(=O)O)CN(CCCCC(N)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4589.9	Semi standard non polar	33892256
Merodesmosine,4TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC(=O)C(CC/C(=C\CCCC(N)C(=O)O)CN(CCCCC(N)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4120.0	Standard non polar	33892256
Merodesmosine,4TBDMS,isomer #31	CC(C)(C)[Si](C)(C)NC(CCCCNC/C(=C/CCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	4602.7	Semi standard non polar	33892256
Merodesmosine,4TBDMS,isomer #31	CC(C)(C)[Si](C)(C)NC(CCCCNC/C(=C/CCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	4144.4	Standard non polar	33892256
Merodesmosine,4TBDMS,isomer #32	CC(C)(C)[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)CN(CCCCC(N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O	4462.9	Semi standard non polar	33892256
Merodesmosine,4TBDMS,isomer #32	CC(C)(C)[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)CN(CCCCC(N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O	4094.3	Standard non polar	33892256
Merodesmosine,4TBDMS,isomer #33	CC(C)(C)[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)CNCCCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4614.0	Semi standard non polar	33892256
Merodesmosine,4TBDMS,isomer #33	CC(C)(C)[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)CNCCCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4148.2	Standard non polar	33892256
Merodesmosine,4TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC/C(=C\CCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CN(CCCCC(N)C(=O)O)[Si](C)(C)C(C)(C)C	4560.9	Semi standard non polar	33892256
Merodesmosine,4TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC/C(=C\CCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CN(CCCCC(N)C(=O)O)[Si](C)(C)C(C)(C)C	4090.1	Standard non polar	33892256
Merodesmosine,4TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC/C(=C\CCCC(N)C(=O)O)CN(CCCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4555.8	Semi standard non polar	33892256
Merodesmosine,4TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC/C(=C\CCCC(N)C(=O)O)CN(CCCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4092.6	Standard non polar	33892256
Merodesmosine,4TBDMS,isomer #36	CC(C)(C)[Si](C)(C)NC(CC/C(=C\CCCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)CNCCCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	4391.3	Semi standard non polar	33892256
Merodesmosine,4TBDMS,isomer #36	CC(C)(C)[Si](C)(C)NC(CC/C(=C\CCCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)CNCCCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	4122.5	Standard non polar	33892256
Merodesmosine,4TBDMS,isomer #37	CC(C)(C)[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O)CNCCCCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4370.4	Semi standard non polar	33892256
Merodesmosine,4TBDMS,isomer #37	CC(C)(C)[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O)CNCCCCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4107.2	Standard non polar	33892256
Merodesmosine,4TBDMS,isomer #38	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCCCNC/C(=C/CCCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCC(N)C(=O)O	4550.3	Semi standard non polar	33892256
Merodesmosine,4TBDMS,isomer #38	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCCCNC/C(=C/CCCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCC(N)C(=O)O	4103.8	Standard non polar	33892256
Merodesmosine,4TBDMS,isomer #39	CC(C)(C)[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O)CN(CCCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4393.0	Semi standard non polar	33892256
Merodesmosine,4TBDMS,isomer #39	CC(C)(C)[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O)CN(CCCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4049.6	Standard non polar	33892256
Merodesmosine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC/C=C(\CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)CN(CCCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4376.1	Semi standard non polar	33892256
Merodesmosine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC/C=C(\CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)CN(CCCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4000.3	Standard non polar	33892256
Merodesmosine,4TBDMS,isomer #40	CC(C)(C)[Si](C)(C)NC(CC/C(=C\CCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)CNCCCCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	4395.3	Semi standard non polar	33892256
Merodesmosine,4TBDMS,isomer #40	CC(C)(C)[Si](C)(C)NC(CC/C(=C\CCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)CNCCCCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	4125.3	Standard non polar	33892256
Merodesmosine,4TBDMS,isomer #41	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC/C=C(\CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CNCCCCC(N)C(=O)O[Si](C)(C)C(C)(C)C	4538.3	Semi standard non polar	33892256
Merodesmosine,4TBDMS,isomer #41	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC/C=C(\CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CNCCCCC(N)C(=O)O[Si](C)(C)C(C)(C)C	4103.8	Standard non polar	33892256
Merodesmosine,4TBDMS,isomer #42	CC(C)(C)[Si](C)(C)NC(CC/C(=C\CCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)CN(CCCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4409.4	Semi standard non polar	33892256
Merodesmosine,4TBDMS,isomer #42	CC(C)(C)[Si](C)(C)NC(CC/C(=C\CCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)CN(CCCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4051.9	Standard non polar	33892256
Merodesmosine,4TBDMS,isomer #43	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC/C=C(\CCC(N)C(=O)O)CNCCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4563.8	Semi standard non polar	33892256
Merodesmosine,4TBDMS,isomer #43	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC/C=C(\CCC(N)C(=O)O)CNCCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4108.0	Standard non polar	33892256
Merodesmosine,4TBDMS,isomer #44	CC(C)(C)[Si](C)(C)NC(CCCCN(C/C(=C/CCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)CCC(N)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4399.2	Semi standard non polar	33892256
Merodesmosine,4TBDMS,isomer #44	CC(C)(C)[Si](C)(C)NC(CCCCN(C/C(=C/CCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)CCC(N)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4050.0	Standard non polar	33892256
Merodesmosine,4TBDMS,isomer #45	CC(C)(C)[Si](C)(C)NC(CCCCNC/C(=C/CCCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O	4491.3	Semi standard non polar	33892256
Merodesmosine,4TBDMS,isomer #45	CC(C)(C)[Si](C)(C)NC(CCCCNC/C(=C/CCCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O	4160.7	Standard non polar	33892256
Merodesmosine,4TBDMS,isomer #46	CC(C)(C)[Si](C)(C)NC(CCC/C=C(\CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CNCCCCC(N)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	4608.3	Semi standard non polar	33892256
Merodesmosine,4TBDMS,isomer #46	CC(C)(C)[Si](C)(C)NC(CCC/C=C(\CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CNCCCCC(N)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	4147.8	Standard non polar	33892256
Merodesmosine,4TBDMS,isomer #47	CC(C)(C)[Si](C)(C)NC(CC/C(=C\CCCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CNCCCCC(N)C(=O)O)C(=O)O	4612.8	Semi standard non polar	33892256
Merodesmosine,4TBDMS,isomer #47	CC(C)(C)[Si](C)(C)NC(CC/C(=C\CCCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CNCCCCC(N)C(=O)O)C(=O)O	4151.6	Standard non polar	33892256
Merodesmosine,4TBDMS,isomer #48	CC(C)(C)[Si](C)(C)NC(CC/C(=C\CCCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)CN(CCCCC(N)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O	4449.4	Semi standard non polar	33892256
Merodesmosine,4TBDMS,isomer #48	CC(C)(C)[Si](C)(C)NC(CC/C(=C\CCCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)CN(CCCCC(N)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O	4095.3	Standard non polar	33892256
Merodesmosine,4TBDMS,isomer #49	CC(C)(C)[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O)CNCCCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4606.4	Semi standard non polar	33892256
Merodesmosine,4TBDMS,isomer #49	CC(C)(C)[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O)CNCCCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4141.7	Standard non polar	33892256
Merodesmosine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CCC/C=C(\CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)CNCCCCC(N)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	4361.3	Semi standard non polar	33892256
Merodesmosine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CCC/C=C(\CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)CNCCCCC(N)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	4112.5	Standard non polar	33892256
Merodesmosine,4TBDMS,isomer #50	CC(C)(C)[Si](C)(C)NC(CCCCN(C/C(=C/CCCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)CCC(N)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O	4451.2	Semi standard non polar	33892256
Merodesmosine,4TBDMS,isomer #50	CC(C)(C)[Si](C)(C)NC(CCCCN(C/C(=C/CCCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)CCC(N)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O	4091.2	Standard non polar	33892256
Merodesmosine,4TBDMS,isomer #51	CC(C)(C)[Si](C)(C)NC(CCCCNC/C(=C/CCCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCC(N)C(=O)O)C(=O)O	4616.6	Semi standard non polar	33892256
Merodesmosine,4TBDMS,isomer #51	CC(C)(C)[Si](C)(C)NC(CCCCNC/C(=C/CCCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCC(N)C(=O)O)C(=O)O	4147.8	Standard non polar	33892256
Merodesmosine,4TBDMS,isomer #52	CC(C)(C)[Si](C)(C)OC(=O)C(CCC/C=C(\CCC(N)C(=O)O)CN(CCCCC(N)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4582.3	Semi standard non polar	33892256
Merodesmosine,4TBDMS,isomer #52	CC(C)(C)[Si](C)(C)OC(=O)C(CCC/C=C(\CCC(N)C(=O)O)CN(CCCCC(N)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4113.2	Standard non polar	33892256
Merodesmosine,4TBDMS,isomer #53	CC(C)(C)[Si](C)(C)NC(CC/C(=C\CCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)CNCCCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4607.7	Semi standard non polar	33892256
Merodesmosine,4TBDMS,isomer #53	CC(C)(C)[Si](C)(C)NC(CC/C(=C\CCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)CNCCCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4151.8	Standard non polar	33892256
Merodesmosine,4TBDMS,isomer #54	CC(C)(C)[Si](C)(C)NC(CCCCN(C/C(=C/CCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O	4458.3	Semi standard non polar	33892256
Merodesmosine,4TBDMS,isomer #54	CC(C)(C)[Si](C)(C)NC(CCCCN(C/C(=C/CCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O	4095.5	Standard non polar	33892256
Merodesmosine,4TBDMS,isomer #55	CC(C)(C)[Si](C)(C)NC(CCCCNC/C(=C/CCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4613.0	Semi standard non polar	33892256
Merodesmosine,4TBDMS,isomer #55	CC(C)(C)[Si](C)(C)NC(CCCCNC/C(=C/CCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4154.3	Standard non polar	33892256
Merodesmosine,4TBDMS,isomer #56	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC/C=C(\CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CN(CCCCC(N)C(=O)O)[Si](C)(C)C(C)(C)C	4565.4	Semi standard non polar	33892256
Merodesmosine,4TBDMS,isomer #56	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC/C=C(\CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CN(CCCCC(N)C(=O)O)[Si](C)(C)C(C)(C)C	4094.1	Standard non polar	33892256
Merodesmosine,4TBDMS,isomer #57	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC/C=C(\CCC(N)C(=O)O)CN(CCCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4555.0	Semi standard non polar	33892256
Merodesmosine,4TBDMS,isomer #57	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC/C=C(\CCC(N)C(=O)O)CN(CCCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4089.4	Standard non polar	33892256
Merodesmosine,4TBDMS,isomer #58	CC(C)(C)[Si](C)(C)NC(CCC/C=C(\CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)CNCCCCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	4494.0	Semi standard non polar	33892256
Merodesmosine,4TBDMS,isomer #58	CC(C)(C)[Si](C)(C)NC(CCC/C=C(\CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)CNCCCCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	4161.4	Standard non polar	33892256
Merodesmosine,4TBDMS,isomer #59	CC(C)(C)[Si](C)(C)NC(CCCCNC/C(=C/CCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCC(N)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	4598.1	Semi standard non polar	33892256
Merodesmosine,4TBDMS,isomer #59	CC(C)(C)[Si](C)(C)NC(CCCCNC/C(=C/CCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCC(N)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	4140.1	Standard non polar	33892256
Merodesmosine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CCCCNC/C(=C/CCCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	4396.6	Semi standard non polar	33892256
Merodesmosine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CCCCNC/C(=C/CCCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	4120.7	Standard non polar	33892256
Merodesmosine,4TBDMS,isomer #60	CC(C)(C)[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O)CN(CCCCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4454.0	Semi standard non polar	33892256
Merodesmosine,4TBDMS,isomer #60	CC(C)(C)[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O)CN(CCCCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4091.9	Standard non polar	33892256
Merodesmosine,4TBDMS,isomer #61	CC(C)(C)[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O)CNCCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4630.7	Semi standard non polar	33892256
Merodesmosine,4TBDMS,isomer #61	CC(C)(C)[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O)CNCCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4150.6	Standard non polar	33892256
Merodesmosine,4TBDMS,isomer #62	CC(C)(C)[Si](C)(C)NC(CCCCNC/C(=C/CCCC(N)C(=O)O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4609.5	Semi standard non polar	33892256
Merodesmosine,4TBDMS,isomer #62	CC(C)(C)[Si](C)(C)NC(CCCCNC/C(=C/CCCC(N)C(=O)O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4151.0	Standard non polar	33892256
Merodesmosine,4TBDMS,isomer #63	CC(C)(C)[Si](C)(C)NC(CC/C(=C\CCCC(N)C(=O)O)CN(CCCCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4453.5	Semi standard non polar	33892256
Merodesmosine,4TBDMS,isomer #63	CC(C)(C)[Si](C)(C)NC(CC/C(=C\CCCC(N)C(=O)O)CN(CCCCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4095.9	Standard non polar	33892256
Merodesmosine,4TBDMS,isomer #64	CC(C)(C)[Si](C)(C)NC(CC/C(=C\CCCC(N)C(=O)O)CNCCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4624.6	Semi standard non polar	33892256
Merodesmosine,4TBDMS,isomer #64	CC(C)(C)[Si](C)(C)NC(CC/C(=C\CCCC(N)C(=O)O)CNCCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4157.0	Standard non polar	33892256
Merodesmosine,4TBDMS,isomer #65	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN(C/C(=C/CCCC(N)C(=O)O)CCC(N)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4579.7	Semi standard non polar	33892256
Merodesmosine,4TBDMS,isomer #65	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN(C/C(=C/CCCC(N)C(=O)O)CCC(N)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4113.9	Standard non polar	33892256
Merodesmosine,4TBDMS,isomer #66	CC(C)(C)[Si](C)(C)NC(CC/C(=C\CCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CNCCCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	4597.8	Semi standard non polar	33892256
Merodesmosine,4TBDMS,isomer #66	CC(C)(C)[Si](C)(C)NC(CC/C(=C\CCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CNCCCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	4146.2	Standard non polar	33892256
Merodesmosine,4TBDMS,isomer #67	CC(C)(C)[Si](C)(C)NC(CCC/C=C(\CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CNCCCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	4614.6	Semi standard non polar	33892256
Merodesmosine,4TBDMS,isomer #67	CC(C)(C)[Si](C)(C)NC(CCC/C=C(\CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CNCCCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	4152.5	Standard non polar	33892256
Merodesmosine,4TBDMS,isomer #68	CC(C)(C)[Si](C)(C)NC(CCC/C=C(\CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)CN(CCCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4456.9	Semi standard non polar	33892256
Merodesmosine,4TBDMS,isomer #68	CC(C)(C)[Si](C)(C)NC(CCC/C=C(\CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)CN(CCCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4096.1	Standard non polar	33892256
Merodesmosine,4TBDMS,isomer #69	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCCCN(C/C(=C/CCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCC(N)C(=O)O)[Si](C)(C)C(C)(C)C	4558.4	Semi standard non polar	33892256
Merodesmosine,4TBDMS,isomer #69	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCCCN(C/C(=C/CCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCC(N)C(=O)O)[Si](C)(C)C(C)(C)C	4088.1	Standard non polar	33892256
Merodesmosine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC/C(=C\CCCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CNCCCCC(N)C(=O)O	4549.9	Semi standard non polar	33892256
Merodesmosine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC/C(=C\CCCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CNCCCCC(N)C(=O)O	4106.1	Standard non polar	33892256
Merodesmosine,4TBDMS,isomer #70	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCCCN(C/C(=C/CCCC(N)C(=O)O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4563.9	Semi standard non polar	33892256
Merodesmosine,4TBDMS,isomer #70	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCCCN(C/C(=C/CCCC(N)C(=O)O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4095.3	Standard non polar	33892256
Merodesmosine,4TBDMS,isomer #71	CC(C)(C)[Si](C)(C)NC(CCCCNC/C(=C/CCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O	4687.6	Semi standard non polar	33892256
Merodesmosine,4TBDMS,isomer #71	CC(C)(C)[Si](C)(C)NC(CCCCNC/C(=C/CCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O	4183.1	Standard non polar	33892256
Merodesmosine,4TBDMS,isomer #72	CC(C)(C)[Si](C)(C)NC(CCC/C=C(\CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CNCCCCC(N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O	4705.3	Semi standard non polar	33892256
Merodesmosine,4TBDMS,isomer #72	CC(C)(C)[Si](C)(C)NC(CCC/C=C(\CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CNCCCCC(N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O	4190.0	Standard non polar	33892256
Merodesmosine,4TBDMS,isomer #73	CC(C)(C)[Si](C)(C)NC(CCC/C=C(\CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)CN(CCCCC(N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O	4548.8	Semi standard non polar	33892256
Merodesmosine,4TBDMS,isomer #73	CC(C)(C)[Si](C)(C)NC(CCC/C=C(\CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)CN(CCCCC(N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O	4119.0	Standard non polar	33892256
Merodesmosine,4TBDMS,isomer #74	CC(C)(C)[Si](C)(C)NC(CCC/C=C(\CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)CNCCCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4698.0	Semi standard non polar	33892256
Merodesmosine,4TBDMS,isomer #74	CC(C)(C)[Si](C)(C)NC(CCC/C=C(\CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)CNCCCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4188.0	Standard non polar	33892256
Merodesmosine,4TBDMS,isomer #75	CC(C)(C)[Si](C)(C)N(C(CCC/C=C(\CCC(N)C(=O)O)CNCCCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	4741.4	Semi standard non polar	33892256
Merodesmosine,4TBDMS,isomer #75	CC(C)(C)[Si](C)(C)N(C(CCC/C=C(\CCC(N)C(=O)O)CNCCCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	4178.8	Standard non polar	33892256
Merodesmosine,4TBDMS,isomer #76	CC(C)(C)[Si](C)(C)NC(CCCCN(C/C(=C/CCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCC(N)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O	4620.6	Semi standard non polar	33892256
Merodesmosine,4TBDMS,isomer #76	CC(C)(C)[Si](C)(C)NC(CCCCN(C/C(=C/CCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCC(N)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O	4131.4	Standard non polar	33892256
Merodesmosine,4TBDMS,isomer #77	CC(C)(C)[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O)CN(CCCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4615.4	Semi standard non polar	33892256
Merodesmosine,4TBDMS,isomer #77	CC(C)(C)[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O)CN(CCCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4132.9	Standard non polar	33892256
Merodesmosine,4TBDMS,isomer #78	CC(C)(C)[Si](C)(C)N(C(CCCCNC/C(=C/CCCC(N)C(=O)O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	4750.6	Semi standard non polar	33892256
Merodesmosine,4TBDMS,isomer #78	CC(C)(C)[Si](C)(C)N(C(CCCCNC/C(=C/CCCC(N)C(=O)O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	4188.9	Standard non polar	33892256
Merodesmosine,4TBDMS,isomer #79	CC(C)(C)[Si](C)(C)NC(CC/C(=C\CCCC(N)C(=O)O)CN(CCCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4613.0	Semi standard non polar	33892256
Merodesmosine,4TBDMS,isomer #79	CC(C)(C)[Si](C)(C)NC(CC/C(=C\CCCC(N)C(=O)O)CN(CCCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4137.0	Standard non polar	33892256
Merodesmosine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)CN(CCCCC(N)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4394.0	Semi standard non polar	33892256
Merodesmosine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CCC/C=C(\CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)CN(CCCCC(N)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4052.2	Standard non polar	33892256
Merodesmosine,4TBDMS,isomer #80	CC(C)(C)[Si](C)(C)NC(CCCCN(C/C(=C/CCCC(N)C(=O)O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4624.5	Semi standard non polar	33892256
Merodesmosine,4TBDMS,isomer #80	CC(C)(C)[Si](C)(C)NC(CCCCN(C/C(=C/CCCC(N)C(=O)O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4138.4	Standard non polar	33892256
Merodesmosine,4TBDMS,isomer #81	CC(C)(C)[Si](C)(C)N(C(CCC/C=C(\CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CNCCCCC(N)C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	4745.2	Semi standard non polar	33892256
Merodesmosine,4TBDMS,isomer #81	CC(C)(C)[Si](C)(C)N(C(CCC/C=C(\CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CNCCCCC(N)C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	4184.4	Standard non polar	33892256
Merodesmosine,4TBDMS,isomer #82	CC(C)(C)[Si](C)(C)NC(CC/C(=C\CCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CN(CCCCC(N)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O	4618.3	Semi standard non polar	33892256
Merodesmosine,4TBDMS,isomer #82	CC(C)(C)[Si](C)(C)NC(CC/C(=C\CCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CN(CCCCC(N)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O	4135.6	Standard non polar	33892256
Merodesmosine,4TBDMS,isomer #83	CC(C)(C)[Si](C)(C)NC(CCC/C=C(\CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CN(CCCCC(N)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O	4624.9	Semi standard non polar	33892256
Merodesmosine,4TBDMS,isomer #83	CC(C)(C)[Si](C)(C)NC(CCC/C=C(\CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CN(CCCCC(N)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O	4138.4	Standard non polar	33892256
Merodesmosine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CCCCNC/C(=C/CCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	4394.7	Semi standard non polar	33892256
Merodesmosine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CCCCNC/C(=C/CCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	4127.1	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Merodesmosine GC-MS (Non-derivatized) - 70eV, Positive	splash10-08fu-2039000000-828a0110f6ec8c078ecf	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Merodesmosine GC-MS (3 TMS) - 70eV, Positive	splash10-0f8a-2709874000-637c0c8b266eed3e4b2b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Merodesmosine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Merodesmosine 10V, Negative-QTOF	splash10-0udi-0119800000-8e4d0774a9a3668b7dbb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Merodesmosine 20V, Negative-QTOF	splash10-0pc3-0119200000-54a6694cd5d75ed4fe40	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Merodesmosine 40V, Negative-QTOF	splash10-006t-7944000000-ad49b803c719fe665e00	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Merodesmosine 10V, Negative-QTOF	splash10-0udi-0003900000-46dad0542baceea74a23	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Merodesmosine 20V, Negative-QTOF	splash10-0uk9-3019700000-7bfa9c319d23401ed40a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Merodesmosine 40V, Negative-QTOF	splash10-0007-7932000000-9562f494011dbd180649	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Merodesmosine 10V, Positive-QTOF	splash10-0bti-0029000000-75afb537e3bca82257b5	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Merodesmosine 20V, Positive-QTOF	splash10-03di-0049000000-ea2349895f39b0439762	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Merodesmosine 40V, Positive-QTOF	splash10-03di-0293000000-675a4c7e1df8527facac	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Merodesmosine 10V, Positive-QTOF	splash10-0udi-0008900000-eeffb8ad157556d81914	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Merodesmosine 20V, Positive-QTOF	splash10-052r-0029100000-bc7a26f1fd12d4ca3ea7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Merodesmosine 40V, Positive-QTOF	splash10-0bu0-3190000000-a7308118615b6903f61a	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB002268

KNApSAcK ID

Not Available

Chemspider ID

35013192

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751013

PDB ID

Not Available

ChEBI ID

168656

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Merodesmosine (HMDB0030407)

MOL for HMDB0030407 (Merodesmosine)

3D MOL for HMDB0030407 (Merodesmosine)

3D SDF for HMDB0030407 (Merodesmosine)

3D-SDF for HMDB0030407 (Merodesmosine)

PDB for HMDB0030407 (Merodesmosine)

3D PDB for HMDB0030407 (Merodesmosine)

SMILES for HMDB0030407 (Merodesmosine)

INCHI for HMDB0030407 (Merodesmosine)

Structure for HMDB0030407 (Merodesmosine)

3D Structure for HMDB0030407 (Merodesmosine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra