Hmdb loader

Showing metabocard for Allodesmosine (HMDB0040704)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:16:48 UTC
Update Date2022-03-07 02:56:42 UTC
HMDB IDHMDB0040704
Secondary Accession Numbers
  • HMDB40704
Metabolite Identification
Common NameAllodesmosine
DescriptionAllodesmosine belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. Based on a literature review very few articles have been published on Allodesmosine.
Structure
Data?1563863579
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040704 (Allodesmosine)


  Mrv0541 05061312032D          

 46 46  0  0  0  0            999 V2000
    8.5906   -2.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7805   -2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4809   -7.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2109   -6.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8606   -3.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5104   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9408   -8.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2109   -2.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2910   -3.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5906   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9408   -1.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1012   -3.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0505   -5.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7510   -6.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0210   -4.9339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6708   -5.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6708   -3.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7510   -4.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4007   -4.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7003   -1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2109   -9.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4809   -1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3712   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2404   -4.9339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9408   -3.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7003   -5.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1602   -1.8157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0210   -9.2994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2910   -1.3480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8311   -5.0898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9703   -4.1543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4809   -5.5575    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.6201   -0.2566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9703    0.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9408  -10.5467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8606   -9.6112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4007   -0.2566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7510    0.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7214   -3.9984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4514   -5.4016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901   -5.4016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9703   -6.3371    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
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14  4  1  0  0  0  0
 17  5  1  0  0  0  0
 17  8  1  0  0  0  0
 18  9  1  0  0  0  0
 18 15  1  0  0  0  0
 19 10  1  0  0  0  0
 19 16  2  0  0  0  0
 20  6  1  0  0  0  0
 21  7  1  0  0  0  0
 22 11  1  0  0  0  0
 23 12  1  0  0  0  0
 24 13  1  0  0  0  0
 25 17  1  0  0  0  0
 25 18  2  0  0  0  0
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 26 20  1  0  0  0  0
 27 21  1  0  0  0  0
 28 22  1  0  0  0  0
 29 23  1  0  0  0  0
 30 24  1  0  0  0  0
 31 20  1  0  0  0  0
 32 21  1  0  0  0  0
 33 22  1  0  0  0  0
 34 23  1  0  0  0  0
 35 24  1  0  0  0  0
 36 14  1  0  0  0  0
 36 15  2  0  0  0  0
 36 16  1  0  0  0  0
 37 26  2  0  0  0  0
 38 26  1  0  0  0  0
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 40 27  1  0  0  0  0
 41 28  2  0  0  0  0
 42 28  1  0  0  0  0
 43 29  2  0  0  0  0
 44 29  1  0  0  0  0
 45 30  2  0  0  0  0
 46 30  1  0  0  0  0
M  CHG  1  36   1
M  END
Download

3D MOL for HMDB0040704 (Allodesmosine)

HMDB0040704
     RDKit          3D
Allodesmosine
 97 97  0  0  0  0  0  0  0  0999 V2000
   -4.0891    5.3708   -0.1504 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1353    4.4039   -0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6112    2.9826    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9551    2.8880    1.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4509    1.4581    1.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4191    1.1569    0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6909   -0.1571    0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5832   -1.7175    1.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1946   -3.3204    2.0859 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8667   -3.0182   -0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5363    0.0132    0.0667 N   0  0  0  0  0  4  0  0  0  0  0  0
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    1.8551   -3.3035    0.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6922   -4.2502    3.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6274   -5.3826   -0.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6354   -1.4541    1.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2684    0.9575    1.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0703    2.1225    0.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.2009    1.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4567    1.9065    1.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1267    2.5270   -0.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4577    0.5833   -0.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0464    2.8804   -2.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3528    1.7250   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1985    3.4738    1.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1365    1.4742   -1.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1602    2.4847   -1.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1876   -2.3627   -2.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8396    6.5168   -2.0397 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  1  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  2  0
 16 17  1  0
 17 18  1  0
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 21 23  1  0
 16 24  1  0
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 39 93  1  0
 40 94  1  0
 40 95  1  0
 43 96  1  0
 46 97  1  0
M  CHG  1  25   1
M  END
Download

3D SDF for HMDB0040704 (Allodesmosine)


  Mrv0541 05061312032D          

 46 46  0  0  0  0            999 V2000
    8.5906   -2.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7805   -2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4809   -7.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2109   -6.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8606   -3.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5104   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9408   -8.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2109   -2.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2910   -3.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5906   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9408   -1.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1012   -3.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0505   -5.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7510   -6.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0210   -4.9339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6708   -5.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6708   -3.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7510   -4.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4007   -4.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7003   -1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2109   -9.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4809   -1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3712   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2404   -4.9339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9408   -3.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6708   -9.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2109   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1814   -4.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7003   -5.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1602   -1.8157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0210   -9.2994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2910   -1.3480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8311   -5.0898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9703   -4.1543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4809   -5.5575    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.6201   -0.2566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9703    0.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9408  -10.5467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8606   -9.6112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4007   -0.2566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7510    0.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7214   -3.9984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4514   -5.4016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901   -5.4016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9703   -6.3371    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
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14  4  1  0  0  0  0
 17  5  1  0  0  0  0
 17  8  1  0  0  0  0
 18  9  1  0  0  0  0
 18 15  1  0  0  0  0
 19 10  1  0  0  0  0
 19 16  2  0  0  0  0
 20  6  1  0  0  0  0
 21  7  1  0  0  0  0
 22 11  1  0  0  0  0
 23 12  1  0  0  0  0
 24 13  1  0  0  0  0
 25 17  1  0  0  0  0
 25 18  2  0  0  0  0
 25 19  1  0  0  0  0
 26 20  1  0  0  0  0
 27 21  1  0  0  0  0
 28 22  1  0  0  0  0
 29 23  1  0  0  0  0
 30 24  1  0  0  0  0
 31 20  1  0  0  0  0
 32 21  1  0  0  0  0
 33 22  1  0  0  0  0
 34 23  1  0  0  0  0
 35 24  1  0  0  0  0
 36 14  1  0  0  0  0
 36 15  2  0  0  0  0
 36 16  1  0  0  0  0
 37 26  2  0  0  0  0
 38 26  1  0  0  0  0
 39 27  2  0  0  0  0
 40 27  1  0  0  0  0
 41 28  2  0  0  0  0
 42 28  1  0  0  0  0
 43 29  2  0  0  0  0
 44 29  1  0  0  0  0
 45 30  2  0  0  0  0
 46 30  1  0  0  0  0
M  CHG  1  36   1
M  END
> <DATABASE_ID>
HMDB0040704

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CCCCC(CCC(N)C(O)=O)C1=C(CCC(N)C(O)=O)C=[N+](CCCCC(N)C(O)=O)C=C1CCC(N)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H50N6O10/c31-20(26(37)38)6-2-1-5-17(8-11-22(33)28(41)42)25-18(9-12-23(34)29(43)44)15-36(14-4-3-7-21(32)27(39)40)16-19(25)10-13-24(35)30(45)46/h15-17,20-24H,1-14,31-35H2,(H4-,37,38,39,40,41,42,43,44,45,46)/p+1

> <INCHI_KEY>
IQEPQBCFQPLNCF-UHFFFAOYSA-O

> <FORMULA>
C30H51N6O10

> <MOLECULAR_WEIGHT>
655.7601

> <EXACT_MASS>
655.366666882

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
70.05265434301452

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5-bis(3-amino-3-carboxypropyl)-1-(5-amino-5-carboxypentyl)-4-(1,9-diamino-1,9-dicarboxynonan-4-yl)pyridin-1-ium

> <ALOGPS_LOGP>
-4.51

> <JCHEM_LOGP>
-10.909432992698987

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
1.596104916199784

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.086893489637566

> <JCHEM_PKA_STRONGEST_BASIC>
10.003419756171413

> <JCHEM_POLAR_SURFACE_AREA>
320.47999999999996

> <JCHEM_REFRACTIVITY>
165.89480000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.43e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-bis(3-amino-3-carboxypropyl)-1-(5-amino-5-carboxypentyl)-4-(1,9-diamino-1,9-dicarboxynonan-4-yl)pyridin-1-ium

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0040704 (Allodesmosine)

HMDB0040704
     RDKit          3D
Allodesmosine
 97 97  0  0  0  0  0  0  0  0999 V2000
   -4.0891    5.3708   -0.1504 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1353    4.4039   -0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6112    2.9826    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9551    2.8880    1.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4509    1.4581    1.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4191    1.1569    0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6909   -0.1571    0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5036   -1.3448    0.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5832   -1.7175    1.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1817   -3.1044    1.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1946   -3.3204    2.0859 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8667   -3.0182   -0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2652   -2.9258   -1.3635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2646   -3.0388   -0.2759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2595   -0.1569    0.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6083   -0.9681    1.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1097   -1.9608    2.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0541   -3.3381    1.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4367   -3.9257    1.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2731   -4.0038    2.3087 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1267   -5.2929    0.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5740   -6.2990    1.2229 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708   -5.5281   -0.5175 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0010   -0.8399    0.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5363    0.0132    0.0667 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.9995    0.1032   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5221    1.1619    0.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0270    1.2075    0.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4850    1.5223   -0.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0128    1.5813   -0.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3131    1.8832   -2.1330 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6059    2.6476    0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1653    3.6362   -0.4760 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5967    2.6433    1.5120 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7352    0.7654   -0.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3083    0.6981   -0.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3736    1.4666   -1.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1659    0.7777   -2.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6446   -0.5876   -3.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0633   -0.8066   -2.9318 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2125   -1.6568   -2.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3076   -2.6175   -1.9726 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5827   -1.6305   -2.7244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9234    4.5532   -1.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8939    3.8110   -1.7228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5904    5.5576   -2.3243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1863    5.0431   -0.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9857    5.8519    0.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7972    4.6298    0.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8988    2.8115   -0.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4245    2.2445   -0.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0709    3.5669    1.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6404    3.2088    2.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3469    0.8496    1.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9665    1.4991    2.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7545    2.0358    0.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0805    1.1137   -0.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6030   -0.1282    1.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2237   -1.0603   -0.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0806   -2.2405    0.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4537   -1.0737    1.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1828   -1.8970    2.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3989   -3.8449    1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7610   -3.5379    3.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9275   -3.9971    1.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8067   -3.8578   -0.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9002   -1.9882    2.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8390   -1.7016    2.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3477   -4.0569    2.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4991   -3.4879    0.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8551   -3.3035    0.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6922   -4.2502    3.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9461   -4.7771    2.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6274   -5.3826   -0.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6354   -1.4541    1.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2336    0.3511   -1.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4345   -0.8560    0.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2684    0.9575    1.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0703    2.1225    0.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.2009    1.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4567    1.9065    1.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1800    0.7213   -1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1267    2.5270   -0.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4577    0.5833   -0.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0464    2.8804   -2.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3528    1.7250   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1985    3.4738    1.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1365    1.4742   -1.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4295    1.6259   -1.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1602    2.4847   -1.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9600    0.7644   -3.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5433    1.4969   -3.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5460   -0.7534   -4.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1139   -1.7628   -2.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980   -0.9429   -3.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1876   -2.3627   -2.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8396    6.5168   -2.0397 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  1  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  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 21 23  1  0
 16 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 32 34  1  0
 25 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  2  0
 41 43  1  0
  2 44  1  0
 44 45  2  0
 44 46  1  0
 36 15  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
  5 54  1  0
  5 55  1  0
  6 56  1  0
  6 57  1  0
  7 58  1  0
  8 59  1  0
  8 60  1  0
  9 61  1  0
  9 62  1  0
 10 63  1  0
 11 64  1  0
 11 65  1  0
 14 66  1  0
 17 67  1  0
 17 68  1  0
 18 69  1  0
 18 70  1  0
 19 71  1  0
 20 72  1  0
 20 73  1  0
 23 74  1  0
 24 75  1  0
 26 76  1  0
 26 77  1  0
 27 78  1  0
 27 79  1  0
 28 80  1  0
 28 81  1  0
 29 82  1  0
 29 83  1  0
 30 84  1  0
 31 85  1  0
 31 86  1  0
 34 87  1  0
 35 88  1  0
 37 89  1  0
 37 90  1  0
 38 91  1  0
 38 92  1  0
 39 93  1  0
 40 94  1  0
 40 95  1  0
 43 96  1  0
 46 97  1  0
M  CHG  1  25   1
M  END
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PDB for HMDB0040704 (Allodesmosine)

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      16.036  -4.262   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.524  -3.971   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      19.564 -14.449   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.060 -12.993   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.540  -5.718   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.019  -2.516   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.556 -15.613   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.060  -4.844   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.077  -6.591   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.036  -8.337   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.556  -3.389   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.589  -6.882   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.028  -9.501   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.069 -11.829   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.573  -9.210   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.052 -10.083   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.052  -6.009   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      20.069  -7.755   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.548  -8.628   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.507  -2.225   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      19.060 -17.068   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      19.564  -2.225   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      23.093  -8.337   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.515  -9.210   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      18.556  -7.464   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.052 -18.232   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      19.060  -0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      24.605  -8.628   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.507 -10.374   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      11.499  -3.389   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0      20.573 -17.359   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0      21.077  -2.516   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0      22.085  -9.501   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0      13.011  -7.755   0.000  0.00  0.00           N+0
HETATM   36  N   UNK     0      19.564 -10.374   0.000  0.00  0.00           N+1
HETATM   37  O   UNK     0      10.491  -0.479   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      13.011   0.394   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      18.556 -19.687   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      16.540 -17.941   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      17.548  -0.479   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      20.069   0.394   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      25.613  -7.464   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      25.109 -10.083   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      10.995 -10.083   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      13.011 -11.829   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    6                                                       
CONECT    3    4    7                                                       
CONECT    4    3   14                                                       
CONECT    5    1   17                                                       
CONECT    6    2   20                                                       
CONECT    7    3   21                                                       
CONECT    8   11   17                                                       
CONECT    9   12   18                                                       
CONECT   10   13   19                                                       
CONECT   11    8   22                                                       
CONECT   12    9   23                                                       
CONECT   13   10   24                                                       
CONECT   14    4   36                                                       
CONECT   15   18   36                                                       
CONECT   16   19   36                                                       
CONECT   17    5    8   25                                                  
CONECT   18    9   15   25                                                  
CONECT   19   10   16   25                                                  
CONECT   20    6   26   31                                                  
CONECT   21    7   27   32                                                  
CONECT   22   11   28   33                                                  
CONECT   23   12   29   34                                                  
CONECT   24   13   30   35                                                  
CONECT   25   17   18   19                                                  
CONECT   26   20   37   38                                                  
CONECT   27   21   39   40                                                  
CONECT   28   22   41   42                                                  
CONECT   29   23   43   44                                                  
CONECT   30   24   45   46                                                  
CONECT   31   20                                                            
CONECT   32   21                                                            
CONECT   33   22                                                            
CONECT   34   23                                                            
CONECT   35   24                                                            
CONECT   36   14   15   16                                                  
CONECT   37   26                                                            
CONECT   38   26                                                            
CONECT   39   27                                                            
CONECT   40   27                                                            
CONECT   41   28                                                            
CONECT   42   28                                                            
CONECT   43   29                                                            
CONECT   44   29                                                            
CONECT   45   30                                                            
CONECT   46   30                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   92    0
END
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3D PDB for HMDB0040704 (Allodesmosine)

COMPND    HMDB0040704
HETATM    1  N1  UNL     1      -4.089   5.371  -0.150  1.00  0.00           N  
HETATM    2  C1  UNL     1      -5.135   4.404  -0.194  1.00  0.00           C  
HETATM    3  C2  UNL     1      -4.611   2.983   0.008  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.955   2.888   1.356  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.451   1.458   1.620  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.419   1.157   0.553  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.691  -0.157   0.680  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.504  -1.345   0.503  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.583  -1.717   1.460  1.00  0.00           C  
HETATM   10  C9  UNL     1      -4.182  -3.104   1.048  1.00  0.00           C  
HETATM   11  N2  UNL     1      -5.195  -3.320   2.086  1.00  0.00           N  
HETATM   12  C10 UNL     1      -4.867  -3.018  -0.256  1.00  0.00           C  
HETATM   13  O1  UNL     1      -4.265  -2.926  -1.364  1.00  0.00           O  
HETATM   14  O2  UNL     1      -6.265  -3.039  -0.276  1.00  0.00           O  
HETATM   15  C11 UNL     1      -0.260  -0.157   0.336  1.00  0.00           C  
HETATM   16  C12 UNL     1       0.608  -0.968   1.103  1.00  0.00           C  
HETATM   17  C13 UNL     1       0.110  -1.961   2.046  1.00  0.00           C  
HETATM   18  C14 UNL     1       0.054  -3.338   1.491  1.00  0.00           C  
HETATM   19  C15 UNL     1       1.437  -3.926   1.136  1.00  0.00           C  
HETATM   20  N3  UNL     1       2.273  -4.004   2.309  1.00  0.00           N  
HETATM   21  C16 UNL     1       1.127  -5.293   0.611  1.00  0.00           C  
HETATM   22  O3  UNL     1       1.574  -6.299   1.223  1.00  0.00           O  
HETATM   23  O4  UNL     1       0.371  -5.528  -0.517  1.00  0.00           O  
HETATM   24  C17 UNL     1       2.001  -0.840   0.928  1.00  0.00           C  
HETATM   25  N4  UNL     1       2.536   0.013   0.067  1.00  0.00           N1+
HETATM   26  C18 UNL     1       4.000   0.103  -0.026  1.00  0.00           C  
HETATM   27  C19 UNL     1       4.522   1.162   0.905  1.00  0.00           C  
HETATM   28  C20 UNL     1       6.027   1.208   0.802  1.00  0.00           C  
HETATM   29  C21 UNL     1       6.485   1.522  -0.583  1.00  0.00           C  
HETATM   30  C22 UNL     1       8.013   1.581  -0.715  1.00  0.00           C  
HETATM   31  N5  UNL     1       8.313   1.883  -2.133  1.00  0.00           N  
HETATM   32  C23 UNL     1       8.606   2.648   0.118  1.00  0.00           C  
HETATM   33  O5  UNL     1       9.165   3.636  -0.476  1.00  0.00           O  
HETATM   34  O6  UNL     1       8.597   2.643   1.512  1.00  0.00           O  
HETATM   35  C24 UNL     1       1.735   0.765  -0.655  1.00  0.00           C  
HETATM   36  C25 UNL     1       0.308   0.698  -0.543  1.00  0.00           C  
HETATM   37  C26 UNL     1      -0.374   1.467  -1.594  1.00  0.00           C  
HETATM   38  C27 UNL     1      -0.166   0.778  -2.937  1.00  0.00           C  
HETATM   39  C28 UNL     1      -0.645  -0.588  -3.128  1.00  0.00           C  
HETATM   40  N6  UNL     1      -2.063  -0.807  -2.932  1.00  0.00           N  
HETATM   41  C29 UNL     1       0.213  -1.657  -2.581  1.00  0.00           C  
HETATM   42  O7  UNL     1      -0.308  -2.617  -1.973  1.00  0.00           O  
HETATM   43  O8  UNL     1       1.583  -1.631  -2.724  1.00  0.00           O  
HETATM   44  C30 UNL     1      -5.923   4.553  -1.430  1.00  0.00           C  
HETATM   45  O9  UNL     1      -6.894   3.811  -1.723  1.00  0.00           O  
HETATM   46  O10 UNL     1      -5.590   5.558  -2.324  1.00  0.00           O  
HETATM   47  H1  UNL     1      -3.186   5.043  -0.565  1.00  0.00           H  
HETATM   48  H2  UNL     1      -3.986   5.852   0.759  1.00  0.00           H  
HETATM   49  H3  UNL     1      -5.797   4.630   0.694  1.00  0.00           H  
HETATM   50  H4  UNL     1      -3.899   2.812  -0.828  1.00  0.00           H  
HETATM   51  H5  UNL     1      -5.424   2.245  -0.093  1.00  0.00           H  
HETATM   52  H6  UNL     1      -3.071   3.567   1.421  1.00  0.00           H  
HETATM   53  H7  UNL     1      -4.640   3.209   2.160  1.00  0.00           H  
HETATM   54  H8  UNL     1      -4.347   0.850   1.557  1.00  0.00           H  
HETATM   55  H9  UNL     1      -2.967   1.499   2.615  1.00  0.00           H  
HETATM   56  H10 UNL     1      -1.754   2.036   0.553  1.00  0.00           H  
HETATM   57  H11 UNL     1      -3.081   1.114  -0.385  1.00  0.00           H  
HETATM   58  H12 UNL     1      -1.603  -0.128   1.912  1.00  0.00           H  
HETATM   59  H13 UNL     1      -3.224  -1.060  -0.457  1.00  0.00           H  
HETATM   60  H14 UNL     1      -2.081  -2.241   0.044  1.00  0.00           H  
HETATM   61  H15 UNL     1      -4.454  -1.074   1.530  1.00  0.00           H  
HETATM   62  H16 UNL     1      -3.183  -1.897   2.471  1.00  0.00           H  
HETATM   63  H17 UNL     1      -3.399  -3.845   1.137  1.00  0.00           H  
HETATM   64  H18 UNL     1      -4.761  -3.538   3.001  1.00  0.00           H  
HETATM   65  H19 UNL     1      -5.927  -3.997   1.774  1.00  0.00           H  
HETATM   66  H20 UNL     1      -6.807  -3.858  -0.504  1.00  0.00           H  
HETATM   67  H21 UNL     1       0.900  -1.988   2.892  1.00  0.00           H  
HETATM   68  H22 UNL     1      -0.839  -1.702   2.570  1.00  0.00           H  
HETATM   69  H23 UNL     1      -0.348  -4.057   2.283  1.00  0.00           H  
HETATM   70  H24 UNL     1      -0.499  -3.488   0.562  1.00  0.00           H  
HETATM   71  H25 UNL     1       1.855  -3.303   0.337  1.00  0.00           H  
HETATM   72  H26 UNL     1       1.692  -4.250   3.125  1.00  0.00           H  
HETATM   73  H27 UNL     1       2.946  -4.777   2.146  1.00  0.00           H  
HETATM   74  H28 UNL     1      -0.627  -5.383  -0.598  1.00  0.00           H  
HETATM   75  H29 UNL     1       2.635  -1.454   1.543  1.00  0.00           H  
HETATM   76  H30 UNL     1       4.234   0.351  -1.056  1.00  0.00           H  
HETATM   77  H31 UNL     1       4.435  -0.856   0.253  1.00  0.00           H  
HETATM   78  H32 UNL     1       4.268   0.958   1.970  1.00  0.00           H  
HETATM   79  H33 UNL     1       4.070   2.123   0.621  1.00  0.00           H  
HETATM   80  H34 UNL     1       6.451   0.201   1.081  1.00  0.00           H  
HETATM   81  H35 UNL     1       6.457   1.907   1.559  1.00  0.00           H  
HETATM   82  H36 UNL     1       6.180   0.721  -1.311  1.00  0.00           H  
HETATM   83  H37 UNL     1       6.127   2.527  -0.879  1.00  0.00           H  
HETATM   84  H38 UNL     1       8.458   0.583  -0.529  1.00  0.00           H  
HETATM   85  H39 UNL     1       8.046   2.880  -2.262  1.00  0.00           H  
HETATM   86  H40 UNL     1       9.353   1.725  -2.229  1.00  0.00           H  
HETATM   87  H41 UNL     1       8.199   3.474   1.967  1.00  0.00           H  
HETATM   88  H42 UNL     1       2.136   1.474  -1.361  1.00  0.00           H  
HETATM   89  H43 UNL     1      -1.430   1.626  -1.558  1.00  0.00           H  
HETATM   90  H44 UNL     1       0.160   2.485  -1.693  1.00  0.00           H  
HETATM   91  H45 UNL     1       0.960   0.764  -3.114  1.00  0.00           H  
HETATM   92  H46 UNL     1      -0.543   1.497  -3.726  1.00  0.00           H  
HETATM   93  H47 UNL     1      -0.546  -0.753  -4.289  1.00  0.00           H  
HETATM   94  H48 UNL     1      -2.114  -1.763  -2.459  1.00  0.00           H  
HETATM   95  H49 UNL     1      -2.598  -0.943  -3.817  1.00  0.00           H  
HETATM   96  H50 UNL     1       2.188  -2.363  -2.426  1.00  0.00           H  
HETATM   97  H51 UNL     1      -5.840   6.517  -2.040  1.00  0.00           H  
CONECT    1    2   47   48
CONECT    2    3   44   49
CONECT    3    4   50   51
CONECT    4    5   52   53
CONECT    5    6   54   55
CONECT    6    7   56   57
CONECT    7    8   15   58
CONECT    8    9   59   60
CONECT    9   10   61   62
CONECT   10   11   12   63
CONECT   11   64   65
CONECT   12   13   13   14
CONECT   14   66
CONECT   15   16   16   36
CONECT   16   17   24
CONECT   17   18   67   68
CONECT   18   19   69   70
CONECT   19   20   21   71
CONECT   20   72   73
CONECT   21   22   22   23
CONECT   23   74
CONECT   24   25   25   75
CONECT   25   26   35
CONECT   26   27   76   77
CONECT   27   28   78   79
CONECT   28   29   80   81
CONECT   29   30   82   83
CONECT   30   31   32   84
CONECT   31   85   86
CONECT   32   33   33   34
CONECT   34   87
CONECT   35   36   36   88
CONECT   36   37
CONECT   37   38   89   90
CONECT   38   39   91   92
CONECT   39   40   41   93
CONECT   40   94   95
CONECT   41   42   42   43
CONECT   43   96
CONECT   44   45   45   46
CONECT   46   97
END
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SMILES for HMDB0040704 (Allodesmosine)

NC(CCCCC(CCC(N)C(O)=O)C1=C(CCC(N)C(O)=O)C=[N+](CCCCC(N)C(O)=O)C=C1CCC(N)C(O)=O)C(O)=O
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INCHI for HMDB0040704 (Allodesmosine)

InChI=1S/C30H50N6O10/c31-20(26(37)38)6-2-1-5-17(8-11-22(33)28(41)42)25-18(9-12-23(34)29(43)44)15-36(14-4-3-7-21(32)27(39)40)16-19(25)10-13-24(35)30(45)46/h15-17,20-24H,1-14,31-35H2,(H4-,37,38,39,40,41,42,43,44,45,46)/p+1
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC30H51N6O10
Average Molecular Weight655.7601
Monoisotopic Molecular Weight655.366666882
IUPAC Name3,5-bis(3-amino-3-carboxypropyl)-1-(5-amino-5-carboxypentyl)-4-(1,9-diamino-1,9-dicarboxynonan-4-yl)pyridin-1-ium
Traditional Name3,5-bis(3-amino-3-carboxypropyl)-1-(5-amino-5-carboxypentyl)-4-(1,9-diamino-1,9-dicarboxynonan-4-yl)pyridin-1-ium
CAS Registry Number129717-82-4
SMILES
NC(CCCCC(CCC(N)C(O)=O)C1=C(CCC(N)C(O)=O)C=[N+](CCCCC(N)C(O)=O)C=C1CCC(N)C(O)=O)C(O)=O
InChI Identifier
InChI=1S/C30H50N6O10/c31-20(26(37)38)6-2-1-5-17(8-11-22(33)28(41)42)25-18(9-12-23(34)29(43)44)15-36(14-4-3-7-21(32)27(39)40)16-19(25)10-13-24(35)30(45)46/h15-17,20-24H,1-14,31-35H2,(H4-,37,38,39,40,41,42,43,44,45,46)/p+1
InChI KeyIQEPQBCFQPLNCF-UHFFFAOYSA-O
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassPentacarboxylic acids and derivatives
Direct ParentPentacarboxylic acids and derivatives
Alternative Parents
Substituents
  • Pentacarboxylic acid or derivatives
  • Alpha-amino acid
  • Alpha-amino acid or derivatives
  • Amino fatty acid
  • Aralkylamine
  • Pyridine
  • Fatty acyl
  • Pyridinium
  • Heteroaromatic compound
  • Amino acid or derivatives
  • Amino acid
  • Carboxylic acid
  • Azacycle
  • Organoheterocyclic compound
  • Primary amine
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Organic nitrogen compound
  • Carbonyl group
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Amine
  • Organic cation
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0094 g/LALOGPS
logP-4.5ALOGPS
logP-11ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)1.09ChemAxon
pKa (Strongest Basic)10ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area320.48 ŲChemAxon
Rotatable Bond Count25ChemAxon
Refractivity165.89 m³·mol⁻¹ChemAxon
Polarizability70.05 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+249.68131661259
DarkChem[M-H]-239.37131661259
DeepCCS[M+H]+237.81230932474
DeepCCS[M-H]-235.48730932474
DeepCCS[M-2H]-268.58230932474
DeepCCS[M+Na]+243.55330932474
AllCCS[M+H]+250.932859911
AllCCS[M+H-H2O]+250.332859911
AllCCS[M+NH4]+251.332859911
AllCCS[M+Na]+251.532859911
AllCCS[M-H]-238.632859911
AllCCS[M+Na-2H]-240.732859911
AllCCS[M+HCOO]-243.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
AllodesmosineNC(CCCCC(CCC(N)C(O)=O)C1=C(CCC(N)C(O)=O)C=[N+](CCCCC(N)C(O)=O)C=C1CCC(N)C(O)=O)C(O)=O6064.7Standard polar33892256
AllodesmosineNC(CCCCC(CCC(N)C(O)=O)C1=C(CCC(N)C(O)=O)C=[N+](CCCCC(N)C(O)=O)C=C1CCC(N)C(O)=O)C(O)=O4869.2Standard non polar33892256
AllodesmosineNC(CCCCC(CCC(N)C(O)=O)C1=C(CCC(N)C(O)=O)C=[N+](CCCCC(N)C(O)=O)C=C1CCC(N)C(O)=O)C(O)=O5770.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Allodesmosine,1TMS,isomer #1C[Si](C)(C)OC(=O)C(N)CCC(CCCCC(N)C(=O)O)C1=C(CCC(N)C(=O)O)C=[N+](CCCCC(N)C(=O)O)C=C1CCC(N)C(=O)O5614.0Semi standard non polar33892256
Allodesmosine,1TMS,isomer #2C[Si](C)(C)OC(=O)C(N)CCC1=C[N+](CCCCC(N)C(=O)O)=CC(CCC(N)C(=O)O)=C1C(CCCCC(N)C(=O)O)CCC(N)C(=O)O5612.1Semi standard non polar33892256
Allodesmosine,1TMS,isomer #3C[Si](C)(C)OC(=O)C(N)CCCC[N+]1=CC(CCC(N)C(=O)O)=C(C(CCCCC(N)C(=O)O)CCC(N)C(=O)O)C(CCC(N)C(=O)O)=C15613.4Semi standard non polar33892256
Allodesmosine,1TMS,isomer #4C[Si](C)(C)OC(=O)C(N)CCCCC(CCC(N)C(=O)O)C1=C(CCC(N)C(=O)O)C=[N+](CCCCC(N)C(=O)O)C=C1CCC(N)C(=O)O5611.8Semi standard non polar33892256
Allodesmosine,1TMS,isomer #5C[Si](C)(C)NC(CCCCC(CCC(N)C(=O)O)C1=C(CCC(N)C(=O)O)C=[N+](CCCCC(N)C(=O)O)C=C1CCC(N)C(=O)O)C(=O)O5788.4Semi standard non polar33892256
Allodesmosine,1TMS,isomer #6C[Si](C)(C)NC(CCC(CCCCC(N)C(=O)O)C1=C(CCC(N)C(=O)O)C=[N+](CCCCC(N)C(=O)O)C=C1CCC(N)C(=O)O)C(=O)O5783.2Semi standard non polar33892256
Allodesmosine,1TMS,isomer #7C[Si](C)(C)NC(CCC1=C[N+](CCCCC(N)C(=O)O)=CC(CCC(N)C(=O)O)=C1C(CCCCC(N)C(=O)O)CCC(N)C(=O)O)C(=O)O5792.8Semi standard non polar33892256
Allodesmosine,1TMS,isomer #8C[Si](C)(C)NC(CCCC[N+]1=CC(CCC(N)C(=O)O)=C(C(CCCCC(N)C(=O)O)CCC(N)C(=O)O)C(CCC(N)C(=O)O)=C1)C(=O)O5792.0Semi standard non polar33892256
Allodesmosine,2TMS,isomer #1C[Si](C)(C)OC(=O)C(N)CCCCC(CCC(N)C(=O)O[Si](C)(C)C)C1=C(CCC(N)C(=O)O)C=[N+](CCCCC(N)C(=O)O)C=C1CCC(N)C(=O)O5366.6Semi standard non polar33892256
Allodesmosine,2TMS,isomer #10C[Si](C)(C)OC(=O)C(N)CCCCC(CCC(N)C(=O)O)C1=C(CCC(N)C(=O)O)C=[N+](CCCCC(N)C(=O)O)C=C1CCC(N)C(=O)O[Si](C)(C)C5364.8Semi standard non polar33892256
Allodesmosine,2TMS,isomer #11C[Si](C)(C)NC(CCC1=C[N+](CCCCC(N)C(=O)O)=CC(CCC(N)C(=O)O)=C1C(CCCCC(N)C(=O)O)CCC(N)C(=O)O)C(=O)O[Si](C)(C)C5541.3Semi standard non polar33892256
Allodesmosine,2TMS,isomer #12C[Si](C)(C)NC(CCCC[N+]1=CC(CCC(N)C(=O)O)=C(C(CCCCC(N)C(=O)O)CCC(N)C(=O)O)C(CCC(N)C(=O)O[Si](C)(C)C)=C1)C(=O)O5527.8Semi standard non polar33892256
Allodesmosine,2TMS,isomer #13C[Si](C)(C)NC(CCC1=C[N+](CCCCC(N)C(=O)O)=CC(CCC(N)C(=O)O[Si](C)(C)C)=C1C(CCCCC(N)C(=O)O)CCC(N)C(=O)O)C(=O)O5520.3Semi standard non polar33892256
Allodesmosine,2TMS,isomer #14C[Si](C)(C)NC(CCCCC(CCC(N)C(=O)O)C1=C(CCC(N)C(=O)O)C=[N+](CCCCC(N)C(=O)O)C=C1CCC(N)C(=O)O[Si](C)(C)C)C(=O)O5516.9Semi standard non polar33892256
Allodesmosine,2TMS,isomer #15C[Si](C)(C)NC(CCC(CCCCC(N)C(=O)O)C1=C(CCC(N)C(=O)O)C=[N+](CCCCC(N)C(=O)O)C=C1CCC(N)C(=O)O[Si](C)(C)C)C(=O)O5516.6Semi standard non polar33892256
Allodesmosine,2TMS,isomer #16C[Si](C)(C)OC(=O)C(N)CCCCC(CCC(N)C(=O)O)C1=C(CCC(N)C(=O)O)C=[N+](CCCCC(N)C(=O)O[Si](C)(C)C)C=C1CCC(N)C(=O)O5365.0Semi standard non polar33892256
Allodesmosine,2TMS,isomer #17C[Si](C)(C)NC(CCCC[N+]1=CC(CCC(N)C(=O)O)=C(C(CCCCC(N)C(=O)O)CCC(N)C(=O)O)C(CCC(N)C(=O)O)=C1)C(=O)O[Si](C)(C)C5547.8Semi standard non polar33892256
Allodesmosine,2TMS,isomer #18C[Si](C)(C)NC(CCC1=C[N+](CCCCC(N)C(=O)O[Si](C)(C)C)=CC(CCC(N)C(=O)O)=C1C(CCCCC(N)C(=O)O)CCC(N)C(=O)O)C(=O)O5524.1Semi standard non polar33892256
Allodesmosine,2TMS,isomer #19C[Si](C)(C)NC(CCCCC(CCC(N)C(=O)O)C1=C(CCC(N)C(=O)O)C=[N+](CCCCC(N)C(=O)O[Si](C)(C)C)C=C1CCC(N)C(=O)O)C(=O)O5521.4Semi standard non polar33892256
Allodesmosine,2TMS,isomer #2C[Si](C)(C)OC(=O)C(N)CCC1=C[N+](CCCCC(N)C(=O)O)=CC(CCC(N)C(=O)O)=C1C(CCCCC(N)C(=O)O)CCC(N)C(=O)O[Si](C)(C)C5368.1Semi standard non polar33892256
Allodesmosine,2TMS,isomer #20C[Si](C)(C)NC(CCC(CCCCC(N)C(=O)O)C1=C(CCC(N)C(=O)O)C=[N+](CCCCC(N)C(=O)O[Si](C)(C)C)C=C1CCC(N)C(=O)O)C(=O)O5520.5Semi standard non polar33892256
Allodesmosine,2TMS,isomer #21C[Si](C)(C)NC(CCCCC(CCC(N)C(=O)O)C1=C(CCC(N)C(=O)O)C=[N+](CCCCC(N)C(=O)O)C=C1CCC(N)C(=O)O)C(=O)O[Si](C)(C)C5538.3Semi standard non polar33892256
Allodesmosine,2TMS,isomer #22C[Si](C)(C)NC(CCC(CCCCC(N)C(=O)O[Si](C)(C)C)C1=C(CCC(N)C(=O)O)C=[N+](CCCCC(N)C(=O)O)C=C1CCC(N)C(=O)O)C(=O)O5519.7Semi standard non polar33892256
Allodesmosine,2TMS,isomer #23C[Si](C)(C)NC(CCC1=C[N+](CCCCC(N)C(=O)O)=CC(CCC(N)C(=O)O)=C1C(CCCCC(N)C(=O)O[Si](C)(C)C)CCC(N)C(=O)O)C(=O)O5523.4Semi standard non polar33892256
Allodesmosine,2TMS,isomer #24C[Si](C)(C)NC(CCCC[N+]1=CC(CCC(N)C(=O)O)=C(C(CCCCC(N)C(=O)O[Si](C)(C)C)CCC(N)C(=O)O)C(CCC(N)C(=O)O)=C1)C(=O)O5530.7Semi standard non polar33892256
Allodesmosine,2TMS,isomer #25C[Si](C)(C)NC(CCCCC(CCC(N[Si](C)(C)C)C(=O)O)C1=C(CCC(N)C(=O)O)C=[N+](CCCCC(N)C(=O)O)C=C1CCC(N)C(=O)O)C(=O)O5680.1Semi standard non polar33892256
Allodesmosine,2TMS,isomer #26C[Si](C)(C)NC(CCCCC(CCC(N)C(=O)O)C1=C(CCC(N)C(=O)O)C=[N+](CCCCC(N)C(=O)O)C=C1CCC(N[Si](C)(C)C)C(=O)O)C(=O)O5686.8Semi standard non polar33892256
Allodesmosine,2TMS,isomer #27C[Si](C)(C)NC(CCCCC(CCC(N)C(=O)O)C1=C(CCC(N)C(=O)O)C=[N+](CCCCC(N[Si](C)(C)C)C(=O)O)C=C1CCC(N)C(=O)O)C(=O)O5691.7Semi standard non polar33892256
Allodesmosine,2TMS,isomer #28C[Si](C)(C)N(C(CCCCC(CCC(N)C(=O)O)C1=C(CCC(N)C(=O)O)C=[N+](CCCCC(N)C(=O)O)C=C1CCC(N)C(=O)O)C(=O)O)[Si](C)(C)C5770.7Semi standard non polar33892256
Allodesmosine,2TMS,isomer #29C[Si](C)(C)NC(CCC1=C[N+](CCCCC(N)C(=O)O)=CC(CCC(N)C(=O)O)=C1C(CCCCC(N)C(=O)O)CCC(N[Si](C)(C)C)C(=O)O)C(=O)O5687.3Semi standard non polar33892256
Allodesmosine,2TMS,isomer #3C[Si](C)(C)OC(=O)C(N)CCCC[N+]1=CC(CCC(N)C(=O)O)=C(C(CCCCC(N)C(=O)O)CCC(N)C(=O)O[Si](C)(C)C)C(CCC(N)C(=O)O)=C15369.0Semi standard non polar33892256
Allodesmosine,2TMS,isomer #30C[Si](C)(C)NC(CCCC[N+]1=CC(CCC(N)C(=O)O)=C(C(CCCCC(N)C(=O)O)CCC(N[Si](C)(C)C)C(=O)O)C(CCC(N)C(=O)O)=C1)C(=O)O5691.1Semi standard non polar33892256
Allodesmosine,2TMS,isomer #31C[Si](C)(C)N(C(CCC(CCCCC(N)C(=O)O)C1=C(CCC(N)C(=O)O)C=[N+](CCCCC(N)C(=O)O)C=C1CCC(N)C(=O)O)C(=O)O)[Si](C)(C)C5792.6Semi standard non polar33892256
Allodesmosine,2TMS,isomer #32C[Si](C)(C)NC(CCCC[N+]1=CC(CCC(N)C(=O)O)=C(C(CCCCC(N)C(=O)O)CCC(N)C(=O)O)C(CCC(N[Si](C)(C)C)C(=O)O)=C1)C(=O)O5698.3Semi standard non polar33892256
Allodesmosine,2TMS,isomer #33C[Si](C)(C)NC(CCC1=C[N+](CCCCC(N)C(=O)O)=CC(CCC(N[Si](C)(C)C)C(=O)O)=C1C(CCCCC(N)C(=O)O)CCC(N)C(=O)O)C(=O)O5696.6Semi standard non polar33892256
Allodesmosine,2TMS,isomer #34C[Si](C)(C)N(C(CCC1=C[N+](CCCCC(N)C(=O)O)=CC(CCC(N)C(=O)O)=C1C(CCCCC(N)C(=O)O)CCC(N)C(=O)O)C(=O)O)[Si](C)(C)C5808.4Semi standard non polar33892256
Allodesmosine,2TMS,isomer #35C[Si](C)(C)N(C(CCCC[N+]1=CC(CCC(N)C(=O)O)=C(C(CCCCC(N)C(=O)O)CCC(N)C(=O)O)C(CCC(N)C(=O)O)=C1)C(=O)O)[Si](C)(C)C5797.3Semi standard non polar33892256
Allodesmosine,2TMS,isomer #4C[Si](C)(C)NC(CCC(CCCCC(N)C(=O)O)C1=C(CCC(N)C(=O)O)C=[N+](CCCCC(N)C(=O)O)C=C1CCC(N)C(=O)O)C(=O)O[Si](C)(C)C5534.4Semi standard non polar33892256
Allodesmosine,2TMS,isomer #5C[Si](C)(C)NC(CCCCC(CCC(N)C(=O)O[Si](C)(C)C)C1=C(CCC(N)C(=O)O)C=[N+](CCCCC(N)C(=O)O)C=C1CCC(N)C(=O)O)C(=O)O5520.7Semi standard non polar33892256
Allodesmosine,2TMS,isomer #6C[Si](C)(C)NC(CCC1=C[N+](CCCCC(N)C(=O)O)=CC(CCC(N)C(=O)O)=C1C(CCCCC(N)C(=O)O)CCC(N)C(=O)O[Si](C)(C)C)C(=O)O5523.8Semi standard non polar33892256
Allodesmosine,2TMS,isomer #7C[Si](C)(C)NC(CCCC[N+]1=CC(CCC(N)C(=O)O)=C(C(CCCCC(N)C(=O)O)CCC(N)C(=O)O[Si](C)(C)C)C(CCC(N)C(=O)O)=C1)C(=O)O5531.5Semi standard non polar33892256
Allodesmosine,2TMS,isomer #8C[Si](C)(C)OC(=O)C(N)CCCC[N+]1=CC(CCC(N)C(=O)O)=C(C(CCCCC(N)C(=O)O)CCC(N)C(=O)O)C(CCC(N)C(=O)O[Si](C)(C)C)=C15366.3Semi standard non polar33892256
Allodesmosine,2TMS,isomer #9C[Si](C)(C)OC(=O)C(N)CCC1=C[N+](CCCCC(N)C(=O)O)=CC(CCC(N)C(=O)O[Si](C)(C)C)=C1C(CCCCC(N)C(=O)O)CCC(N)C(=O)O5366.0Semi standard non polar33892256
Allodesmosine,3TMS,isomer #1C[Si](C)(C)OC(=O)C(N)CCCCC(CCC(N)C(=O)O[Si](C)(C)C)C1=C(CCC(N)C(=O)O)C=[N+](CCCCC(N)C(=O)O)C=C1CCC(N)C(=O)O[Si](C)(C)C5197.1Semi standard non polar33892256
Allodesmosine,3TMS,isomer #10C[Si](C)(C)NC(CCCC[N+]1=CC(CCC(N)C(=O)O)=C(C(CCCCC(N)C(=O)O)CCC(N)C(=O)O[Si](C)(C)C)C(CCC(N)C(=O)O[Si](C)(C)C)=C1)C(=O)O5320.1Semi standard non polar33892256
Allodesmosine,3TMS,isomer #100C[Si](C)(C)NC(CCC1=C[N+](CCCCC(N)C(=O)O)=CC(CCC(N)C(=O)O)=C1C(CCCCC(N)C(=O)O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O5711.2Semi standard non polar33892256
Allodesmosine,3TMS,isomer #101C[Si](C)(C)NC(CCC(CCCCC(N)C(=O)O)C1=C(CCC(N)C(=O)O)C=[N+](CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1CCC(N)C(=O)O)C(=O)O5706.5Semi standard non polar33892256
Allodesmosine,3TMS,isomer #102C[Si](C)(C)NC(CCCC[N+]1=CC(CCC(N)C(=O)O)=C(C(CCCCC(N)C(=O)O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(CCC(N)C(=O)O)=C1)C(=O)O5712.6Semi standard non polar33892256
Allodesmosine,3TMS,isomer #103C[Si](C)(C)NC(CCCC[N+]1=CC(CCC(N[Si](C)(C)C)C(=O)O)=C(C(CCCCC(N)C(=O)O)CCC(N)C(=O)O)C(CCC(N[Si](C)(C)C)C(=O)O)=C1)C(=O)O5632.8Semi standard non polar33892256
Allodesmosine,3TMS,isomer #104C[Si](C)(C)NC(CCC1=C[N+](CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC(CCC(N)C(=O)O)=C1C(CCCCC(N)C(=O)O)CCC(N)C(=O)O)C(=O)O5713.4Semi standard non polar33892256
Allodesmosine,3TMS,isomer #105C[Si](C)(C)NC(CCCC[N+]1=CC(CCC(N)C(=O)O)=C(C(CCCCC(N)C(=O)O)CCC(N)C(=O)O)C(CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=C1)C(=O)O5729.7Semi standard non polar33892256
Allodesmosine,3TMS,isomer #106C[Si](C)(C)NC(CCC1=C[N+](CCCCC(N)C(=O)O)=CC(CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=C1C(CCCCC(N)C(=O)O)CCC(N)C(=O)O)C(=O)O5728.5Semi standard non polar33892256
Allodesmosine,3TMS,isomer #11C[Si](C)(C)NC(CCC1=C[N+](CCCCC(N)C(=O)O)=CC(CCC(N)C(=O)O[Si](C)(C)C)=C1C(CCCCC(N)C(=O)O)CCC(N)C(=O)O[Si](C)(C)C)C(=O)O5312.5Semi standard non polar33892256
Allodesmosine,3TMS,isomer #12C[Si](C)(C)NC(CCCCC(CCC(N)C(=O)O[Si](C)(C)C)C1=C(CCC(N)C(=O)O)C=[N+](CCCCC(N)C(=O)O)C=C1CCC(N)C(=O)O[Si](C)(C)C)C(=O)O5311.4Semi standard non polar33892256
Allodesmosine,3TMS,isomer #13C[Si](C)(C)NC(CCC(CCCCC(N)C(=O)O)C1=C(CCC(N)C(=O)O)C=[N+](CCCCC(N)C(=O)O)C=C1CCC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C5313.0Semi standard non polar33892256
Allodesmosine,3TMS,isomer #14C[Si](C)(C)NC(CCCC[N+]1=CC(CCC(N)C(=O)O)=C(C(CCCCC(N)C(=O)O)CCC(N)C(=O)O[Si](C)(C)C)C(CCC(N)C(=O)O)=C1)C(=O)O[Si](C)(C)C5322.3Semi standard non polar33892256
Allodesmosine,3TMS,isomer #15C[Si](C)(C)NC(CCC1=C[N+](CCCCC(N)C(=O)O[Si](C)(C)C)=CC(CCC(N)C(=O)O)=C1C(CCCCC(N)C(=O)O)CCC(N)C(=O)O[Si](C)(C)C)C(=O)O5315.4Semi standard non polar33892256
Allodesmosine,3TMS,isomer #16C[Si](C)(C)NC(CCCCC(CCC(N)C(=O)O[Si](C)(C)C)C1=C(CCC(N)C(=O)O)C=[N+](CCCCC(N)C(=O)O[Si](C)(C)C)C=C1CCC(N)C(=O)O)C(=O)O5314.0Semi standard non polar33892256
Allodesmosine,3TMS,isomer #17C[Si](C)(C)NC(CCC(CCCCC(N)C(=O)O)C1=C(CCC(N)C(=O)O)C=[N+](CCCCC(N)C(=O)O[Si](C)(C)C)C=C1CCC(N)C(=O)O)C(=O)O[Si](C)(C)C5315.7Semi standard non polar33892256
Allodesmosine,3TMS,isomer #18C[Si](C)(C)NC(CCCCC(CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C1=C(CCC(N)C(=O)O)C=[N+](CCCCC(N)C(=O)O)C=C1CCC(N)C(=O)O)C(=O)O5454.8Semi standard non polar33892256
Allodesmosine,3TMS,isomer #19C[Si](C)(C)NC(CCC1=C[N+](CCCCC(N)C(=O)O)=CC(CCC(N)C(=O)O)=C1C(CCCCC(N)C(=O)O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O5456.8Semi standard non polar33892256
Allodesmosine,3TMS,isomer #2C[Si](C)(C)OC(=O)C(N)CCCCC(CCC(N)C(=O)O[Si](C)(C)C)C1=C(CCC(N)C(=O)O)C=[N+](CCCCC(N)C(=O)O[Si](C)(C)C)C=C1CCC(N)C(=O)O5196.2Semi standard non polar33892256
Allodesmosine,3TMS,isomer #20C[Si](C)(C)NC(CCCC[N+]1=CC(CCC(N)C(=O)O)=C(C(CCCCC(N)C(=O)O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(CCC(N)C(=O)O)=C1)C(=O)O5465.4Semi standard non polar33892256
Allodesmosine,3TMS,isomer #21C[Si](C)(C)OC(=O)C(CCC(CCCCC(N)C(=O)O)C1=C(CCC(N)C(=O)O)C=[N+](CCCCC(N)C(=O)O)C=C1CCC(N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C5578.3Semi standard non polar33892256
Allodesmosine,3TMS,isomer #22C[Si](C)(C)NC(CCCCC(CCC(N)C(=O)O[Si](C)(C)C)C1=C(CCC(N)C(=O)O)C=[N+](CCCCC(N)C(=O)O)C=C1CCC(N[Si](C)(C)C)C(=O)O)C(=O)O5454.7Semi standard non polar33892256
Allodesmosine,3TMS,isomer #23C[Si](C)(C)NC(CCCCC(CCC(N)C(=O)O[Si](C)(C)C)C1=C(CCC(N)C(=O)O)C=[N+](CCCCC(N[Si](C)(C)C)C(=O)O)C=C1CCC(N)C(=O)O)C(=O)O5465.8Semi standard non polar33892256
Allodesmosine,3TMS,isomer #24C[Si](C)(C)OC(=O)C(N)CCC(CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C1=C(CCC(N)C(=O)O)C=[N+](CCCCC(N)C(=O)O)C=C1CCC(N)C(=O)O5533.8Semi standard non polar33892256
Allodesmosine,3TMS,isomer #25C[Si](C)(C)NC(CCCC[N+]1=CC(CCC(N)C(=O)O)=C(C(CCCCC(N)C(=O)O)CCC(N)C(=O)O[Si](C)(C)C)C(CCC(N[Si](C)(C)C)C(=O)O)=C1)C(=O)O5464.9Semi standard non polar33892256
Allodesmosine,3TMS,isomer #26C[Si](C)(C)NC(CCC1=C[N+](CCCCC(N)C(=O)O)=CC(CCC(N[Si](C)(C)C)C(=O)O)=C1C(CCCCC(N)C(=O)O)CCC(N)C(=O)O[Si](C)(C)C)C(=O)O5454.4Semi standard non polar33892256
Allodesmosine,3TMS,isomer #27C[Si](C)(C)OC(=O)C(N)CCC(CCCCC(N)C(=O)O)C1=C(CCC(N)C(=O)O)C=[N+](CCCCC(N)C(=O)O)C=C1CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C5570.6Semi standard non polar33892256
Allodesmosine,3TMS,isomer #28C[Si](C)(C)OC(=O)C(N)CCC(CCCCC(N)C(=O)O)C1=C(CCC(N)C(=O)O)C=[N+](CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1CCC(N)C(=O)O5559.9Semi standard non polar33892256
Allodesmosine,3TMS,isomer #29C[Si](C)(C)OC(=O)C(N)CCCC[N+]1=CC(CCC(N)C(=O)O[Si](C)(C)C)=C(C(CCCCC(N)C(=O)O)CCC(N)C(=O)O)C(CCC(N)C(=O)O[Si](C)(C)C)=C15206.0Semi standard non polar33892256
Allodesmosine,3TMS,isomer #3C[Si](C)(C)NC(CCCCC(CCC(N)C(=O)O[Si](C)(C)C)C1=C(CCC(N)C(=O)O)C=[N+](CCCCC(N)C(=O)O)C=C1CCC(N)C(=O)O)C(=O)O[Si](C)(C)C5312.0Semi standard non polar33892256
Allodesmosine,3TMS,isomer #30C[Si](C)(C)OC(=O)C(N)CCCCC(CCC(N)C(=O)O)C1=C(CCC(N)C(=O)O)C=[N+](CCCCC(N)C(=O)O[Si](C)(C)C)C=C1CCC(N)C(=O)O[Si](C)(C)C5203.7Semi standard non polar33892256
Allodesmosine,3TMS,isomer #31C[Si](C)(C)NC(CCCC[N+]1=CC(CCC(N)C(=O)O)=C(C(CCCCC(N)C(=O)O)CCC(N)C(=O)O)C(CCC(N)C(=O)O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C5324.8Semi standard non polar33892256
Allodesmosine,3TMS,isomer #32C[Si](C)(C)NC(CCC1=C[N+](CCCCC(N)C(=O)O[Si](C)(C)C)=CC(CCC(N)C(=O)O[Si](C)(C)C)=C1C(CCCCC(N)C(=O)O)CCC(N)C(=O)O)C(=O)O5317.0Semi standard non polar33892256
Allodesmosine,3TMS,isomer #33C[Si](C)(C)NC(CCCCC(CCC(N)C(=O)O)C1=C(CCC(N)C(=O)O)C=[N+](CCCCC(N)C(=O)O[Si](C)(C)C)C=C1CCC(N)C(=O)O[Si](C)(C)C)C(=O)O5315.4Semi standard non polar33892256
Allodesmosine,3TMS,isomer #34C[Si](C)(C)NC(CCC(CCCCC(N)C(=O)O)C1=C(CCC(N)C(=O)O)C=[N+](CCCCC(N)C(=O)O[Si](C)(C)C)C=C1CCC(N)C(=O)O[Si](C)(C)C)C(=O)O5316.9Semi standard non polar33892256
Allodesmosine,3TMS,isomer #35C[Si](C)(C)NC(CCC1=C[N+](CCCCC(N)C(=O)O[Si](C)(C)C)=CC(CCC(N)C(=O)O)=C1C(CCCCC(N)C(=O)O)CCC(N)C(=O)O)C(=O)O[Si](C)(C)C5323.5Semi standard non polar33892256
Allodesmosine,3TMS,isomer #36C[Si](C)(C)OC(=O)C(N)CCCCC(CCC(N)C(=O)O)C1=C(CCC(N)C(=O)O[Si](C)(C)C)C=[N+](CCCCC(N)C(=O)O)C=C1CCC(N)C(=O)O[Si](C)(C)C5204.2Semi standard non polar33892256
Allodesmosine,3TMS,isomer #37C[Si](C)(C)NC(CCC1=C[N+](CCCCC(N)C(=O)O)=CC(CCC(N)C(=O)O[Si](C)(C)C)=C1C(CCCCC(N)C(=O)O)CCC(N)C(=O)O)C(=O)O[Si](C)(C)C5320.9Semi standard non polar33892256
Allodesmosine,3TMS,isomer #38C[Si](C)(C)NC(CCCC[N+]1=CC(CCC(N)C(=O)O[Si](C)(C)C)=C(C(CCCCC(N)C(=O)O)CCC(N)C(=O)O)C(CCC(N)C(=O)O[Si](C)(C)C)=C1)C(=O)O5322.1Semi standard non polar33892256
Allodesmosine,3TMS,isomer #39C[Si](C)(C)NC(CCCCC(CCC(N)C(=O)O)C1=C(CCC(N)C(=O)O[Si](C)(C)C)C=[N+](CCCCC(N)C(=O)O)C=C1CCC(N)C(=O)O[Si](C)(C)C)C(=O)O5312.9Semi standard non polar33892256
Allodesmosine,3TMS,isomer #4C[Si](C)(C)NC(CCC(CCCCC(N)C(=O)O[Si](C)(C)C)C1=C(CCC(N)C(=O)O)C=[N+](CCCCC(N)C(=O)O)C=C1CCC(N)C(=O)O)C(=O)O[Si](C)(C)C5314.4Semi standard non polar33892256
Allodesmosine,3TMS,isomer #40C[Si](C)(C)NC(CCC(CCCCC(N)C(=O)O)C1=C(CCC(N)C(=O)O[Si](C)(C)C)C=[N+](CCCCC(N)C(=O)O)C=C1CCC(N)C(=O)O[Si](C)(C)C)C(=O)O5314.3Semi standard non polar33892256
Allodesmosine,3TMS,isomer #41C[Si](C)(C)NC(CCCCC(CCC(N)C(=O)O)C1=C(CCC(N)C(=O)O)C=[N+](CCCCC(N)C(=O)O)C=C1CCC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C5314.8Semi standard non polar33892256
Allodesmosine,3TMS,isomer #42C[Si](C)(C)NC(CCC(CCCCC(N)C(=O)O[Si](C)(C)C)C1=C(CCC(N)C(=O)O)C=[N+](CCCCC(N)C(=O)O)C=C1CCC(N)C(=O)O[Si](C)(C)C)C(=O)O5316.6Semi standard non polar33892256
Allodesmosine,3TMS,isomer #43C[Si](C)(C)NC(CCC1=C[N+](CCCCC(N)C(=O)O)=CC(CCC(N)C(=O)O[Si](C)(C)C)=C1C(CCCCC(N)C(=O)O[Si](C)(C)C)CCC(N)C(=O)O)C(=O)O5316.6Semi standard non polar33892256
Allodesmosine,3TMS,isomer #44C[Si](C)(C)NC(CCCC[N+]1=CC(CCC(N)C(=O)O)=C(C(CCCCC(N)C(=O)O[Si](C)(C)C)CCC(N)C(=O)O)C(CCC(N)C(=O)O[Si](C)(C)C)=C1)C(=O)O5324.6Semi standard non polar33892256
Allodesmosine,3TMS,isomer #45C[Si](C)(C)NC(CCC1=C[N+](CCCCC(N)C(=O)O)=CC(CCC(N)C(=O)O)=C1C(CCCCC(N)C(=O)O[Si](C)(C)C)CCC(N)C(=O)O)C(=O)O[Si](C)(C)C5322.7Semi standard non polar33892256
Allodesmosine,3TMS,isomer #46C[Si](C)(C)NC(CCCC[N+]1=CC(CCC(N)C(=O)O)=C(C(CCCCC(N)C(=O)O)CCC(N)C(=O)O)C(CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)=C1)C(=O)O5477.3Semi standard non polar33892256
Allodesmosine,3TMS,isomer #47C[Si](C)(C)NC(CCC1=C[N+](CCCCC(N)C(=O)O)=CC(CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)=C1C(CCCCC(N)C(=O)O)CCC(N)C(=O)O)C(=O)O5469.1Semi standard non polar33892256
Allodesmosine,3TMS,isomer #48C[Si](C)(C)NC(CCCCC(CCC(N)C(=O)O)C1=C(CCC(N)C(=O)O)C=[N+](CCCCC(N)C(=O)O)C=C1CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O5466.7Semi standard non polar33892256
Allodesmosine,3TMS,isomer #49C[Si](C)(C)NC(CCC(CCCCC(N)C(=O)O)C1=C(CCC(N)C(=O)O)C=[N+](CCCCC(N)C(=O)O)C=C1CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O5464.7Semi standard non polar33892256
Allodesmosine,3TMS,isomer #5C[Si](C)(C)NC(CCC1=C[N+](CCCCC(N)C(=O)O)=CC(CCC(N)C(=O)O)=C1C(CCCCC(N)C(=O)O[Si](C)(C)C)CCC(N)C(=O)O[Si](C)(C)C)C(=O)O5314.8Semi standard non polar33892256
Allodesmosine,3TMS,isomer #50C[Si](C)(C)OC(=O)C(CCC1=C[N+](CCCCC(N)C(=O)O)=CC(CCC(N)C(=O)O)=C1C(CCCCC(N)C(=O)O)CCC(N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C5597.4Semi standard non polar33892256
Allodesmosine,3TMS,isomer #51C[Si](C)(C)NC(CCCC[N+]1=CC(CCC(N)C(=O)O[Si](C)(C)C)=C(C(CCCCC(N)C(=O)O)CCC(N)C(=O)O)C(CCC(N[Si](C)(C)C)C(=O)O)=C1)C(=O)O5464.6Semi standard non polar33892256
Allodesmosine,3TMS,isomer #52C[Si](C)(C)NC(CCCCC(CCC(N)C(=O)O)C1=C(CCC(N)C(=O)O)C=[N+](CCCCC(N[Si](C)(C)C)C(=O)O)C=C1CCC(N)C(=O)O[Si](C)(C)C)C(=O)O5465.7Semi standard non polar33892256
Allodesmosine,3TMS,isomer #53C[Si](C)(C)NC(CCCC[N+]1=CC(CCC(N)C(=O)O)=C(C(CCCCC(N)C(=O)O)CCC(N[Si](C)(C)C)C(=O)O)C(CCC(N)C(=O)O[Si](C)(C)C)=C1)C(=O)O5462.4Semi standard non polar33892256
Allodesmosine,3TMS,isomer #54C[Si](C)(C)OC(=O)C(N)CCC1=C[N+](CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC(CCC(N)C(=O)O)=C1C(CCCCC(N)C(=O)O)CCC(N)C(=O)O5557.3Semi standard non polar33892256
Allodesmosine,3TMS,isomer #55C[Si](C)(C)NC(CCCCC(CCC(N)C(=O)O)C1=C(CCC(N)C(=O)O[Si](C)(C)C)C=[N+](CCCCC(N)C(=O)O)C=C1CCC(N[Si](C)(C)C)C(=O)O)C(=O)O5454.4Semi standard non polar33892256
Allodesmosine,3TMS,isomer #56C[Si](C)(C)NC(CCC1=C[N+](CCCCC(N)C(=O)O)=CC(CCC(N)C(=O)O[Si](C)(C)C)=C1C(CCCCC(N)C(=O)O)CCC(N[Si](C)(C)C)C(=O)O)C(=O)O5451.8Semi standard non polar33892256
Allodesmosine,3TMS,isomer #57C[Si](C)(C)OC(=O)C(N)CCC1=C[N+](CCCCC(N)C(=O)O)=CC(CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=C1C(CCCCC(N)C(=O)O)CCC(N)C(=O)O5570.0Semi standard non polar33892256
Allodesmosine,3TMS,isomer #58C[Si](C)(C)NC(CCCCC(CCC(N[Si](C)(C)C)C(=O)O)C1=C(CCC(N)C(=O)O)C=[N+](CCCCC(N)C(=O)O)C=C1CCC(N)C(=O)O[Si](C)(C)C)C(=O)O5452.5Semi standard non polar33892256
Allodesmosine,3TMS,isomer #59C[Si](C)(C)OC(=O)C(N)CCC1=C[N+](CCCCC(N)C(=O)O)=CC(CCC(N)C(=O)O)=C1C(CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CCC(N)C(=O)O5533.0Semi standard non polar33892256
Allodesmosine,3TMS,isomer #6C[Si](C)(C)NC(CCCC[N+]1=CC(CCC(N)C(=O)O)=C(C(CCCCC(N)C(=O)O[Si](C)(C)C)CCC(N)C(=O)O[Si](C)(C)C)C(CCC(N)C(=O)O)=C1)C(=O)O5323.4Semi standard non polar33892256
Allodesmosine,3TMS,isomer #60C[Si](C)(C)OC(=O)C(N)CCC1=C[N+](CCCCC(N)C(=O)O)=CC(CCC(N)C(=O)O)=C1C(CCCCC(N)C(=O)O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C5553.8Semi standard non polar33892256
Allodesmosine,3TMS,isomer #61C[Si](C)(C)NC(CCCCC(CCC(N)C(=O)O)C1=C(CCC(N)C(=O)O)C=[N+](CCCCC(N)C(=O)O[Si](C)(C)C)C=C1CCC(N)C(=O)O)C(=O)O[Si](C)(C)C5317.2Semi standard non polar33892256
Allodesmosine,3TMS,isomer #62C[Si](C)(C)NC(CCC(CCCCC(N)C(=O)O[Si](C)(C)C)C1=C(CCC(N)C(=O)O)C=[N+](CCCCC(N)C(=O)O[Si](C)(C)C)C=C1CCC(N)C(=O)O)C(=O)O5319.7Semi standard non polar33892256
Allodesmosine,3TMS,isomer #63C[Si](C)(C)NC(CCC1=C[N+](CCCCC(N)C(=O)O[Si](C)(C)C)=CC(CCC(N)C(=O)O)=C1C(CCCCC(N)C(=O)O[Si](C)(C)C)CCC(N)C(=O)O)C(=O)O5319.7Semi standard non polar33892256
Allodesmosine,3TMS,isomer #64C[Si](C)(C)NC(CCCC[N+]1=CC(CCC(N)C(=O)O)=C(C(CCCCC(N)C(=O)O[Si](C)(C)C)CCC(N)C(=O)O)C(CCC(N)C(=O)O)=C1)C(=O)O[Si](C)(C)C5327.0Semi standard non polar33892256
Allodesmosine,3TMS,isomer #65C[Si](C)(C)NC(CCC1=C[N+](CCCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)=CC(CCC(N)C(=O)O)=C1C(CCCCC(N)C(=O)O)CCC(N)C(=O)O)C(=O)O5472.1Semi standard non polar33892256
Allodesmosine,3TMS,isomer #66C[Si](C)(C)NC(CCCCC(CCC(N)C(=O)O)C1=C(CCC(N)C(=O)O)C=[N+](CCCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1CCC(N)C(=O)O)C(=O)O5470.9Semi standard non polar33892256
Allodesmosine,3TMS,isomer #67C[Si](C)(C)NC(CCC(CCCCC(N)C(=O)O)C1=C(CCC(N)C(=O)O)C=[N+](CCCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1CCC(N)C(=O)O)C(=O)O5469.3Semi standard non polar33892256
Allodesmosine,3TMS,isomer #68C[Si](C)(C)OC(=O)C(CCCC[N+]1=CC(CCC(N)C(=O)O)=C(C(CCCCC(N)C(=O)O)CCC(N)C(=O)O)C(CCC(N)C(=O)O)=C1)N([Si](C)(C)C)[Si](C)(C)C5580.0Semi standard non polar33892256
Allodesmosine,3TMS,isomer #69C[Si](C)(C)NC(CCC1=C[N+](CCCCC(N)C(=O)O[Si](C)(C)C)=CC(CCC(N[Si](C)(C)C)C(=O)O)=C1C(CCCCC(N)C(=O)O)CCC(N)C(=O)O)C(=O)O5459.3Semi standard non polar33892256
Allodesmosine,3TMS,isomer #7C[Si](C)(C)OC(=O)C(N)CCCC[N+]1=CC(CCC(N)C(=O)O)=C(C(CCCCC(N)C(=O)O)CCC(N)C(=O)O[Si](C)(C)C)C(CCC(N)C(=O)O[Si](C)(C)C)=C15199.3Semi standard non polar33892256
Allodesmosine,3TMS,isomer #70C[Si](C)(C)NC(CCCCC(CCC(N)C(=O)O)C1=C(CCC(N)C(=O)O)C=[N+](CCCCC(N)C(=O)O[Si](C)(C)C)C=C1CCC(N[Si](C)(C)C)C(=O)O)C(=O)O5459.6Semi standard non polar33892256
Allodesmosine,3TMS,isomer #71C[Si](C)(C)NC(CCC1=C[N+](CCCCC(N)C(=O)O[Si](C)(C)C)=CC(CCC(N)C(=O)O)=C1C(CCCCC(N)C(=O)O)CCC(N[Si](C)(C)C)C(=O)O)C(=O)O5456.8Semi standard non polar33892256
Allodesmosine,3TMS,isomer #72C[Si](C)(C)OC(=O)C(N)CCCC[N+]1=CC(CCC(N)C(=O)O)=C(C(CCCCC(N)C(=O)O)CCC(N)C(=O)O)C(CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=C15570.6Semi standard non polar33892256
Allodesmosine,3TMS,isomer #73C[Si](C)(C)NC(CCCCC(CCC(N[Si](C)(C)C)C(=O)O)C1=C(CCC(N)C(=O)O)C=[N+](CCCCC(N)C(=O)O[Si](C)(C)C)C=C1CCC(N)C(=O)O)C(=O)O5457.6Semi standard non polar33892256
Allodesmosine,3TMS,isomer #74C[Si](C)(C)OC(=O)C(N)CCCC[N+]1=CC(CCC(N)C(=O)O)=C(C(CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CCC(N)C(=O)O)C(CCC(N)C(=O)O)=C15534.4Semi standard non polar33892256
Allodesmosine,3TMS,isomer #75C[Si](C)(C)OC(=O)C(N)CCCC[N+]1=CC(CCC(N)C(=O)O)=C(C(CCCCC(N)C(=O)O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(CCC(N)C(=O)O)=C15553.1Semi standard non polar33892256
Allodesmosine,3TMS,isomer #76C[Si](C)(C)NC(CCC(CCCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C1=C(CCC(N)C(=O)O)C=[N+](CCCCC(N)C(=O)O)C=C1CCC(N)C(=O)O)C(=O)O5459.3Semi standard non polar33892256
Allodesmosine,3TMS,isomer #77C[Si](C)(C)NC(CCC1=C[N+](CCCCC(N)C(=O)O)=CC(CCC(N)C(=O)O)=C1C(CCCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)CCC(N)C(=O)O)C(=O)O5462.1Semi standard non polar33892256
Allodesmosine,3TMS,isomer #78C[Si](C)(C)NC(CCCC[N+]1=CC(CCC(N)C(=O)O)=C(C(CCCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)CCC(N)C(=O)O)C(CCC(N)C(=O)O)=C1)C(=O)O5471.0Semi standard non polar33892256
Allodesmosine,3TMS,isomer #79C[Si](C)(C)OC(=O)C(CCCCC(CCC(N)C(=O)O)C1=C(CCC(N)C(=O)O)C=[N+](CCCCC(N)C(=O)O)C=C1CCC(N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C5555.2Semi standard non polar33892256
Allodesmosine,3TMS,isomer #8C[Si](C)(C)OC(=O)C(N)CCC1=C[N+](CCCCC(N)C(=O)O)=CC(CCC(N)C(=O)O[Si](C)(C)C)=C1C(CCCCC(N)C(=O)O)CCC(N)C(=O)O[Si](C)(C)C5200.6Semi standard non polar33892256
Allodesmosine,3TMS,isomer #80C[Si](C)(C)NC(CCC1=C[N+](CCCCC(N)C(=O)O)=CC(CCC(N)C(=O)O)=C1C(CCCCC(N)C(=O)O[Si](C)(C)C)CCC(N[Si](C)(C)C)C(=O)O)C(=O)O5456.6Semi standard non polar33892256
Allodesmosine,3TMS,isomer #81C[Si](C)(C)NC(CCCC[N+]1=CC(CCC(N)C(=O)O)=C(C(CCCCC(N)C(=O)O[Si](C)(C)C)CCC(N[Si](C)(C)C)C(=O)O)C(CCC(N)C(=O)O)=C1)C(=O)O5467.1Semi standard non polar33892256
Allodesmosine,3TMS,isomer #82C[Si](C)(C)OC(=O)C(N)CCCCC(CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C1=C(CCC(N)C(=O)O)C=[N+](CCCCC(N)C(=O)O)C=C1CCC(N)C(=O)O5552.3Semi standard non polar33892256
Allodesmosine,3TMS,isomer #83C[Si](C)(C)NC(CCCC[N+]1=CC(CCC(N)C(=O)O)=C(C(CCCCC(N)C(=O)O[Si](C)(C)C)CCC(N)C(=O)O)C(CCC(N[Si](C)(C)C)C(=O)O)=C1)C(=O)O5468.9Semi standard non polar33892256
Allodesmosine,3TMS,isomer #84C[Si](C)(C)NC(CCC1=C[N+](CCCCC(N)C(=O)O)=CC(CCC(N[Si](C)(C)C)C(=O)O)=C1C(CCCCC(N)C(=O)O[Si](C)(C)C)CCC(N)C(=O)O)C(=O)O5458.4Semi standard non polar33892256
Allodesmosine,3TMS,isomer #85C[Si](C)(C)OC(=O)C(N)CCCCC(CCC(N)C(=O)O)C1=C(CCC(N)C(=O)O)C=[N+](CCCCC(N)C(=O)O)C=C1CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C5570.0Semi standard non polar33892256
Allodesmosine,3TMS,isomer #86C[Si](C)(C)OC(=O)C(N)CCCCC(CCC(N)C(=O)O)C1=C(CCC(N)C(=O)O)C=[N+](CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1CCC(N)C(=O)O5558.8Semi standard non polar33892256
Allodesmosine,3TMS,isomer #87C[Si](C)(C)NC(CCCCC(CCC(N[Si](C)(C)C)C(=O)O)C1=C(CCC(N)C(=O)O)C=[N+](CCCCC(N)C(=O)O)C=C1CCC(N[Si](C)(C)C)C(=O)O)C(=O)O5613.4Semi standard non polar33892256
Allodesmosine,3TMS,isomer #88C[Si](C)(C)NC(CCCCC(CCC(N[Si](C)(C)C)C(=O)O)C1=C(CCC(N)C(=O)O)C=[N+](CCCCC(N[Si](C)(C)C)C(=O)O)C=C1CCC(N)C(=O)O)C(=O)O5619.0Semi standard non polar33892256
Allodesmosine,3TMS,isomer #89C[Si](C)(C)NC(CCC(CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C1=C(CCC(N)C(=O)O)C=[N+](CCCCC(N)C(=O)O)C=C1CCC(N)C(=O)O)C(=O)O5681.0Semi standard non polar33892256
Allodesmosine,3TMS,isomer #9C[Si](C)(C)NC(CCC1=C[N+](CCCCC(N)C(=O)O)=CC(CCC(N)C(=O)O)=C1C(CCCCC(N)C(=O)O)CCC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C5318.7Semi standard non polar33892256
Allodesmosine,3TMS,isomer #90C[Si](C)(C)NC(CCCCC(CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C1=C(CCC(N)C(=O)O)C=[N+](CCCCC(N)C(=O)O)C=C1CCC(N)C(=O)O)C(=O)O5700.7Semi standard non polar33892256
Allodesmosine,3TMS,isomer #91C[Si](C)(C)NC(CCCCC(CCC(N)C(=O)O)C1=C(CCC(N[Si](C)(C)C)C(=O)O)C=[N+](CCCCC(N)C(=O)O)C=C1CCC(N[Si](C)(C)C)C(=O)O)C(=O)O5619.9Semi standard non polar33892256
Allodesmosine,3TMS,isomer #92C[Si](C)(C)NC(CCCCC(CCC(N)C(=O)O)C1=C(CCC(N)C(=O)O)C=[N+](CCCCC(N[Si](C)(C)C)C(=O)O)C=C1CCC(N[Si](C)(C)C)C(=O)O)C(=O)O5623.4Semi standard non polar33892256
Allodesmosine,3TMS,isomer #93C[Si](C)(C)NC(CCC1=C[N+](CCCCC(N)C(=O)O)=CC(CCC(N)C(=O)O)=C1C(CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CCC(N)C(=O)O)C(=O)O5688.1Semi standard non polar33892256
Allodesmosine,3TMS,isomer #94C[Si](C)(C)NC(CCCCC(CCC(N)C(=O)O)C1=C(CCC(N)C(=O)O)C=[N+](CCCCC(N)C(=O)O)C=C1CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O5718.4Semi standard non polar33892256
Allodesmosine,3TMS,isomer #95C[Si](C)(C)NC(CCCC[N+]1=CC(CCC(N)C(=O)O)=C(C(CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CCC(N)C(=O)O)C(CCC(N)C(=O)O)=C1)C(=O)O5689.1Semi standard non polar33892256
Allodesmosine,3TMS,isomer #96C[Si](C)(C)NC(CCCCC(CCC(N)C(=O)O)C1=C(CCC(N)C(=O)O)C=[N+](CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1CCC(N)C(=O)O)C(=O)O5704.2Semi standard non polar33892256
Allodesmosine,3TMS,isomer #97C[Si](C)(C)NC(CCCC[N+]1=CC(CCC(N)C(=O)O)=C(C(CCCCC(N)C(=O)O)CCC(N[Si](C)(C)C)C(=O)O)C(CCC(N[Si](C)(C)C)C(=O)O)=C1)C(=O)O5625.8Semi standard non polar33892256
Allodesmosine,3TMS,isomer #98C[Si](C)(C)NC(CCC1=C[N+](CCCCC(N)C(=O)O)=CC(CCC(N[Si](C)(C)C)C(=O)O)=C1C(CCCCC(N)C(=O)O)CCC(N[Si](C)(C)C)C(=O)O)C(=O)O5622.0Semi standard non polar33892256
Allodesmosine,3TMS,isomer #99C[Si](C)(C)NC(CCC(CCCCC(N)C(=O)O)C1=C(CCC(N)C(=O)O)C=[N+](CCCCC(N)C(=O)O)C=C1CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O5721.2Semi standard non polar33892256
Allodesmosine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC(CCCCC(N)C(=O)O)C1=C(CCC(N)C(=O)O)C=[N+](CCCCC(N)C(=O)O)C=C1CCC(N)C(=O)O5872.7Semi standard non polar33892256
Allodesmosine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC1=C[N+](CCCCC(N)C(=O)O)=CC(CCC(N)C(=O)O)=C1C(CCCCC(N)C(=O)O)CCC(N)C(=O)O5867.5Semi standard non polar33892256
Allodesmosine,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(N)CCCC[N+]1=CC(CCC(N)C(=O)O)=C(C(CCCCC(N)C(=O)O)CCC(N)C(=O)O)C(CCC(N)C(=O)O)=C15871.4Semi standard non polar33892256
Allodesmosine,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(N)CCCCC(CCC(N)C(=O)O)C1=C(CCC(N)C(=O)O)C=[N+](CCCCC(N)C(=O)O)C=C1CCC(N)C(=O)O5871.2Semi standard non polar33892256
Allodesmosine,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC(CCCCC(CCC(N)C(=O)O)C1=C(CCC(N)C(=O)O)C=[N+](CCCCC(N)C(=O)O)C=C1CCC(N)C(=O)O)C(=O)O5993.8Semi standard non polar33892256
Allodesmosine,1TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC(CCC(CCCCC(N)C(=O)O)C1=C(CCC(N)C(=O)O)C=[N+](CCCCC(N)C(=O)O)C=C1CCC(N)C(=O)O)C(=O)O5990.6Semi standard non polar33892256
Allodesmosine,1TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC(CCC1=C[N+](CCCCC(N)C(=O)O)=CC(CCC(N)C(=O)O)=C1C(CCCCC(N)C(=O)O)CCC(N)C(=O)O)C(=O)O6000.3Semi standard non polar33892256
Allodesmosine,1TBDMS,isomer #8CC(C)(C)[Si](C)(C)NC(CCCC[N+]1=CC(CCC(N)C(=O)O)=C(C(CCCCC(N)C(=O)O)CCC(N)C(=O)O)C(CCC(N)C(=O)O)=C1)C(=O)O5997.4Semi standard non polar33892256
Allodesmosine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(N)CCCCC(CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C1=C(CCC(N)C(=O)O)C=[N+](CCCCC(N)C(=O)O)C=C1CCC(N)C(=O)O5864.8Semi standard non polar33892256
Allodesmosine,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(=O)C(N)CCCCC(CCC(N)C(=O)O)C1=C(CCC(N)C(=O)O)C=[N+](CCCCC(N)C(=O)O)C=C1CCC(N)C(=O)O[Si](C)(C)C(C)(C)C5859.3Semi standard non polar33892256
Allodesmosine,2TBDMS,isomer #11CC(C)(C)[Si](C)(C)NC(CCC1=C[N+](CCCCC(N)C(=O)O)=CC(CCC(N)C(=O)O)=C1C(CCCCC(N)C(=O)O)CCC(N)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C5999.2Semi standard non polar33892256
Allodesmosine,2TBDMS,isomer #12CC(C)(C)[Si](C)(C)NC(CCCC[N+]1=CC(CCC(N)C(=O)O)=C(C(CCCCC(N)C(=O)O)CCC(N)C(=O)O)C(CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)=C1)C(=O)O5969.2Semi standard non polar33892256
Allodesmosine,2TBDMS,isomer #13CC(C)(C)[Si](C)(C)NC(CCC1=C[N+](CCCCC(N)C(=O)O)=CC(CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)=C1C(CCCCC(N)C(=O)O)CCC(N)C(=O)O)C(=O)O5970.5Semi standard non polar33892256
Allodesmosine,2TBDMS,isomer #14CC(C)(C)[Si](C)(C)NC(CCCCC(CCC(N)C(=O)O)C1=C(CCC(N)C(=O)O)C=[N+](CCCCC(N)C(=O)O)C=C1CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O5960.2Semi standard non polar33892256
Allodesmosine,2TBDMS,isomer #15CC(C)(C)[Si](C)(C)NC(CCC(CCCCC(N)C(=O)O)C1=C(CCC(N)C(=O)O)C=[N+](CCCCC(N)C(=O)O)C=C1CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O5963.0Semi standard non polar33892256
Allodesmosine,2TBDMS,isomer #16CC(C)(C)[Si](C)(C)OC(=O)C(N)CCCCC(CCC(N)C(=O)O)C1=C(CCC(N)C(=O)O)C=[N+](CCCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C=C1CCC(N)C(=O)O5862.2Semi standard non polar33892256
Allodesmosine,2TBDMS,isomer #17CC(C)(C)[Si](C)(C)NC(CCCC[N+]1=CC(CCC(N)C(=O)O)=C(C(CCCCC(N)C(=O)O)CCC(N)C(=O)O)C(CCC(N)C(=O)O)=C1)C(=O)O[Si](C)(C)C(C)(C)C5998.6Semi standard non polar33892256
Allodesmosine,2TBDMS,isomer #18CC(C)(C)[Si](C)(C)NC(CCC1=C[N+](CCCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)=CC(CCC(N)C(=O)O)=C1C(CCCCC(N)C(=O)O)CCC(N)C(=O)O)C(=O)O5975.1Semi standard non polar33892256
Allodesmosine,2TBDMS,isomer #19CC(C)(C)[Si](C)(C)NC(CCCCC(CCC(N)C(=O)O)C1=C(CCC(N)C(=O)O)C=[N+](CCCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C=C1CCC(N)C(=O)O)C(=O)O5964.4Semi standard non polar33892256
Allodesmosine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC1=C[N+](CCCCC(N)C(=O)O)=CC(CCC(N)C(=O)O)=C1C(CCCCC(N)C(=O)O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C5861.8Semi standard non polar33892256
Allodesmosine,2TBDMS,isomer #20CC(C)(C)[Si](C)(C)NC(CCC(CCCCC(N)C(=O)O)C1=C(CCC(N)C(=O)O)C=[N+](CCCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C=C1CCC(N)C(=O)O)C(=O)O5966.4Semi standard non polar33892256
Allodesmosine,2TBDMS,isomer #21CC(C)(C)[Si](C)(C)NC(CCCCC(CCC(N)C(=O)O)C1=C(CCC(N)C(=O)O)C=[N+](CCCCC(N)C(=O)O)C=C1CCC(N)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C5990.1Semi standard non polar33892256
Allodesmosine,2TBDMS,isomer #22CC(C)(C)[Si](C)(C)NC(CCC(CCCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C1=C(CCC(N)C(=O)O)C=[N+](CCCCC(N)C(=O)O)C=C1CCC(N)C(=O)O)C(=O)O5966.2Semi standard non polar33892256
Allodesmosine,2TBDMS,isomer #23CC(C)(C)[Si](C)(C)NC(CCC1=C[N+](CCCCC(N)C(=O)O)=CC(CCC(N)C(=O)O)=C1C(CCCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)CCC(N)C(=O)O)C(=O)O5974.8Semi standard non polar33892256
Allodesmosine,2TBDMS,isomer #24CC(C)(C)[Si](C)(C)NC(CCCC[N+]1=CC(CCC(N)C(=O)O)=C(C(CCCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)CCC(N)C(=O)O)C(CCC(N)C(=O)O)=C1)C(=O)O5973.2Semi standard non polar33892256
Allodesmosine,2TBDMS,isomer #25CC(C)(C)[Si](C)(C)NC(CCCCC(CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)C1=C(CCC(N)C(=O)O)C=[N+](CCCCC(N)C(=O)O)C=C1CCC(N)C(=O)O)C(=O)O6073.7Semi standard non polar33892256
Allodesmosine,2TBDMS,isomer #26CC(C)(C)[Si](C)(C)NC(CCCCC(CCC(N)C(=O)O)C1=C(CCC(N)C(=O)O)C=[N+](CCCCC(N)C(=O)O)C=C1CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O6085.9Semi standard non polar33892256
Allodesmosine,2TBDMS,isomer #27CC(C)(C)[Si](C)(C)NC(CCCCC(CCC(N)C(=O)O)C1=C(CCC(N)C(=O)O)C=[N+](CCCCC(N[Si](C)(C)C(C)(C)C)C(=O)O)C=C1CCC(N)C(=O)O)C(=O)O6081.9Semi standard non polar33892256
Allodesmosine,2TBDMS,isomer #28CC(C)(C)[Si](C)(C)N(C(CCCCC(CCC(N)C(=O)O)C1=C(CCC(N)C(=O)O)C=[N+](CCCCC(N)C(=O)O)C=C1CCC(N)C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C6172.0Semi standard non polar33892256
Allodesmosine,2TBDMS,isomer #29CC(C)(C)[Si](C)(C)NC(CCC1=C[N+](CCCCC(N)C(=O)O)=CC(CCC(N)C(=O)O)=C1C(CCCCC(N)C(=O)O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O6088.0Semi standard non polar33892256
Allodesmosine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(N)CCCC[N+]1=CC(CCC(N)C(=O)O)=C(C(CCCCC(N)C(=O)O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(CCC(N)C(=O)O)=C15865.3Semi standard non polar33892256
Allodesmosine,2TBDMS,isomer #30CC(C)(C)[Si](C)(C)NC(CCCC[N+]1=CC(CCC(N)C(=O)O)=C(C(CCCCC(N)C(=O)O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)C(CCC(N)C(=O)O)=C1)C(=O)O6084.8Semi standard non polar33892256
Allodesmosine,2TBDMS,isomer #31CC(C)(C)[Si](C)(C)N(C(CCC(CCCCC(N)C(=O)O)C1=C(CCC(N)C(=O)O)C=[N+](CCCCC(N)C(=O)O)C=C1CCC(N)C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C6193.7Semi standard non polar33892256
Allodesmosine,2TBDMS,isomer #32CC(C)(C)[Si](C)(C)NC(CCCC[N+]1=CC(CCC(N)C(=O)O)=C(C(CCCCC(N)C(=O)O)CCC(N)C(=O)O)C(CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)=C1)C(=O)O6096.2Semi standard non polar33892256
Allodesmosine,2TBDMS,isomer #33CC(C)(C)[Si](C)(C)NC(CCC1=C[N+](CCCCC(N)C(=O)O)=CC(CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)=C1C(CCCCC(N)C(=O)O)CCC(N)C(=O)O)C(=O)O6100.3Semi standard non polar33892256
Allodesmosine,2TBDMS,isomer #34CC(C)(C)[Si](C)(C)N(C(CCC1=C[N+](CCCCC(N)C(=O)O)=CC(CCC(N)C(=O)O)=C1C(CCCCC(N)C(=O)O)CCC(N)C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C6208.7Semi standard non polar33892256
Allodesmosine,2TBDMS,isomer #35CC(C)(C)[Si](C)(C)N(C(CCCC[N+]1=CC(CCC(N)C(=O)O)=C(C(CCCCC(N)C(=O)O)CCC(N)C(=O)O)C(CCC(N)C(=O)O)=C1)C(=O)O)[Si](C)(C)C(C)(C)C6192.9Semi standard non polar33892256
Allodesmosine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(CCC(CCCCC(N)C(=O)O)C1=C(CCC(N)C(=O)O)C=[N+](CCCCC(N)C(=O)O)C=C1CCC(N)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C5989.0Semi standard non polar33892256
Allodesmosine,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC(CCCCC(CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C1=C(CCC(N)C(=O)O)C=[N+](CCCCC(N)C(=O)O)C=C1CCC(N)C(=O)O)C(=O)O5965.9Semi standard non polar33892256
Allodesmosine,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC(CCC1=C[N+](CCCCC(N)C(=O)O)=CC(CCC(N)C(=O)O)=C1C(CCCCC(N)C(=O)O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O5976.6Semi standard non polar33892256
Allodesmosine,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC(CCCC[N+]1=CC(CCC(N)C(=O)O)=C(C(CCCCC(N)C(=O)O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(CCC(N)C(=O)O)=C1)C(=O)O5974.4Semi standard non polar33892256
Allodesmosine,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=O)C(N)CCCC[N+]1=CC(CCC(N)C(=O)O)=C(C(CCCCC(N)C(=O)O)CCC(N)C(=O)O)C(CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)=C15859.6Semi standard non polar33892256
Allodesmosine,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC1=C[N+](CCCCC(N)C(=O)O)=CC(CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)=C1C(CCCCC(N)C(=O)O)CCC(N)C(=O)O5857.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Allodesmosine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-0000189000-d334f14ad9ddc9650d2b2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Allodesmosine GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Allodesmosine GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Allodesmosine GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Allodesmosine GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Allodesmosine GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Allodesmosine GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Allodesmosine GC-MS (TMS_1_7) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Allodesmosine GC-MS (TMS_1_8) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Allodesmosine GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Allodesmosine GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Allodesmosine GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Allodesmosine GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Allodesmosine GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Allodesmosine GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Allodesmosine GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Allodesmosine GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Allodesmosine GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Allodesmosine GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Allodesmosine GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Allodesmosine GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Allodesmosine GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Allodesmosine GC-MS (TMS_2_14) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Allodesmosine GC-MS (TMS_2_15) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Allodesmosine GC-MS (TMS_2_16) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allodesmosine 10V, Positive-QTOFsplash10-0aou-0000097000-a2ff040ed0a9580759892017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allodesmosine 20V, Positive-QTOFsplash10-014i-0000091000-4b5462ffe3c4a6bdd3cb2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allodesmosine 40V, Positive-QTOFsplash10-014i-0000090000-55abb2b041d2d05279a62017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allodesmosine 10V, Positive-QTOFsplash10-0c0c-0000079000-c338e3099b82220831762021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allodesmosine 20V, Positive-QTOFsplash10-0006-0100091000-4da67a717c3548499b3b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allodesmosine 40V, Positive-QTOFsplash10-001i-4300190000-850bb2d302cf185152be2021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB020506
KNApSAcK IDNot Available
Chemspider ID35031954
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound101601848
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .