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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:10:36 UTC

Update Date

2022-03-07 02:53:42 UTC

HMDB ID

HMDB0033442

Secondary Accession Numbers

HMDB33442

Metabolite Identification

Common Name

Mytilin B

Description

Mytilin B, also known as mycosporin-THR or porphyra 334, 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 Mytilin B.

Structure

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

HMDB0033442
     RDKit          3D
Mytilin B
 46 46  0  0  0  0  0  0  0  0999 V2000
   -0.8053   -1.9571   -2.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6573   -1.5724   -0.9241 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0315   -0.4041   -0.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3764   -0.4302   -0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0783   -1.6612   -0.8354 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4913   -1.8094   -0.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0317   -1.6481    0.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3146   -1.4751    1.5180 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4239   -1.6864    0.7192 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0748    0.8439   -0.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383    1.8841    0.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7810    1.4949    1.5466 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9702    3.1949    0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4107    3.5399   -0.9580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0227    2.1097   -0.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7408    0.7976   -0.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9694    0.6939   -0.1480 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7273   -0.4891    0.0060 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3606   -1.3285    1.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4742   -1.0351    2.0146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0486   -2.5176    1.3542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1054    0.0763    0.4715 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8782    0.7733    1.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9645   -0.9804    0.6597 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1327   -2.1086   -2.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3592   -1.1745   -2.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4013   -2.8959   -2.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4931   -2.5120   -0.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0049   -1.1129   -1.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7654   -2.8563   -1.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9231   -2.5805    0.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0395    0.7705    0.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3045    1.2891   -1.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4484    1.5694    2.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8241    3.1578    1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2418    3.9839    0.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6260    4.5162   -0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6065    2.9488   -0.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2679    2.2105   -1.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0329   -1.0400   -0.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1241   -3.2380    0.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4606    0.8027   -0.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1239    0.1195    2.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4419    1.7421    1.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7985    1.0641    1.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1910   -1.0694    1.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 11 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  1  0
 22 23  1  0
 22 24  1  0
 16  3  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 18 40  1  6
 21 41  1  0
 22 42  1  6
 23 43  1  0
 23 44  1  0
 23 45  1  0
 24 46  1  0
M  END


  Mrv1652305161822162D          

 25 25  0  0  0  0            999 V2000
   -0.3082    1.2250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3082    2.8750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4062    2.4625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1207    2.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4062    1.6375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1207    2.0500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1207    0.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8352   -0.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4148    0.7947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1444    1.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8352    1.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4062   -0.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3082    0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0227   -0.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3082   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0227   -0.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4352   -1.5520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8196   -0.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2321    0.0905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4062   -0.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1207   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1207   -2.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8352   -3.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8352   -2.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5497   -2.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5 10  1  0  0  0  0
  1 13  2  0  0  0  0
 12  7  1  0  0  0  0
  5  3  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  1  0  0  0
  5  6  1  1  0  0  0
  7  8  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  2  0  0  0  0
 20 12  2  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 16 15  1  0  0  0  0
 15 20  1  0  0  0  0
 16 18  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
 24 23  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033442

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](\N=C1\CC(O)(CO)CC(NCC(O)=O)=C1OC)([C@H](C)O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H22N2O8/c1-7(18)11(13(21)22)16-9-4-14(23,6-17)3-8(12(9)24-2)15-5-10(19)20/h7,11,15,17-18,23H,3-6H2,1-2H3,(H,19,20)(H,21,22)/b16-9-/t7-,11+,14?/m0/s1

> <INCHI_KEY>
VIZAVBQHHMQOQF-KKUJBODISA-N

> <FORMULA>
C14H22N2O8

> <MOLECULAR_WEIGHT>
346.336

> <EXACT_MASS>
346.137615676

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
33.50976044684868

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S)-2-{[(1Z)-3-[(carboxymethyl)amino]-5-hydroxy-5-(hydroxymethyl)-2-methoxycyclohex-2-en-1-ylidene]amino}-3-hydroxybutanoic acid

> <ALOGPS_LOGP>
-1.33

> <JCHEM_LOGP>
-3.692494370907386

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.241400912834628

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9090043852309813

> <JCHEM_PKA_STRONGEST_BASIC>
3.6584713178658617

> <JCHEM_POLAR_SURFACE_AREA>
168.91

> <JCHEM_REFRACTIVITY>
81.77089999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
porphyra-334

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033442
     RDKit          3D
Mytilin B
 46 46  0  0  0  0  0  0  0  0999 V2000
   -0.8053   -1.9571   -2.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6573   -1.5724   -0.9241 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0315   -0.4041   -0.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3764   -0.4302   -0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0783   -1.6612   -0.8354 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4913   -1.8094   -0.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0317   -1.6481    0.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3146   -1.4751    1.5180 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4239   -1.6864    0.7192 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0748    0.8439   -0.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383    1.8841    0.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7810    1.4949    1.5466 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9702    3.1949    0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4107    3.5399   -0.9580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0227    2.1097   -0.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7408    0.7976   -0.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9694    0.6939   -0.1480 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7273   -0.4891    0.0060 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3606   -1.3285    1.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4742   -1.0351    2.0146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0486   -2.5176    1.3542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1054    0.0763    0.4715 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8782    0.7733    1.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9645   -0.9804    0.6597 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1327   -2.1086   -2.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3592   -1.1745   -2.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4013   -2.8959   -2.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4931   -2.5120   -0.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0049   -1.1129   -1.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7654   -2.8563   -1.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9231   -2.5805    0.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0395    0.7705    0.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3045    1.2891   -1.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4484    1.5694    2.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8241    3.1578    1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2418    3.9839    0.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6260    4.5162   -0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6065    2.9488   -0.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2679    2.2105   -1.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0329   -1.0400   -0.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1241   -3.2380    0.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4606    0.8027   -0.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1239    0.1195    2.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4419    1.7421    1.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7985    1.0641    1.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1910   -1.0694    1.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 11 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  1  0
 22 23  1  0
 22 24  1  0
 16  3  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 18 40  1  6
 21 41  1  0
 22 42  1  6
 23 43  1  0
 23 44  1  0
 23 45  1  0
 24 46  1  0
M  END

HEADER    PROTEIN                                 16-MAY-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAY-18         0                                  
HETATM    1  N   UNK     0      -0.575   2.287   0.000  0.00  0.00           N+0
HETATM    2  O   UNK     0      -0.575   5.367   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.758   4.597   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.092   5.367   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.758   3.057   0.000  0.00  0.00           C+0
HETATM    6  H   UNK     0       2.092   3.827   0.000  0.00  0.00           H+0
HETATM    7  O   UNK     0       2.092   0.747   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.426  -0.023   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.641   1.483   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.136   2.552   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.426   3.057   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.758  -0.023   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.575   0.747   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.909  -0.023   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.575  -2.333   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.909  -1.563   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.679  -2.897   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.397  -1.165   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.167   0.169   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.758  -1.563   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       2.092  -2.333   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       2.092  -3.873   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.426  -6.183   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.426  -4.643   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.759  -3.873   0.000  0.00  0.00           O+0
CONECT    1    5   13                                                       
CONECT    2    3                                                            
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5    1   10    3    6                                             
CONECT    6    5                                                            
CONECT    7   12    8                                                       
CONECT    8    7                                                            
CONECT    9   10                                                            
CONECT   10    5    9   11                                                  
CONECT   11   10                                                            
CONECT   12    7   20   13                                                  
CONECT   13    1   12   14                                                  
CONECT   14   13   16                                                       
CONECT   15   16   20                                                       
CONECT   16   14   15   18   17                                             
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18                                                            
CONECT   20   12   15   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   24                                                       
CONECT   23   24                                                            
CONECT   24   22   23   25                                                  
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   50    0
END

COMPND    HMDB0033442
HETATM    1  C1  UNL     1      -0.805  -1.957  -2.300  1.00  0.00           C  
HETATM    2  O1  UNL     1      -0.657  -1.572  -0.924  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.032  -0.404  -0.661  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.376  -0.430  -0.617  1.00  0.00           C  
HETATM    5  N1  UNL     1       2.078  -1.661  -0.835  1.00  0.00           N  
HETATM    6  C4  UNL     1       3.491  -1.809  -0.854  1.00  0.00           C  
HETATM    7  C5  UNL     1       4.032  -1.648   0.513  1.00  0.00           C  
HETATM    8  O2  UNL     1       3.315  -1.475   1.518  1.00  0.00           O  
HETATM    9  O3  UNL     1       5.424  -1.686   0.719  1.00  0.00           O  
HETATM   10  C6  UNL     1       2.075   0.844  -0.389  1.00  0.00           C  
HETATM   11  C7  UNL     1       1.238   1.884   0.308  1.00  0.00           C  
HETATM   12  O4  UNL     1       0.781   1.495   1.547  1.00  0.00           O  
HETATM   13  C8  UNL     1       1.970   3.195   0.330  1.00  0.00           C  
HETATM   14  O5  UNL     1       2.411   3.540  -0.958  1.00  0.00           O  
HETATM   15  C9  UNL     1      -0.023   2.110  -0.557  1.00  0.00           C  
HETATM   16  C10 UNL     1      -0.741   0.798  -0.443  1.00  0.00           C  
HETATM   17  N2  UNL     1      -1.969   0.694  -0.148  1.00  0.00           N  
HETATM   18  C11 UNL     1      -2.727  -0.489   0.006  1.00  0.00           C  
HETATM   19  C12 UNL     1      -2.361  -1.329   1.178  1.00  0.00           C  
HETATM   20  O6  UNL     1      -1.474  -1.035   2.015  1.00  0.00           O  
HETATM   21  O7  UNL     1      -3.049  -2.518   1.354  1.00  0.00           O  
HETATM   22  C13 UNL     1      -4.105   0.076   0.471  1.00  0.00           C  
HETATM   23  C14 UNL     1      -3.878   0.773   1.793  1.00  0.00           C  
HETATM   24  O8  UNL     1      -4.964  -0.980   0.660  1.00  0.00           O  
HETATM   25  H1  UNL     1       0.133  -2.109  -2.829  1.00  0.00           H  
HETATM   26  H2  UNL     1      -1.359  -1.175  -2.871  1.00  0.00           H  
HETATM   27  H3  UNL     1      -1.401  -2.896  -2.390  1.00  0.00           H  
HETATM   28  H4  UNL     1       1.493  -2.512  -0.979  1.00  0.00           H  
HETATM   29  H5  UNL     1       4.005  -1.113  -1.552  1.00  0.00           H  
HETATM   30  H6  UNL     1       3.765  -2.856  -1.179  1.00  0.00           H  
HETATM   31  H7  UNL     1       5.923  -2.580   0.614  1.00  0.00           H  
HETATM   32  H8  UNL     1       3.040   0.770   0.113  1.00  0.00           H  
HETATM   33  H9  UNL     1       2.304   1.289  -1.408  1.00  0.00           H  
HETATM   34  H10 UNL     1       1.448   1.569   2.281  1.00  0.00           H  
HETATM   35  H11 UNL     1       2.824   3.158   1.041  1.00  0.00           H  
HETATM   36  H12 UNL     1       1.242   3.984   0.615  1.00  0.00           H  
HETATM   37  H13 UNL     1       2.626   4.516  -0.910  1.00  0.00           H  
HETATM   38  H14 UNL     1      -0.606   2.949  -0.161  1.00  0.00           H  
HETATM   39  H15 UNL     1       0.268   2.210  -1.622  1.00  0.00           H  
HETATM   40  H16 UNL     1      -3.033  -1.040  -0.876  1.00  0.00           H  
HETATM   41  H17 UNL     1      -3.124  -3.238   0.652  1.00  0.00           H  
HETATM   42  H18 UNL     1      -4.461   0.803  -0.290  1.00  0.00           H  
HETATM   43  H19 UNL     1      -4.124   0.120   2.654  1.00  0.00           H  
HETATM   44  H20 UNL     1      -4.442   1.742   1.840  1.00  0.00           H  
HETATM   45  H21 UNL     1      -2.799   1.064   1.928  1.00  0.00           H  
HETATM   46  H22 UNL     1      -5.191  -1.069   1.603  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3
CONECT    3    4    4   16
CONECT    4    5   10
CONECT    5    6   28
CONECT    6    7   29   30
CONECT    7    8    8    9
CONECT    9   31
CONECT   10   11   32   33
CONECT   11   12   13   15
CONECT   12   34
CONECT   13   14   35   36
CONECT   14   37
CONECT   15   16   38   39
CONECT   16   17   17
CONECT   17   18
CONECT   18   19   22   40
CONECT   19   20   20   21
CONECT   21   41
CONECT   22   23   24   42
CONECT   23   43   44   45
CONECT   24   46
END

HMDB0033442
     RDKit          3D
Mytilin B
 46 46  0  0  0  0  0  0  0  0999 V2000
   -0.8053   -1.9571   -2.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6573   -1.5724   -0.9241 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0315   -0.4041   -0.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3764   -0.4302   -0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0783   -1.6612   -0.8354 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4913   -1.8094   -0.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0317   -1.6481    0.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3146   -1.4751    1.5180 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4239   -1.6864    0.7192 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0748    0.8439   -0.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383    1.8841    0.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7810    1.4949    1.5466 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9702    3.1949    0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4107    3.5399   -0.9580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0227    2.1097   -0.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7408    0.7976   -0.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9694    0.6939   -0.1480 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7273   -0.4891    0.0060 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3606   -1.3285    1.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4742   -1.0351    2.0146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0486   -2.5176    1.3542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1054    0.0763    0.4715 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8782    0.7733    1.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9645   -0.9804    0.6597 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1327   -2.1086   -2.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3592   -1.1745   -2.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4013   -2.8959   -2.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4931   -2.5120   -0.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0049   -1.1129   -1.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7654   -2.8563   -1.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9231   -2.5805    0.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0395    0.7705    0.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3045    1.2891   -1.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4484    1.5694    2.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8241    3.1578    1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2418    3.9839    0.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6260    4.5162   -0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6065    2.9488   -0.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2679    2.2105   -1.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0329   -1.0400   -0.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1241   -3.2380    0.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4606    0.8027   -0.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1239    0.1195    2.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4419    1.7421    1.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7985    1.0641    1.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1910   -1.0694    1.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 11 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  1  0
 22 23  1  0
 22 24  1  0
 16  3  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 18 40  1  6
 21 41  1  0
 22 42  1  6
 23 43  1  0
 23 44  1  0
 23 45  1  0
 24 46  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Mycosporin-THR	HMDB
Porphyra 334	HMDB

Chemical Formula

C₁₄H₂₂N₂O₈

Average Molecular Weight

346.336

Monoisotopic Molecular Weight

346.137615676

IUPAC Name

(2R,3S)-2-{[(1Z)-3-[(carboxymethyl)amino]-5-hydroxy-5-(hydroxymethyl)-2-methoxycyclohex-2-en-1-ylidene]amino}-3-hydroxybutanoic acid

Traditional Name

porphyra-334

CAS Registry Number

70579-26-9

SMILES

[H][C@@](\N=C1\CC(O)(CO)CC(NCC(O)=O)=C1OC)([C@H](C)O)C(O)=O

InChI Identifier

InChI=1S/C14H22N2O8/c1-7(18)11(13(21)22)16-9-4-14(23,6-17)3-8(12(9)24-2)15-5-10(19)20/h7,11,15,17-18,23H,3-6H2,1-2H3,(H,19,20)(H,21,22)/b16-9-/t7-,11+,14?/m0/s1

InChI Key

VIZAVBQHHMQOQF-KKUJBODISA-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
Beta-hydroxy acid
Short-chain hydroxy acid
Dicarboxylic acid or derivatives
Hydroxy acid
Azomethine
Tertiary alcohol
Secondary ketimine
Amino acid
Ketimine
Secondary alcohol
Carboxylic acid
Secondary aliphatic amine
Enamine
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Secondary amine
Imine
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Alcohol
Carbonyl group
Amine
Organonitrogen compound
Organooxygen compound
Primary alcohol
Organic oxygen compound
Organopnictogen compound
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

mycosporine-like amino acid (CHEBI:35671 )
ketimine (CHEBI:35671 )

Ontology

Not Available

Exogenous (HMDB: HMDB0033442)

Food

Aquatic origin

Mollusk

Mollusks (FooDB: FOOD00868)

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	3.94 g/L	ALOGPS
logP	-1.3	ALOGPS
logP	-3.7	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	2.91	ChemAxon
pKa (Strongest Basic)	3.66	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	168.91 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	81.77 m³·mol⁻¹	ChemAxon
Polarizability	33.51 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	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
DeepCCS	[M+H]+	176.65	30932474
DeepCCS	[M-H]-	174.292	30932474
DeepCCS	[M-2H]-	208.434	30932474
DeepCCS	[M+Na]+	183.638	30932474
AllCCS	[M+H]+	177.1	32859911
AllCCS	[M+H-H2O]+	174.4	32859911
AllCCS	[M+NH4]+	179.5	32859911
AllCCS	[M+Na]+	180.2	32859911
AllCCS	[M-H]-	179.1	32859911
AllCCS	[M+Na-2H]-	179.1	32859911
AllCCS	[M+HCOO]-	179.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	1.69 minutes	32390414
Predicted by Siyang on May 30, 2022	10.8205 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	8.19 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	405.3 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	599.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	220.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	49.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	159.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	51.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	273.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	266.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	821.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	597.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	67.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	891.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	190.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	226.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	500.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	326.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	461.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Mytilin B	[H][C@@](\N=C1\CC(O)(CO)CC(NCC(O)=O)=C1OC)([C@H](C)O)C(O)=O	4267.1	Standard polar	33892256
Mytilin B	[H][C@@](\N=C1\CC(O)(CO)CC(NCC(O)=O)=C1OC)([C@H](C)O)C(O)=O	2114.5	Standard non polar	33892256
Mytilin B	[H][C@@](\N=C1\CC(O)(CO)CC(NCC(O)=O)=C1OC)([C@H](C)O)C(O)=O	2950.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Mytilin B,1TMS,isomer #1	COC1=C(NCC(=O)O)CC(CO)(O[Si](C)(C)C)C/C1=N/[C@@H](C(=O)O)[C@H](C)O	2796.7	Semi standard non polar	33892256
Mytilin B,1TMS,isomer #2	COC1=C(NCC(=O)O)CC(O)(CO[Si](C)(C)C)C/C1=N/[C@@H](C(=O)O)[C@H](C)O	2758.8	Semi standard non polar	33892256
Mytilin B,1TMS,isomer #3	COC1=C(NCC(=O)O[Si](C)(C)C)CC(O)(CO)C/C1=N/[C@@H](C(=O)O)[C@H](C)O	2737.8	Semi standard non polar	33892256
Mytilin B,1TMS,isomer #4	COC1=C(NCC(=O)O)CC(O)(CO)C/C1=N/[C@@H](C(=O)O)[C@H](C)O[Si](C)(C)C	2769.2	Semi standard non polar	33892256
Mytilin B,1TMS,isomer #5	COC1=C(NCC(=O)O)CC(O)(CO)C/C1=N/[C@@H](C(=O)O[Si](C)(C)C)[C@H](C)O	2738.3	Semi standard non polar	33892256
Mytilin B,1TMS,isomer #6	COC1=C(N(CC(=O)O)[Si](C)(C)C)CC(O)(CO)C/C1=N/[C@@H](C(=O)O)[C@H](C)O	2763.9	Semi standard non polar	33892256
Mytilin B,2TMS,isomer #1	COC1=C(NCC(=O)O[Si](C)(C)C)CC(CO)(O[Si](C)(C)C)C/C1=N/[C@@H](C(=O)O)[C@H](C)O	2746.1	Semi standard non polar	33892256
Mytilin B,2TMS,isomer #10	COC1=C(NCC(=O)O[Si](C)(C)C)CC(O)(CO)C/C1=N/[C@@H](C(=O)O[Si](C)(C)C)[C@H](C)O	2699.8	Semi standard non polar	33892256
Mytilin B,2TMS,isomer #11	COC1=C(NCC(=O)O[Si](C)(C)C)CC(O)(CO)C/C1=N/[C@@H](C(=O)O)[C@H](C)O[Si](C)(C)C	2726.4	Semi standard non polar	33892256
Mytilin B,2TMS,isomer #12	COC1=C(N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)CC(O)(CO)C/C1=N/[C@@H](C(=O)O)[C@H](C)O	2718.7	Semi standard non polar	33892256
Mytilin B,2TMS,isomer #13	COC1=C(NCC(=O)O)CC(O)(CO)C/C1=N/[C@@H](C(=O)O[Si](C)(C)C)[C@H](C)O[Si](C)(C)C	2716.3	Semi standard non polar	33892256
Mytilin B,2TMS,isomer #14	COC1=C(N(CC(=O)O)[Si](C)(C)C)CC(O)(CO)C/C1=N/[C@@H](C(=O)O)[C@H](C)O[Si](C)(C)C	2746.1	Semi standard non polar	33892256
Mytilin B,2TMS,isomer #15	COC1=C(N(CC(=O)O)[Si](C)(C)C)CC(O)(CO)C/C1=N/[C@@H](C(=O)O[Si](C)(C)C)[C@H](C)O	2703.0	Semi standard non polar	33892256
Mytilin B,2TMS,isomer #2	COC1=C(NCC(=O)O)CC(CO[Si](C)(C)C)(O[Si](C)(C)C)C/C1=N/[C@@H](C(=O)O)[C@H](C)O	2757.4	Semi standard non polar	33892256
Mytilin B,2TMS,isomer #3	COC1=C(NCC(=O)O)CC(CO)(O[Si](C)(C)C)C/C1=N/[C@@H](C(=O)O[Si](C)(C)C)[C@H](C)O	2741.7	Semi standard non polar	33892256
Mytilin B,2TMS,isomer #4	COC1=C(NCC(=O)O)CC(CO)(O[Si](C)(C)C)C/C1=N/[C@@H](C(=O)O)[C@H](C)O[Si](C)(C)C	2768.3	Semi standard non polar	33892256
Mytilin B,2TMS,isomer #5	COC1=C(N(CC(=O)O)[Si](C)(C)C)CC(CO)(O[Si](C)(C)C)C/C1=N/[C@@H](C(=O)O)[C@H](C)O	2770.3	Semi standard non polar	33892256
Mytilin B,2TMS,isomer #6	COC1=C(NCC(=O)O[Si](C)(C)C)CC(O)(CO[Si](C)(C)C)C/C1=N/[C@@H](C(=O)O)[C@H](C)O	2730.7	Semi standard non polar	33892256
Mytilin B,2TMS,isomer #7	COC1=C(NCC(=O)O)CC(O)(CO[Si](C)(C)C)C/C1=N/[C@@H](C(=O)O[Si](C)(C)C)[C@H](C)O	2717.9	Semi standard non polar	33892256
Mytilin B,2TMS,isomer #8	COC1=C(NCC(=O)O)CC(O)(CO[Si](C)(C)C)C/C1=N/[C@@H](C(=O)O)[C@H](C)O[Si](C)(C)C	2747.3	Semi standard non polar	33892256
Mytilin B,2TMS,isomer #9	COC1=C(N(CC(=O)O)[Si](C)(C)C)CC(O)(CO[Si](C)(C)C)C/C1=N/[C@@H](C(=O)O)[C@H](C)O	2731.6	Semi standard non polar	33892256
Mytilin B,3TMS,isomer #1	COC1=C(NCC(=O)O[Si](C)(C)C)CC(CO[Si](C)(C)C)(O[Si](C)(C)C)C/C1=N/[C@@H](C(=O)O)[C@H](C)O	2729.1	Semi standard non polar	33892256
Mytilin B,3TMS,isomer #10	COC1=C(N(CC(=O)O)[Si](C)(C)C)CC(CO)(O[Si](C)(C)C)C/C1=N/[C@@H](C(=O)O)[C@H](C)O[Si](C)(C)C	2766.3	Semi standard non polar	33892256
Mytilin B,3TMS,isomer #11	COC1=C(NCC(=O)O[Si](C)(C)C)CC(O)(CO[Si](C)(C)C)C/C1=N/[C@@H](C(=O)O[Si](C)(C)C)[C@H](C)O	2715.0	Semi standard non polar	33892256
Mytilin B,3TMS,isomer #12	COC1=C(NCC(=O)O[Si](C)(C)C)CC(O)(CO[Si](C)(C)C)C/C1=N/[C@@H](C(=O)O)[C@H](C)O[Si](C)(C)C	2746.3	Semi standard non polar	33892256
Mytilin B,3TMS,isomer #13	COC1=C(N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)CC(O)(CO[Si](C)(C)C)C/C1=N/[C@@H](C(=O)O)[C@H](C)O	2698.3	Semi standard non polar	33892256
Mytilin B,3TMS,isomer #14	COC1=C(NCC(=O)O)CC(O)(CO[Si](C)(C)C)C/C1=N/[C@@H](C(=O)O[Si](C)(C)C)[C@H](C)O[Si](C)(C)C	2727.6	Semi standard non polar	33892256
Mytilin B,3TMS,isomer #15	COC1=C(N(CC(=O)O)[Si](C)(C)C)CC(O)(CO[Si](C)(C)C)C/C1=N/[C@@H](C(=O)O[Si](C)(C)C)[C@H](C)O	2710.2	Semi standard non polar	33892256
Mytilin B,3TMS,isomer #16	COC1=C(N(CC(=O)O)[Si](C)(C)C)CC(O)(CO[Si](C)(C)C)C/C1=N/[C@@H](C(=O)O)[C@H](C)O[Si](C)(C)C	2739.7	Semi standard non polar	33892256
Mytilin B,3TMS,isomer #17	COC1=C(NCC(=O)O[Si](C)(C)C)CC(O)(CO)C/C1=N/[C@@H](C(=O)O[Si](C)(C)C)[C@H](C)O[Si](C)(C)C	2716.8	Semi standard non polar	33892256
Mytilin B,3TMS,isomer #18	COC1=C(N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)CC(O)(CO)C/C1=N/[C@@H](C(=O)O[Si](C)(C)C)[C@H](C)O	2675.2	Semi standard non polar	33892256
Mytilin B,3TMS,isomer #19	COC1=C(N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)CC(O)(CO)C/C1=N/[C@@H](C(=O)O)[C@H](C)O[Si](C)(C)C	2711.8	Semi standard non polar	33892256
Mytilin B,3TMS,isomer #2	COC1=C(NCC(=O)O[Si](C)(C)C)CC(CO)(O[Si](C)(C)C)C/C1=N/[C@@H](C(=O)O[Si](C)(C)C)[C@H](C)O	2721.4	Semi standard non polar	33892256
Mytilin B,3TMS,isomer #20	COC1=C(N(CC(=O)O)[Si](C)(C)C)CC(O)(CO)C/C1=N/[C@@H](C(=O)O[Si](C)(C)C)[C@H](C)O[Si](C)(C)C	2706.1	Semi standard non polar	33892256
Mytilin B,3TMS,isomer #3	COC1=C(NCC(=O)O[Si](C)(C)C)CC(CO)(O[Si](C)(C)C)C/C1=N/[C@@H](C(=O)O)[C@H](C)O[Si](C)(C)C	2750.0	Semi standard non polar	33892256
Mytilin B,3TMS,isomer #4	COC1=C(N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)CC(CO)(O[Si](C)(C)C)C/C1=N/[C@@H](C(=O)O)[C@H](C)O	2722.3	Semi standard non polar	33892256
Mytilin B,3TMS,isomer #5	COC1=C(NCC(=O)O)CC(CO[Si](C)(C)C)(O[Si](C)(C)C)C/C1=N/[C@@H](C(=O)O[Si](C)(C)C)[C@H](C)O	2720.8	Semi standard non polar	33892256
Mytilin B,3TMS,isomer #6	COC1=C(NCC(=O)O)CC(CO[Si](C)(C)C)(O[Si](C)(C)C)C/C1=N/[C@@H](C(=O)O)[C@H](C)O[Si](C)(C)C	2752.8	Semi standard non polar	33892256
Mytilin B,3TMS,isomer #7	COC1=C(N(CC(=O)O)[Si](C)(C)C)CC(CO[Si](C)(C)C)(O[Si](C)(C)C)C/C1=N/[C@@H](C(=O)O)[C@H](C)O	2733.2	Semi standard non polar	33892256
Mytilin B,3TMS,isomer #8	COC1=C(NCC(=O)O)CC(CO)(O[Si](C)(C)C)C/C1=N/[C@@H](C(=O)O[Si](C)(C)C)[C@H](C)O[Si](C)(C)C	2727.7	Semi standard non polar	33892256
Mytilin B,3TMS,isomer #9	COC1=C(N(CC(=O)O)[Si](C)(C)C)CC(CO)(O[Si](C)(C)C)C/C1=N/[C@@H](C(=O)O[Si](C)(C)C)[C@H](C)O	2723.1	Semi standard non polar	33892256
Mytilin B,4TMS,isomer #1	COC1=C(NCC(=O)O[Si](C)(C)C)CC(CO[Si](C)(C)C)(O[Si](C)(C)C)C/C1=N/[C@@H](C(=O)O[Si](C)(C)C)[C@H](C)O	2704.0	Semi standard non polar	33892256
Mytilin B,4TMS,isomer #10	COC1=C(N(CC(=O)O)[Si](C)(C)C)CC(CO)(O[Si](C)(C)C)C/C1=N/[C@@H](C(=O)O[Si](C)(C)C)[C@H](C)O[Si](C)(C)C	2737.1	Semi standard non polar	33892256
Mytilin B,4TMS,isomer #11	COC1=C(NCC(=O)O[Si](C)(C)C)CC(O)(CO[Si](C)(C)C)C/C1=N/[C@@H](C(=O)O[Si](C)(C)C)[C@H](C)O[Si](C)(C)C	2741.4	Semi standard non polar	33892256
Mytilin B,4TMS,isomer #12	COC1=C(N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)CC(O)(CO[Si](C)(C)C)C/C1=N/[C@@H](C(=O)O[Si](C)(C)C)[C@H](C)O	2703.5	Semi standard non polar	33892256
Mytilin B,4TMS,isomer #13	COC1=C(N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)CC(O)(CO[Si](C)(C)C)C/C1=N/[C@@H](C(=O)O)[C@H](C)O[Si](C)(C)C	2733.1	Semi standard non polar	33892256
Mytilin B,4TMS,isomer #14	COC1=C(N(CC(=O)O)[Si](C)(C)C)CC(O)(CO[Si](C)(C)C)C/C1=N/[C@@H](C(=O)O[Si](C)(C)C)[C@H](C)O[Si](C)(C)C	2734.4	Semi standard non polar	33892256
Mytilin B,4TMS,isomer #15	COC1=C(N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)CC(O)(CO)C/C1=N/[C@@H](C(=O)O[Si](C)(C)C)[C@H](C)O[Si](C)(C)C	2698.3	Semi standard non polar	33892256
Mytilin B,4TMS,isomer #2	COC1=C(NCC(=O)O[Si](C)(C)C)CC(CO[Si](C)(C)C)(O[Si](C)(C)C)C/C1=N/[C@@H](C(=O)O)[C@H](C)O[Si](C)(C)C	2747.8	Semi standard non polar	33892256
Mytilin B,4TMS,isomer #3	COC1=C(N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)CC(CO[Si](C)(C)C)(O[Si](C)(C)C)C/C1=N/[C@@H](C(=O)O)[C@H](C)O	2710.4	Semi standard non polar	33892256
Mytilin B,4TMS,isomer #4	COC1=C(NCC(=O)O[Si](C)(C)C)CC(CO)(O[Si](C)(C)C)C/C1=N/[C@@H](C(=O)O[Si](C)(C)C)[C@H](C)O[Si](C)(C)C	2731.2	Semi standard non polar	33892256
Mytilin B,4TMS,isomer #5	COC1=C(N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)CC(CO)(O[Si](C)(C)C)C/C1=N/[C@@H](C(=O)O[Si](C)(C)C)[C@H](C)O	2706.0	Semi standard non polar	33892256
Mytilin B,4TMS,isomer #6	COC1=C(N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)CC(CO)(O[Si](C)(C)C)C/C1=N/[C@@H](C(=O)O)[C@H](C)O[Si](C)(C)C	2740.1	Semi standard non polar	33892256
Mytilin B,4TMS,isomer #7	COC1=C(NCC(=O)O)CC(CO[Si](C)(C)C)(O[Si](C)(C)C)C/C1=N/[C@@H](C(=O)O[Si](C)(C)C)[C@H](C)O[Si](C)(C)C	2718.9	Semi standard non polar	33892256
Mytilin B,4TMS,isomer #8	COC1=C(N(CC(=O)O)[Si](C)(C)C)CC(CO[Si](C)(C)C)(O[Si](C)(C)C)C/C1=N/[C@@H](C(=O)O[Si](C)(C)C)[C@H](C)O	2715.0	Semi standard non polar	33892256
Mytilin B,4TMS,isomer #9	COC1=C(N(CC(=O)O)[Si](C)(C)C)CC(CO[Si](C)(C)C)(O[Si](C)(C)C)C/C1=N/[C@@H](C(=O)O)[C@H](C)O[Si](C)(C)C	2761.1	Semi standard non polar	33892256
Mytilin B,5TMS,isomer #1	COC1=C(NCC(=O)O[Si](C)(C)C)CC(CO[Si](C)(C)C)(O[Si](C)(C)C)C/C1=N/[C@@H](C(=O)O[Si](C)(C)C)[C@H](C)O[Si](C)(C)C	2731.4	Semi standard non polar	33892256
Mytilin B,5TMS,isomer #2	COC1=C(N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)CC(CO[Si](C)(C)C)(O[Si](C)(C)C)C/C1=N/[C@@H](C(=O)O[Si](C)(C)C)[C@H](C)O	2709.9	Semi standard non polar	33892256
Mytilin B,5TMS,isomer #3	COC1=C(N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)CC(CO[Si](C)(C)C)(O[Si](C)(C)C)C/C1=N/[C@@H](C(=O)O)[C@H](C)O[Si](C)(C)C	2757.6	Semi standard non polar	33892256
Mytilin B,5TMS,isomer #4	COC1=C(N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)CC(CO)(O[Si](C)(C)C)C/C1=N/[C@@H](C(=O)O[Si](C)(C)C)[C@H](C)O[Si](C)(C)C	2737.1	Semi standard non polar	33892256
Mytilin B,5TMS,isomer #5	COC1=C(N(CC(=O)O)[Si](C)(C)C)CC(CO[Si](C)(C)C)(O[Si](C)(C)C)C/C1=N/[C@@H](C(=O)O[Si](C)(C)C)[C@H](C)O[Si](C)(C)C	2734.0	Semi standard non polar	33892256
Mytilin B,5TMS,isomer #6	COC1=C(N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)CC(O)(CO[Si](C)(C)C)C/C1=N/[C@@H](C(=O)O[Si](C)(C)C)[C@H](C)O[Si](C)(C)C	2723.4	Semi standard non polar	33892256
Mytilin B,6TMS,isomer #1	COC1=C(N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)CC(CO[Si](C)(C)C)(O[Si](C)(C)C)C/C1=N/[C@@H](C(=O)O[Si](C)(C)C)[C@H](C)O[Si](C)(C)C	2754.1	Semi standard non polar	33892256
Mytilin B,6TMS,isomer #1	COC1=C(N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)CC(CO[Si](C)(C)C)(O[Si](C)(C)C)C/C1=N/[C@@H](C(=O)O[Si](C)(C)C)[C@H](C)O[Si](C)(C)C	2819.1	Standard non polar	33892256
Mytilin B,1TBDMS,isomer #1	COC1=C(NCC(=O)O)CC(CO)(O[Si](C)(C)C(C)(C)C)C/C1=N/[C@@H](C(=O)O)[C@H](C)O	2966.1	Semi standard non polar	33892256
Mytilin B,1TBDMS,isomer #2	COC1=C(NCC(=O)O)CC(O)(CO[Si](C)(C)C(C)(C)C)C/C1=N/[C@@H](C(=O)O)[C@H](C)O	2948.8	Semi standard non polar	33892256
Mytilin B,1TBDMS,isomer #3	COC1=C(NCC(=O)O[Si](C)(C)C(C)(C)C)CC(O)(CO)C/C1=N/[C@@H](C(=O)O)[C@H](C)O	2966.1	Semi standard non polar	33892256
Mytilin B,1TBDMS,isomer #4	COC1=C(NCC(=O)O)CC(O)(CO)C/C1=N/[C@@H](C(=O)O)[C@H](C)O[Si](C)(C)C(C)(C)C	2949.2	Semi standard non polar	33892256
Mytilin B,1TBDMS,isomer #5	COC1=C(NCC(=O)O)CC(O)(CO)C/C1=N/[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@H](C)O	2961.8	Semi standard non polar	33892256
Mytilin B,1TBDMS,isomer #6	COC1=C(N(CC(=O)O)[Si](C)(C)C(C)(C)C)CC(O)(CO)C/C1=N/[C@@H](C(=O)O)[C@H](C)O	2989.9	Semi standard non polar	33892256
Mytilin B,2TBDMS,isomer #1	COC1=C(NCC(=O)O[Si](C)(C)C(C)(C)C)CC(CO)(O[Si](C)(C)C(C)(C)C)C/C1=N/[C@@H](C(=O)O)[C@H](C)O	3142.9	Semi standard non polar	33892256
Mytilin B,2TBDMS,isomer #10	COC1=C(NCC(=O)O[Si](C)(C)C(C)(C)C)CC(O)(CO)C/C1=N/[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@H](C)O	3141.7	Semi standard non polar	33892256
Mytilin B,2TBDMS,isomer #11	COC1=C(NCC(=O)O[Si](C)(C)C(C)(C)C)CC(O)(CO)C/C1=N/[C@@H](C(=O)O)[C@H](C)O[Si](C)(C)C(C)(C)C	3138.5	Semi standard non polar	33892256
Mytilin B,2TBDMS,isomer #12	COC1=C(N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC(O)(CO)C/C1=N/[C@@H](C(=O)O)[C@H](C)O	3159.6	Semi standard non polar	33892256
Mytilin B,2TBDMS,isomer #13	COC1=C(NCC(=O)O)CC(O)(CO)C/C1=N/[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@H](C)O[Si](C)(C)C(C)(C)C	3130.4	Semi standard non polar	33892256
Mytilin B,2TBDMS,isomer #14	COC1=C(N(CC(=O)O)[Si](C)(C)C(C)(C)C)CC(O)(CO)C/C1=N/[C@@H](C(=O)O)[C@H](C)O[Si](C)(C)C(C)(C)C	3149.3	Semi standard non polar	33892256
Mytilin B,2TBDMS,isomer #15	COC1=C(N(CC(=O)O)[Si](C)(C)C(C)(C)C)CC(O)(CO)C/C1=N/[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@H](C)O	3146.0	Semi standard non polar	33892256
Mytilin B,2TBDMS,isomer #2	COC1=C(NCC(=O)O)CC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C/C1=N/[C@@H](C(=O)O)[C@H](C)O	3127.7	Semi standard non polar	33892256
Mytilin B,2TBDMS,isomer #3	COC1=C(NCC(=O)O)CC(CO)(O[Si](C)(C)C(C)(C)C)C/C1=N/[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@H](C)O	3142.4	Semi standard non polar	33892256
Mytilin B,2TBDMS,isomer #4	COC1=C(NCC(=O)O)CC(CO)(O[Si](C)(C)C(C)(C)C)C/C1=N/[C@@H](C(=O)O)[C@H](C)O[Si](C)(C)C(C)(C)C	3140.2	Semi standard non polar	33892256
Mytilin B,2TBDMS,isomer #5	COC1=C(N(CC(=O)O)[Si](C)(C)C(C)(C)C)CC(CO)(O[Si](C)(C)C(C)(C)C)C/C1=N/[C@@H](C(=O)O)[C@H](C)O	3172.1	Semi standard non polar	33892256
Mytilin B,2TBDMS,isomer #6	COC1=C(NCC(=O)O[Si](C)(C)C(C)(C)C)CC(O)(CO[Si](C)(C)C(C)(C)C)C/C1=N/[C@@H](C(=O)O)[C@H](C)O	3150.0	Semi standard non polar	33892256
Mytilin B,2TBDMS,isomer #7	COC1=C(NCC(=O)O)CC(O)(CO[Si](C)(C)C(C)(C)C)C/C1=N/[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@H](C)O	3142.3	Semi standard non polar	33892256
Mytilin B,2TBDMS,isomer #8	COC1=C(NCC(=O)O)CC(O)(CO[Si](C)(C)C(C)(C)C)C/C1=N/[C@@H](C(=O)O)[C@H](C)O[Si](C)(C)C(C)(C)C	3136.8	Semi standard non polar	33892256
Mytilin B,2TBDMS,isomer #9	COC1=C(N(CC(=O)O)[Si](C)(C)C(C)(C)C)CC(O)(CO[Si](C)(C)C(C)(C)C)C/C1=N/[C@@H](C(=O)O)[C@H](C)O	3159.2	Semi standard non polar	33892256
Mytilin B,3TBDMS,isomer #1	COC1=C(NCC(=O)O[Si](C)(C)C(C)(C)C)CC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C/C1=N/[C@@H](C(=O)O)[C@H](C)O	3347.8	Semi standard non polar	33892256
Mytilin B,3TBDMS,isomer #10	COC1=C(N(CC(=O)O)[Si](C)(C)C(C)(C)C)CC(CO)(O[Si](C)(C)C(C)(C)C)C/C1=N/[C@@H](C(=O)O)[C@H](C)O[Si](C)(C)C(C)(C)C	3367.1	Semi standard non polar	33892256
Mytilin B,3TBDMS,isomer #11	COC1=C(NCC(=O)O[Si](C)(C)C(C)(C)C)CC(O)(CO[Si](C)(C)C(C)(C)C)C/C1=N/[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@H](C)O	3356.8	Semi standard non polar	33892256
Mytilin B,3TBDMS,isomer #12	COC1=C(NCC(=O)O[Si](C)(C)C(C)(C)C)CC(O)(CO[Si](C)(C)C(C)(C)C)C/C1=N/[C@@H](C(=O)O)[C@H](C)O[Si](C)(C)C(C)(C)C	3363.7	Semi standard non polar	33892256
Mytilin B,3TBDMS,isomer #13	COC1=C(N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC(O)(CO[Si](C)(C)C(C)(C)C)C/C1=N/[C@@H](C(=O)O)[C@H](C)O	3366.3	Semi standard non polar	33892256
Mytilin B,3TBDMS,isomer #14	COC1=C(NCC(=O)O)CC(O)(CO[Si](C)(C)C(C)(C)C)C/C1=N/[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@H](C)O[Si](C)(C)C(C)(C)C	3347.1	Semi standard non polar	33892256
Mytilin B,3TBDMS,isomer #15	COC1=C(N(CC(=O)O)[Si](C)(C)C(C)(C)C)CC(O)(CO[Si](C)(C)C(C)(C)C)C/C1=N/[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@H](C)O	3351.7	Semi standard non polar	33892256
Mytilin B,3TBDMS,isomer #16	COC1=C(N(CC(=O)O)[Si](C)(C)C(C)(C)C)CC(O)(CO[Si](C)(C)C(C)(C)C)C/C1=N/[C@@H](C(=O)O)[C@H](C)O[Si](C)(C)C(C)(C)C	3360.5	Semi standard non polar	33892256
Mytilin B,3TBDMS,isomer #17	COC1=C(NCC(=O)O[Si](C)(C)C(C)(C)C)CC(O)(CO)C/C1=N/[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@H](C)O[Si](C)(C)C(C)(C)C	3332.8	Semi standard non polar	33892256
Mytilin B,3TBDMS,isomer #18	COC1=C(N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC(O)(CO)C/C1=N/[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@H](C)O	3338.3	Semi standard non polar	33892256
Mytilin B,3TBDMS,isomer #19	COC1=C(N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC(O)(CO)C/C1=N/[C@@H](C(=O)O)[C@H](C)O[Si](C)(C)C(C)(C)C	3349.7	Semi standard non polar	33892256
Mytilin B,3TBDMS,isomer #2	COC1=C(NCC(=O)O[Si](C)(C)C(C)(C)C)CC(CO)(O[Si](C)(C)C(C)(C)C)C/C1=N/[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@H](C)O	3345.2	Semi standard non polar	33892256
Mytilin B,3TBDMS,isomer #20	COC1=C(N(CC(=O)O)[Si](C)(C)C(C)(C)C)CC(O)(CO)C/C1=N/[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@H](C)O[Si](C)(C)C(C)(C)C	3343.2	Semi standard non polar	33892256
Mytilin B,3TBDMS,isomer #3	COC1=C(NCC(=O)O[Si](C)(C)C(C)(C)C)CC(CO)(O[Si](C)(C)C(C)(C)C)C/C1=N/[C@@H](C(=O)O)[C@H](C)O[Si](C)(C)C(C)(C)C	3351.4	Semi standard non polar	33892256
Mytilin B,3TBDMS,isomer #4	COC1=C(N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC(CO)(O[Si](C)(C)C(C)(C)C)C/C1=N/[C@@H](C(=O)O)[C@H](C)O	3367.2	Semi standard non polar	33892256
Mytilin B,3TBDMS,isomer #5	COC1=C(NCC(=O)O)CC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C/C1=N/[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@H](C)O	3350.6	Semi standard non polar	33892256
Mytilin B,3TBDMS,isomer #6	COC1=C(NCC(=O)O)CC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C/C1=N/[C@@H](C(=O)O)[C@H](C)O[Si](C)(C)C(C)(C)C	3354.8	Semi standard non polar	33892256
Mytilin B,3TBDMS,isomer #7	COC1=C(N(CC(=O)O)[Si](C)(C)C(C)(C)C)CC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C/C1=N/[C@@H](C(=O)O)[C@H](C)O	3373.6	Semi standard non polar	33892256
Mytilin B,3TBDMS,isomer #8	COC1=C(NCC(=O)O)CC(CO)(O[Si](C)(C)C(C)(C)C)C/C1=N/[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@H](C)O[Si](C)(C)C(C)(C)C	3347.4	Semi standard non polar	33892256
Mytilin B,3TBDMS,isomer #9	COC1=C(N(CC(=O)O)[Si](C)(C)C(C)(C)C)CC(CO)(O[Si](C)(C)C(C)(C)C)C/C1=N/[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@H](C)O	3360.9	Semi standard non polar	33892256
Mytilin B,4TBDMS,isomer #1	COC1=C(NCC(=O)O[Si](C)(C)C(C)(C)C)CC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C/C1=N/[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@H](C)O	3533.9	Semi standard non polar	33892256
Mytilin B,4TBDMS,isomer #10	COC1=C(N(CC(=O)O)[Si](C)(C)C(C)(C)C)CC(CO)(O[Si](C)(C)C(C)(C)C)C/C1=N/[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@H](C)O[Si](C)(C)C(C)(C)C	3551.5	Semi standard non polar	33892256
Mytilin B,4TBDMS,isomer #11	COC1=C(NCC(=O)O[Si](C)(C)C(C)(C)C)CC(O)(CO[Si](C)(C)C(C)(C)C)C/C1=N/[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@H](C)O[Si](C)(C)C(C)(C)C	3514.0	Semi standard non polar	33892256
Mytilin B,4TBDMS,isomer #12	COC1=C(N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC(O)(CO[Si](C)(C)C(C)(C)C)C/C1=N/[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@H](C)O	3543.9	Semi standard non polar	33892256
Mytilin B,4TBDMS,isomer #13	COC1=C(N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC(O)(CO[Si](C)(C)C(C)(C)C)C/C1=N/[C@@H](C(=O)O)[C@H](C)O[Si](C)(C)C(C)(C)C	3568.7	Semi standard non polar	33892256
Mytilin B,4TBDMS,isomer #14	COC1=C(N(CC(=O)O)[Si](C)(C)C(C)(C)C)CC(O)(CO[Si](C)(C)C(C)(C)C)C/C1=N/[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@H](C)O[Si](C)(C)C(C)(C)C	3556.2	Semi standard non polar	33892256
Mytilin B,4TBDMS,isomer #15	COC1=C(N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC(O)(CO)C/C1=N/[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@H](C)O[Si](C)(C)C(C)(C)C	3531.2	Semi standard non polar	33892256
Mytilin B,4TBDMS,isomer #2	COC1=C(NCC(=O)O[Si](C)(C)C(C)(C)C)CC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C/C1=N/[C@@H](C(=O)O)[C@H](C)O[Si](C)(C)C(C)(C)C	3566.0	Semi standard non polar	33892256
Mytilin B,4TBDMS,isomer #3	COC1=C(N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C/C1=N/[C@@H](C(=O)O)[C@H](C)O	3567.0	Semi standard non polar	33892256
Mytilin B,4TBDMS,isomer #4	COC1=C(NCC(=O)O[Si](C)(C)C(C)(C)C)CC(CO)(O[Si](C)(C)C(C)(C)C)C/C1=N/[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@H](C)O[Si](C)(C)C(C)(C)C	3503.6	Semi standard non polar	33892256
Mytilin B,4TBDMS,isomer #5	COC1=C(N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC(CO)(O[Si](C)(C)C(C)(C)C)C/C1=N/[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@H](C)O	3539.5	Semi standard non polar	33892256
Mytilin B,4TBDMS,isomer #6	COC1=C(N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC(CO)(O[Si](C)(C)C(C)(C)C)C/C1=N/[C@@H](C(=O)O)[C@H](C)O[Si](C)(C)C(C)(C)C	3562.8	Semi standard non polar	33892256
Mytilin B,4TBDMS,isomer #7	COC1=C(NCC(=O)O)CC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C/C1=N/[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@H](C)O[Si](C)(C)C(C)(C)C	3543.3	Semi standard non polar	33892256
Mytilin B,4TBDMS,isomer #8	COC1=C(N(CC(=O)O)[Si](C)(C)C(C)(C)C)CC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C/C1=N/[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@H](C)O	3562.5	Semi standard non polar	33892256
Mytilin B,4TBDMS,isomer #9	COC1=C(N(CC(=O)O)[Si](C)(C)C(C)(C)C)CC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C/C1=N/[C@@H](C(=O)O)[C@H](C)O[Si](C)(C)C(C)(C)C	3585.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Mytilin B 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 - Mytilin B 10V, Positive-QTOF	splash10-01t9-0009000000-30d91c872a92c9ce2fc3	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mytilin B 20V, Positive-QTOF	splash10-03gi-2079000000-f3bbdc735c343da66d25	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mytilin B 40V, Positive-QTOF	splash10-0mjr-4591000000-0fc9ac0d251dfa022aa1	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mytilin B 10V, Negative-QTOF	splash10-0f92-0059000000-7326195c15c1f92383b3	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mytilin B 20V, Negative-QTOF	splash10-007k-0093000000-babc7e1186cded332abd	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mytilin B 40V, Negative-QTOF	splash10-00di-9580000000-589d8e581e60380968e2	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mytilin B 10V, Negative-QTOF	splash10-0002-0029000000-9082bf7b33caf3462059	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mytilin B 20V, Negative-QTOF	splash10-001i-0940000000-e12bd7a25885f3b1e4d7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mytilin B 40V, Negative-QTOF	splash10-01u1-1980000000-a384d832e4e3c551f899	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mytilin B 10V, Positive-QTOF	splash10-002b-0169000000-b5948ae9d89bda7e72f6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mytilin B 20V, Positive-QTOF	splash10-004i-0095000000-ba7e0996b3560d0005a6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mytilin B 40V, Positive-QTOF	splash10-000i-3960000000-00b83ef9cafc4624ab8f	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB011480

KNApSAcK ID

C00057511

Chemspider ID

20152971

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

35671

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 Mytilin B (HMDB0033442)

MOL for HMDB0033442 (Mytilin B)

3D MOL for HMDB0033442 (Mytilin B)

3D SDF for HMDB0033442 (Mytilin B)

3D-SDF for HMDB0033442 (Mytilin B)

PDB for HMDB0033442 (Mytilin B)

3D PDB for HMDB0033442 (Mytilin B)

SMILES for HMDB0033442 (Mytilin B)

INCHI for HMDB0033442 (Mytilin B)

Structure for HMDB0033442 (Mytilin B)

3D Structure for HMDB0033442 (Mytilin B)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra