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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:20:59 UTC

Update Date

2022-03-07 02:56:01 UTC

HMDB ID

HMDB0039002

Secondary Accession Numbers

HMDB39002

Metabolite Identification

Common Name

Mytilin A

Description

Mytilin A belongs to the class of organic compounds known as serine and derivatives. Serine and derivatives are compounds containing serine or a derivative thereof resulting from reaction of serine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Mytilin A has been detected, but not quantified in, mollusks. This could make mytilin a a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Mytilin A.

Structure

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

HMDB0039002
     RDKit          3D
Mytilin A
 43 43  0  0  0  0  0  0  0  0999 V2000
    0.4535    2.9986    1.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5998    1.6664    1.6664 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4335    0.5695    0.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5066   -0.1220    0.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7794    0.2775    0.9876 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9972    0.0986    0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1613    0.6032    0.9984 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9724    1.1003    2.1327 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4214    0.5154    0.4400 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4441   -1.2907   -0.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1492   -1.5766   -1.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0155   -0.8199   -2.1811 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0926   -3.0285   -1.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1337   -3.3337   -2.0250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0572   -1.2215   -0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8568    0.1437    0.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7996    0.9863    0.2639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1030    0.7606   -0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9498    0.2815    0.9890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4463   -0.8878    1.5279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6892    2.0432   -0.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0164    3.0861   -0.5572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9708    2.1176   -1.1461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5772    3.1982    0.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5704    3.6608    2.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1804    3.2896    0.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7987    0.7181    1.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9311    0.7051   -0.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1025   -0.9822   -0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7432    1.2962   -0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2132   -1.1473   -1.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8274   -2.1690    0.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7204   -0.9599   -2.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8759   -3.1739   -2.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3400   -3.7181   -0.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0054   -3.8034   -2.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0571   -1.9709    0.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9185   -1.4459   -0.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2302    0.0680   -1.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9792    1.0569    1.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0020    0.1136    0.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9124   -1.0468    2.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5937    1.3433   -1.2199 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  1  0
 18 21  1  0
 21 22  2  0
 21 23  1  0
 16  3  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 18 39  1  0
 19 40  1  0
 19 41  1  0
 20 42  1  0
 23 43  1  0
M  END

  Mrv0541 05061310472D          

 23 23  0  0  0  0            999 V2000
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7643    2.6656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018    1.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  5  1  0  0  0  0
 10  4  1  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13  2  1  0  0  0  0
 13  3  1  0  0  0  0
 13  6  1  0  0  0  0
 14  4  1  0  0  0  0
 14  7  1  0  0  0  0
 15  8  2  0  0  0  0
 15  9  1  0  0  0  0
 16  5  1  0  0  0  0
 17  6  1  0  0  0  0
 18 10  2  0  0  0  0
 19 10  1  0  0  0  0
 20 12  2  0  0  0  0
 21 12  1  0  0  0  0
 22 13  1  0  0  0  0
 23  1  1  0  0  0  0
 23 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039002

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(CC(O)(CO)C\C1=N/C(CO)C(O)=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H20N2O8/c1-23-11-7(14-4-10(18)19)2-13(22,6-17)3-8(11)15-9(5-16)12(20)21/h9,14,16-17,22H,2-6H2,1H3,(H,18,19)(H,20,21)/b15-8+

> <INCHI_KEY>
WXEQFJUHQIGKNG-OVCLIPMQSA-N

> <FORMULA>
C13H20N2O8

> <MOLECULAR_WEIGHT>
332.3065

> <EXACT_MASS>
332.121965626

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
31.940223799392157

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(1E)-3-[(carboxymethyl)amino]-5-hydroxy-5-(hydroxymethyl)-2-methoxycyclohex-2-en-1-ylidene]amino}-3-hydroxypropanoic acid

> <ALOGPS_LOGP>
-1.55

> <JCHEM_LOGP>
-4.160218114882462

> <ALOGPS_LOGS>
-1.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.293281614485597

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8866409555112837

> <JCHEM_PKA_STRONGEST_BASIC>
3.690226902975294

> <JCHEM_POLAR_SURFACE_AREA>
168.91

> <JCHEM_REFRACTIVITY>
77.3521

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(1E)-3-[(carboxymethyl)amino]-5-hydroxy-5-(hydroxymethyl)-2-methoxycyclohex-2-en-1-ylidene]amino}-3-hydroxypropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039002
     RDKit          3D
Mytilin A
 43 43  0  0  0  0  0  0  0  0999 V2000
    0.4535    2.9986    1.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5998    1.6664    1.6664 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4335    0.5695    0.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5066   -0.1220    0.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7794    0.2775    0.9876 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9972    0.0986    0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1613    0.6032    0.9984 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9724    1.1003    2.1327 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4214    0.5154    0.4400 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4441   -1.2907   -0.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1492   -1.5766   -1.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0155   -0.8199   -2.1811 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0926   -3.0285   -1.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1337   -3.3337   -2.0250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0572   -1.2215   -0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8568    0.1437    0.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7996    0.9863    0.2639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1030    0.7606   -0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9498    0.2815    0.9890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4463   -0.8878    1.5279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6892    2.0432   -0.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0164    3.0861   -0.5572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9708    2.1176   -1.1461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5772    3.1982    0.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5704    3.6608    2.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1804    3.2896    0.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7987    0.7181    1.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9311    0.7051   -0.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1025   -0.9822   -0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7432    1.2962   -0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2132   -1.1473   -1.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8274   -2.1690    0.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7204   -0.9599   -2.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8759   -3.1739   -2.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3400   -3.7181   -0.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0054   -3.8034   -2.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0571   -1.9709    0.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9185   -1.4459   -0.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2302    0.0680   -1.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9792    1.0569    1.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0020    0.1136    0.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9124   -1.0468    2.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5937    1.3433   -1.2199 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  1  0
 18 21  1  0
 21 22  2  0
 21 23  1  0
 16  3  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 18 39  1  0
 19 40  1  0
 19 41  1  0
 20 42  1  0
 23 43  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.611   3.670   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -1.334  -0.770   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0       4.001  -0.770   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       1.427   4.976   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.057   3.670   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
CONECT    1   23                                                            
CONECT    2    7   13                                                       
CONECT    3    8   13                                                       
CONECT    4   10   14                                                       
CONECT    5    9   16                                                       
CONECT    6   13   17                                                       
CONECT    7    2   11   14                                                  
CONECT    8    3   11   15                                                  
CONECT    9    5   12   15                                                  
CONECT   10    4   18   19                                                  
CONECT   11    7    8   23                                                  
CONECT   12    9   20   21                                                  
CONECT   13    2    3    6   22                                             
CONECT   14    4    7                                                       
CONECT   15    8    9                                                       
CONECT   16    5                                                            
CONECT   17    6                                                            
CONECT   18   10                                                            
CONECT   19   10                                                            
CONECT   20   12                                                            
CONECT   21   12                                                            
CONECT   22   13                                                            
CONECT   23    1   11                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   46    0
END

COMPND    HMDB0039002
HETATM    1  C1  UNL     1       0.453   2.999   1.228  1.00  0.00           C  
HETATM    2  O1  UNL     1       0.600   1.666   1.666  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.434   0.570   0.833  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.507  -0.122   0.493  1.00  0.00           C  
HETATM    5  N1  UNL     1       2.779   0.278   0.988  1.00  0.00           N  
HETATM    6  C4  UNL     1       3.997   0.099   0.243  1.00  0.00           C  
HETATM    7  C5  UNL     1       5.161   0.603   0.998  1.00  0.00           C  
HETATM    8  O2  UNL     1       4.972   1.100   2.133  1.00  0.00           O  
HETATM    9  O3  UNL     1       6.421   0.515   0.440  1.00  0.00           O  
HETATM   10  C6  UNL     1       1.444  -1.291  -0.378  1.00  0.00           C  
HETATM   11  C7  UNL     1       0.149  -1.577  -1.015  1.00  0.00           C  
HETATM   12  O4  UNL     1      -0.016  -0.820  -2.181  1.00  0.00           O  
HETATM   13  C8  UNL     1       0.093  -3.029  -1.425  1.00  0.00           C  
HETATM   14  O5  UNL     1      -1.134  -3.334  -2.025  1.00  0.00           O  
HETATM   15  C9  UNL     1      -1.057  -1.222  -0.129  1.00  0.00           C  
HETATM   16  C10 UNL     1      -0.857   0.144   0.316  1.00  0.00           C  
HETATM   17  N2  UNL     1      -1.800   0.986   0.264  1.00  0.00           N  
HETATM   18  C11 UNL     1      -3.103   0.761  -0.200  1.00  0.00           C  
HETATM   19  C12 UNL     1      -3.950   0.281   0.989  1.00  0.00           C  
HETATM   20  O6  UNL     1      -3.446  -0.888   1.528  1.00  0.00           O  
HETATM   21  C13 UNL     1      -3.689   2.043  -0.641  1.00  0.00           C  
HETATM   22  O7  UNL     1      -3.016   3.086  -0.557  1.00  0.00           O  
HETATM   23  O8  UNL     1      -4.971   2.118  -1.146  1.00  0.00           O  
HETATM   24  H1  UNL     1      -0.577   3.198   0.828  1.00  0.00           H  
HETATM   25  H2  UNL     1       0.570   3.661   2.110  1.00  0.00           H  
HETATM   26  H3  UNL     1       1.180   3.290   0.456  1.00  0.00           H  
HETATM   27  H4  UNL     1       2.799   0.718   1.939  1.00  0.00           H  
HETATM   28  H5  UNL     1       3.931   0.705  -0.699  1.00  0.00           H  
HETATM   29  H6  UNL     1       4.102  -0.982  -0.009  1.00  0.00           H  
HETATM   30  H7  UNL     1       6.743   1.296  -0.123  1.00  0.00           H  
HETATM   31  H8  UNL     1       2.213  -1.147  -1.186  1.00  0.00           H  
HETATM   32  H9  UNL     1       1.827  -2.169   0.212  1.00  0.00           H  
HETATM   33  H10 UNL     1       0.720  -0.960  -2.821  1.00  0.00           H  
HETATM   34  H11 UNL     1       0.876  -3.174  -2.197  1.00  0.00           H  
HETATM   35  H12 UNL     1       0.340  -3.718  -0.593  1.00  0.00           H  
HETATM   36  H13 UNL     1      -1.005  -3.803  -2.884  1.00  0.00           H  
HETATM   37  H14 UNL     1      -1.057  -1.971   0.716  1.00  0.00           H  
HETATM   38  H15 UNL     1      -1.919  -1.446  -0.738  1.00  0.00           H  
HETATM   39  H16 UNL     1      -3.230   0.068  -1.044  1.00  0.00           H  
HETATM   40  H17 UNL     1      -3.979   1.057   1.779  1.00  0.00           H  
HETATM   41  H18 UNL     1      -5.002   0.114   0.667  1.00  0.00           H  
HETATM   42  H19 UNL     1      -3.912  -1.047   2.385  1.00  0.00           H  
HETATM   43  H20 UNL     1      -5.594   1.343  -1.220  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3
CONECT    3    4    4   16
CONECT    4    5   10
CONECT    5    6   27
CONECT    6    7   28   29
CONECT    7    8    8    9
CONECT    9   30
CONECT   10   11   31   32
CONECT   11   12   13   15
CONECT   12   33
CONECT   13   14   34   35
CONECT   14   36
CONECT   15   16   37   38
CONECT   16   17   17
CONECT   17   18
CONECT   18   19   21   39
CONECT   19   20   40   41
CONECT   20   42
CONECT   21   22   22   23
CONECT   23   43
END

HMDB0039002
     RDKit          3D
Mytilin A
 43 43  0  0  0  0  0  0  0  0999 V2000
    0.4535    2.9986    1.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5998    1.6664    1.6664 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4335    0.5695    0.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5066   -0.1220    0.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7794    0.2775    0.9876 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9972    0.0986    0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1613    0.6032    0.9984 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9724    1.1003    2.1327 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4214    0.5154    0.4400 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4441   -1.2907   -0.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1492   -1.5766   -1.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0155   -0.8199   -2.1811 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0926   -3.0285   -1.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1337   -3.3337   -2.0250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0572   -1.2215   -0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8568    0.1437    0.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7996    0.9863    0.2639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1030    0.7606   -0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9498    0.2815    0.9890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4463   -0.8878    1.5279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6892    2.0432   -0.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0164    3.0861   -0.5572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9708    2.1176   -1.1461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5772    3.1982    0.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5704    3.6608    2.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1804    3.2896    0.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7987    0.7181    1.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9311    0.7051   -0.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1025   -0.9822   -0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7432    1.2962   -0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2132   -1.1473   -1.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8274   -2.1690    0.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7204   -0.9599   -2.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8759   -3.1739   -2.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3400   -3.7181   -0.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0054   -3.8034   -2.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0571   -1.9709    0.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9185   -1.4459   -0.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2302    0.0680   -1.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9792    1.0569    1.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0020    0.1136    0.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9124   -1.0468    2.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5937    1.3433   -1.2199 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  1  0
 18 21  1  0
 21 22  2  0
 21 23  1  0
 16  3  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 18 39  1  0
 19 40  1  0
 19 41  1  0
 20 42  1  0
 23 43  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Mycosporin-gly-ser	HMDB
N-[3-[(Carboxymethyl)amino]-5-hydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-ylidene]serine, 9ci	HMDB
Shinorine	HMDB
Substance y	HMDB
2-{[(1E)-3-[(carboxymethyl)amino]-5-hydroxy-5-(hydroxymethyl)-2-methoxycyclohex-2-en-1-ylidene]amino}-3-hydroxypropanoate	Generator

Chemical Formula

C₁₃H₂₀N₂O₈

Average Molecular Weight

332.3065

Monoisotopic Molecular Weight

332.121965626

IUPAC Name

2-{[(1E)-3-[(carboxymethyl)amino]-5-hydroxy-5-(hydroxymethyl)-2-methoxycyclohex-2-en-1-ylidene]amino}-3-hydroxypropanoic acid

Traditional Name

2-{[(1E)-3-[(carboxymethyl)amino]-5-hydroxy-5-(hydroxymethyl)-2-methoxycyclohex-2-en-1-ylidene]amino}-3-hydroxypropanoic acid

CAS Registry Number

73112-73-9

SMILES

COC1=C(CC(O)(CO)C\C1=N/C(CO)C(O)=O)NCC(O)=O

InChI Identifier

InChI=1S/C13H20N2O8/c1-23-11-7(14-4-10(18)19)2-13(22,6-17)3-8(11)15-9(5-16)12(20)21/h9,14,16-17,22H,2-6H2,1H3,(H,18,19)(H,20,21)/b15-8+

InChI Key

WXEQFJUHQIGKNG-OVCLIPMQSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as serine and derivatives. Serine and derivatives are compounds containing serine or a derivative thereof resulting from reaction of serine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Serine and derivatives

Alternative Parents

Substituents

Serine or derivatives
Alpha-amino acid
Beta-hydroxy acid
Dicarboxylic acid or derivatives
Hydroxy acid
Azomethine
Secondary ketimine
Tertiary alcohol
Amino acid
Ketimine
Carboxylic acid
Secondary aliphatic amine
Enamine
Organic 1,3-dipolar compound
Secondary amine
Propargyl-type 1,3-dipolar organic compound
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

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039002)
Cytoplasm (HMDB: HMDB0039002)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039002)

Source

Exogenous

Exogenous (HMDB: HMDB0039002)

Food

Food (HMDB: HMDB0039002)

Aquatic origin

Mollusk

Mollusks (FooDB: FOOD00868)

Endogenous

Animal

Animal (HMDB: HMDB0039002)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0039002)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	154 - 156 °C	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	3.41 g/L	ALOGPS
logP	-1.6	ALOGPS
logP	-4.2	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	2.89	ChemAxon
pKa (Strongest Basic)	3.69	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	77.35 m³·mol⁻¹	ChemAxon
Polarizability	31.94 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]+	179.236	30932474
DeepCCS	[M-H]-	176.878	30932474
DeepCCS	[M-2H]-	209.764	30932474
DeepCCS	[M+Na]+	185.329	30932474
AllCCS	[M+H]+	172.4	32859911
AllCCS	[M+H-H2O]+	169.6	32859911
AllCCS	[M+NH4]+	175.0	32859911
AllCCS	[M+Na]+	175.7	32859911
AllCCS	[M-H]-	174.4	32859911
AllCCS	[M+Na-2H]-	174.3	32859911
AllCCS	[M+HCOO]-	174.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Mytilin A	COC1=C(CC(O)(CO)C\C1=N/C(CO)C(O)=O)NCC(O)=O	4054.0	Standard polar	33892256
Mytilin A	COC1=C(CC(O)(CO)C\C1=N/C(CO)C(O)=O)NCC(O)=O	2038.7	Standard non polar	33892256
Mytilin A	COC1=C(CC(O)(CO)C\C1=N/C(CO)C(O)=O)NCC(O)=O	2975.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Mytilin A,1TMS,isomer #1	COC1=C(NCC(=O)O)CC(CO)(O[Si](C)(C)C)C/C1=N\C(CO)C(=O)O	2872.9	Semi standard non polar	33892256
Mytilin A,1TMS,isomer #2	COC1=C(NCC(=O)O)CC(O)(CO[Si](C)(C)C)C/C1=N\C(CO)C(=O)O	2824.0	Semi standard non polar	33892256
Mytilin A,1TMS,isomer #3	COC1=C(NCC(=O)O)CC(O)(CO)C/C1=N\C(CO[Si](C)(C)C)C(=O)O	2830.7	Semi standard non polar	33892256
Mytilin A,1TMS,isomer #4	COC1=C(NCC(=O)O)CC(O)(CO)C/C1=N\C(CO)C(=O)O[Si](C)(C)C	2811.7	Semi standard non polar	33892256
Mytilin A,1TMS,isomer #5	COC1=C(NCC(=O)O[Si](C)(C)C)CC(O)(CO)C/C1=N\C(CO)C(=O)O	2830.2	Semi standard non polar	33892256
Mytilin A,1TMS,isomer #6	COC1=C(N(CC(=O)O)[Si](C)(C)C)CC(O)(CO)C/C1=N\C(CO)C(=O)O	2820.1	Semi standard non polar	33892256
Mytilin A,2TMS,isomer #1	COC1=C(NCC(=O)O[Si](C)(C)C)CC(CO)(O[Si](C)(C)C)C/C1=N\C(CO)C(=O)O	2817.2	Semi standard non polar	33892256
Mytilin A,2TMS,isomer #10	COC1=C(NCC(=O)O[Si](C)(C)C)CC(O)(CO)C/C1=N\C(CO[Si](C)(C)C)C(=O)O	2789.9	Semi standard non polar	33892256
Mytilin A,2TMS,isomer #11	COC1=C(NCC(=O)O)CC(O)(CO)C/C1=N\C(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C	2772.1	Semi standard non polar	33892256
Mytilin A,2TMS,isomer #12	COC1=C(N(CC(=O)O)[Si](C)(C)C)CC(O)(CO)C/C1=N\C(CO[Si](C)(C)C)C(=O)O	2779.2	Semi standard non polar	33892256
Mytilin A,2TMS,isomer #13	COC1=C(NCC(=O)O[Si](C)(C)C)CC(O)(CO)C/C1=N\C(CO)C(=O)O[Si](C)(C)C	2781.6	Semi standard non polar	33892256
Mytilin A,2TMS,isomer #14	COC1=C(N(CC(=O)O)[Si](C)(C)C)CC(O)(CO)C/C1=N\C(CO)C(=O)O[Si](C)(C)C	2770.0	Semi standard non polar	33892256
Mytilin A,2TMS,isomer #15	COC1=C(N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)CC(O)(CO)C/C1=N\C(CO)C(=O)O	2784.4	Semi standard non polar	33892256
Mytilin A,2TMS,isomer #2	COC1=C(NCC(=O)O)CC(CO[Si](C)(C)C)(O[Si](C)(C)C)C/C1=N\C(CO)C(=O)O	2806.1	Semi standard non polar	33892256
Mytilin A,2TMS,isomer #3	COC1=C(NCC(=O)O)CC(CO)(O[Si](C)(C)C)C/C1=N\C(CO[Si](C)(C)C)C(=O)O	2827.5	Semi standard non polar	33892256
Mytilin A,2TMS,isomer #4	COC1=C(NCC(=O)O)CC(CO)(O[Si](C)(C)C)C/C1=N\C(CO)C(=O)O[Si](C)(C)C	2807.7	Semi standard non polar	33892256
Mytilin A,2TMS,isomer #5	COC1=C(N(CC(=O)O)[Si](C)(C)C)CC(CO)(O[Si](C)(C)C)C/C1=N\C(CO)C(=O)O	2815.0	Semi standard non polar	33892256
Mytilin A,2TMS,isomer #6	COC1=C(NCC(=O)O[Si](C)(C)C)CC(O)(CO[Si](C)(C)C)C/C1=N\C(CO)C(=O)O	2791.4	Semi standard non polar	33892256
Mytilin A,2TMS,isomer #7	COC1=C(NCC(=O)O)CC(O)(CO[Si](C)(C)C)C/C1=N\C(CO[Si](C)(C)C)C(=O)O	2781.5	Semi standard non polar	33892256
Mytilin A,2TMS,isomer #8	COC1=C(NCC(=O)O)CC(O)(CO[Si](C)(C)C)C/C1=N\C(CO)C(=O)O[Si](C)(C)C	2787.6	Semi standard non polar	33892256
Mytilin A,2TMS,isomer #9	COC1=C(N(CC(=O)O)[Si](C)(C)C)CC(O)(CO[Si](C)(C)C)C/C1=N\C(CO)C(=O)O	2769.1	Semi standard non polar	33892256
Mytilin A,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(CO)C(=O)O	2766.8	Semi standard non polar	33892256
Mytilin A,3TMS,isomer #10	COC1=C(N(CC(=O)O)[Si](C)(C)C)CC(CO)(O[Si](C)(C)C)C/C1=N\C(CO)C(=O)O[Si](C)(C)C	2771.0	Semi standard non polar	33892256
Mytilin A,3TMS,isomer #11	COC1=C(NCC(=O)O[Si](C)(C)C)CC(O)(CO[Si](C)(C)C)C/C1=N\C(CO[Si](C)(C)C)C(=O)O	2765.6	Semi standard non polar	33892256
Mytilin A,3TMS,isomer #12	COC1=C(NCC(=O)O[Si](C)(C)C)CC(O)(CO[Si](C)(C)C)C/C1=N\C(CO)C(=O)O[Si](C)(C)C	2764.3	Semi standard non polar	33892256
Mytilin A,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(CO)C(=O)O	2730.6	Semi standard non polar	33892256
Mytilin A,3TMS,isomer #14	COC1=C(NCC(=O)O)CC(O)(CO[Si](C)(C)C)C/C1=N\C(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C	2752.2	Semi standard non polar	33892256
Mytilin A,3TMS,isomer #15	COC1=C(N(CC(=O)O)[Si](C)(C)C)CC(O)(CO[Si](C)(C)C)C/C1=N\C(CO[Si](C)(C)C)C(=O)O	2745.7	Semi standard non polar	33892256
Mytilin A,3TMS,isomer #16	COC1=C(N(CC(=O)O)[Si](C)(C)C)CC(O)(CO[Si](C)(C)C)C/C1=N\C(CO)C(=O)O[Si](C)(C)C	2741.9	Semi standard non polar	33892256
Mytilin A,3TMS,isomer #17	COC1=C(NCC(=O)O[Si](C)(C)C)CC(O)(CO)C/C1=N\C(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C	2737.8	Semi standard non polar	33892256
Mytilin A,3TMS,isomer #18	COC1=C(N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)CC(O)(CO)C/C1=N\C(CO[Si](C)(C)C)C(=O)O	2735.7	Semi standard non polar	33892256
Mytilin A,3TMS,isomer #19	COC1=C(N(CC(=O)O)[Si](C)(C)C)CC(O)(CO)C/C1=N\C(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C	2732.0	Semi standard non polar	33892256
Mytilin A,3TMS,isomer #2	COC1=C(NCC(=O)O[Si](C)(C)C)CC(CO)(O[Si](C)(C)C)C/C1=N\C(CO[Si](C)(C)C)C(=O)O	2782.9	Semi standard non polar	33892256
Mytilin A,3TMS,isomer #20	COC1=C(N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)CC(O)(CO)C/C1=N\C(CO)C(=O)O[Si](C)(C)C	2719.6	Semi standard non polar	33892256
Mytilin A,3TMS,isomer #3	COC1=C(NCC(=O)O[Si](C)(C)C)CC(CO)(O[Si](C)(C)C)C/C1=N\C(CO)C(=O)O[Si](C)(C)C	2770.7	Semi standard non polar	33892256
Mytilin A,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(CO)C(=O)O	2764.9	Semi standard non polar	33892256
Mytilin A,3TMS,isomer #5	COC1=C(NCC(=O)O)CC(CO[Si](C)(C)C)(O[Si](C)(C)C)C/C1=N\C(CO[Si](C)(C)C)C(=O)O	2776.3	Semi standard non polar	33892256
Mytilin A,3TMS,isomer #6	COC1=C(NCC(=O)O)CC(CO[Si](C)(C)C)(O[Si](C)(C)C)C/C1=N\C(CO)C(=O)O[Si](C)(C)C	2764.2	Semi standard non polar	33892256
Mytilin A,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(CO)C(=O)O	2755.3	Semi standard non polar	33892256
Mytilin A,3TMS,isomer #8	COC1=C(NCC(=O)O)CC(CO)(O[Si](C)(C)C)C/C1=N\C(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C	2768.3	Semi standard non polar	33892256
Mytilin A,3TMS,isomer #9	COC1=C(N(CC(=O)O)[Si](C)(C)C)CC(CO)(O[Si](C)(C)C)C/C1=N\C(CO[Si](C)(C)C)C(=O)O	2781.7	Semi standard non polar	33892256
Mytilin A,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(CO[Si](C)(C)C)C(=O)O	2741.9	Semi standard non polar	33892256
Mytilin A,4TMS,isomer #10	COC1=C(N(CC(=O)O)[Si](C)(C)C)CC(CO)(O[Si](C)(C)C)C/C1=N\C(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C	2745.1	Semi standard non polar	33892256
Mytilin A,4TMS,isomer #11	COC1=C(NCC(=O)O[Si](C)(C)C)CC(O)(CO[Si](C)(C)C)C/C1=N\C(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C	2744.1	Semi standard non polar	33892256
Mytilin A,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(CO[Si](C)(C)C)C(=O)O	2723.0	Semi standard non polar	33892256
Mytilin A,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(CO)C(=O)O[Si](C)(C)C	2728.3	Semi standard non polar	33892256
Mytilin A,4TMS,isomer #14	COC1=C(N(CC(=O)O)[Si](C)(C)C)CC(O)(CO[Si](C)(C)C)C/C1=N\C(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C	2728.8	Semi standard non polar	33892256
Mytilin A,4TMS,isomer #15	COC1=C(N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)CC(O)(CO)C/C1=N\C(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C	2707.9	Semi standard non polar	33892256
Mytilin A,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(CO)C(=O)O[Si](C)(C)C	2730.1	Semi standard non polar	33892256
Mytilin A,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(CO)C(=O)O	2717.4	Semi standard non polar	33892256
Mytilin A,4TMS,isomer #4	COC1=C(NCC(=O)O[Si](C)(C)C)CC(CO)(O[Si](C)(C)C)C/C1=N\C(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C	2739.3	Semi standard non polar	33892256
Mytilin A,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(CO[Si](C)(C)C)C(=O)O	2742.3	Semi standard non polar	33892256
Mytilin A,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(CO)C(=O)O[Si](C)(C)C	2743.0	Semi standard non polar	33892256
Mytilin A,4TMS,isomer #7	COC1=C(NCC(=O)O)CC(CO[Si](C)(C)C)(O[Si](C)(C)C)C/C1=N\C(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C	2728.5	Semi standard non polar	33892256
Mytilin A,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(CO[Si](C)(C)C)C(=O)O	2750.7	Semi standard non polar	33892256
Mytilin A,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(CO)C(=O)O[Si](C)(C)C	2738.9	Semi standard non polar	33892256
Mytilin A,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(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C	2713.8	Semi standard non polar	33892256
Mytilin A,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(CO[Si](C)(C)C)C(=O)O	2731.5	Semi standard non polar	33892256
Mytilin A,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(CO)C(=O)O[Si](C)(C)C	2725.6	Semi standard non polar	33892256
Mytilin A,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(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C	2729.1	Semi standard non polar	33892256
Mytilin A,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(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C	2725.1	Semi standard non polar	33892256
Mytilin A,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(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C	2714.8	Semi standard non polar	33892256
Mytilin A,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(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C	2737.9	Semi standard non polar	33892256
Mytilin A,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(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C	2783.7	Standard non polar	33892256
Mytilin A,1TBDMS,isomer #1	COC1=C(NCC(=O)O)CC(CO)(O[Si](C)(C)C(C)(C)C)C/C1=N\C(CO)C(=O)O	3057.2	Semi standard non polar	33892256
Mytilin A,1TBDMS,isomer #2	COC1=C(NCC(=O)O)CC(O)(CO[Si](C)(C)C(C)(C)C)C/C1=N\C(CO)C(=O)O	3031.9	Semi standard non polar	33892256
Mytilin A,1TBDMS,isomer #3	COC1=C(NCC(=O)O)CC(O)(CO)C/C1=N\C(CO[Si](C)(C)C(C)(C)C)C(=O)O	3025.5	Semi standard non polar	33892256
Mytilin A,1TBDMS,isomer #4	COC1=C(NCC(=O)O)CC(O)(CO)C/C1=N\C(CO)C(=O)O[Si](C)(C)C(C)(C)C	3043.3	Semi standard non polar	33892256
Mytilin A,1TBDMS,isomer #5	COC1=C(NCC(=O)O[Si](C)(C)C(C)(C)C)CC(O)(CO)C/C1=N\C(CO)C(=O)O	3077.1	Semi standard non polar	33892256
Mytilin A,1TBDMS,isomer #6	COC1=C(N(CC(=O)O)[Si](C)(C)C(C)(C)C)CC(O)(CO)C/C1=N\C(CO)C(=O)O	3062.7	Semi standard non polar	33892256
Mytilin A,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(CO)C(=O)O	3221.4	Semi standard non polar	33892256
Mytilin A,2TBDMS,isomer #10	COC1=C(NCC(=O)O[Si](C)(C)C(C)(C)C)CC(O)(CO)C/C1=N\C(CO[Si](C)(C)C(C)(C)C)C(=O)O	3195.5	Semi standard non polar	33892256
Mytilin A,2TBDMS,isomer #11	COC1=C(NCC(=O)O)CC(O)(CO)C/C1=N\C(CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3186.1	Semi standard non polar	33892256
Mytilin A,2TBDMS,isomer #12	COC1=C(N(CC(=O)O)[Si](C)(C)C(C)(C)C)CC(O)(CO)C/C1=N\C(CO[Si](C)(C)C(C)(C)C)C(=O)O	3212.6	Semi standard non polar	33892256
Mytilin A,2TBDMS,isomer #13	COC1=C(NCC(=O)O[Si](C)(C)C(C)(C)C)CC(O)(CO)C/C1=N\C(CO)C(=O)O[Si](C)(C)C(C)(C)C	3216.2	Semi standard non polar	33892256
Mytilin A,2TBDMS,isomer #14	COC1=C(N(CC(=O)O)[Si](C)(C)C(C)(C)C)CC(O)(CO)C/C1=N\C(CO)C(=O)O[Si](C)(C)C(C)(C)C	3213.0	Semi standard non polar	33892256
Mytilin A,2TBDMS,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(CO)C(=O)O	3240.9	Semi standard non polar	33892256
Mytilin A,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(CO)C(=O)O	3198.8	Semi standard non polar	33892256
Mytilin A,2TBDMS,isomer #3	COC1=C(NCC(=O)O)CC(CO)(O[Si](C)(C)C(C)(C)C)C/C1=N\C(CO[Si](C)(C)C(C)(C)C)C(=O)O	3195.8	Semi standard non polar	33892256
Mytilin A,2TBDMS,isomer #4	COC1=C(NCC(=O)O)CC(CO)(O[Si](C)(C)C(C)(C)C)C/C1=N\C(CO)C(=O)O[Si](C)(C)C(C)(C)C	3213.9	Semi standard non polar	33892256
Mytilin A,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(CO)C(=O)O	3233.3	Semi standard non polar	33892256
Mytilin A,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(CO)C(=O)O	3222.3	Semi standard non polar	33892256
Mytilin A,2TBDMS,isomer #7	COC1=C(NCC(=O)O)CC(O)(CO[Si](C)(C)C(C)(C)C)C/C1=N\C(CO[Si](C)(C)C(C)(C)C)C(=O)O	3170.5	Semi standard non polar	33892256
Mytilin A,2TBDMS,isomer #8	COC1=C(NCC(=O)O)CC(O)(CO[Si](C)(C)C(C)(C)C)C/C1=N\C(CO)C(=O)O[Si](C)(C)C(C)(C)C	3209.5	Semi standard non polar	33892256
Mytilin A,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(CO)C(=O)O	3224.0	Semi standard non polar	33892256
Mytilin A,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(CO)C(=O)O	3393.8	Semi standard non polar	33892256
Mytilin A,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(CO)C(=O)O[Si](C)(C)C(C)(C)C	3397.4	Semi standard non polar	33892256
Mytilin A,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(CO[Si](C)(C)C(C)(C)C)C(=O)O	3379.1	Semi standard non polar	33892256
Mytilin A,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(CO)C(=O)O[Si](C)(C)C(C)(C)C	3393.9	Semi standard non polar	33892256
Mytilin A,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(CO)C(=O)O	3418.1	Semi standard non polar	33892256
Mytilin A,3TBDMS,isomer #14	COC1=C(NCC(=O)O)CC(O)(CO[Si](C)(C)C(C)(C)C)C/C1=N\C(CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3374.4	Semi standard non polar	33892256
Mytilin A,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(CO[Si](C)(C)C(C)(C)C)C(=O)O	3386.4	Semi standard non polar	33892256
Mytilin A,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(CO)C(=O)O[Si](C)(C)C(C)(C)C	3394.2	Semi standard non polar	33892256
Mytilin A,3TBDMS,isomer #17	COC1=C(NCC(=O)O[Si](C)(C)C(C)(C)C)CC(O)(CO)C/C1=N\C(CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3366.9	Semi standard non polar	33892256
Mytilin A,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(CO[Si](C)(C)C(C)(C)C)C(=O)O	3393.6	Semi standard non polar	33892256
Mytilin A,3TBDMS,isomer #19	COC1=C(N(CC(=O)O)[Si](C)(C)C(C)(C)C)CC(O)(CO)C/C1=N\C(CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3377.8	Semi standard non polar	33892256
Mytilin A,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(CO[Si](C)(C)C(C)(C)C)C(=O)O	3377.4	Semi standard non polar	33892256
Mytilin A,3TBDMS,isomer #20	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(CO)C(=O)O[Si](C)(C)C(C)(C)C	3376.3	Semi standard non polar	33892256
Mytilin A,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(CO)C(=O)O[Si](C)(C)C(C)(C)C	3385.8	Semi standard non polar	33892256
Mytilin A,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(CO)C(=O)O	3415.2	Semi standard non polar	33892256
Mytilin A,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(CO[Si](C)(C)C(C)(C)C)C(=O)O	3373.2	Semi standard non polar	33892256
Mytilin A,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(CO)C(=O)O[Si](C)(C)C(C)(C)C	3386.5	Semi standard non polar	33892256
Mytilin A,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(CO)C(=O)O	3413.7	Semi standard non polar	33892256
Mytilin A,3TBDMS,isomer #8	COC1=C(NCC(=O)O)CC(CO)(O[Si](C)(C)C(C)(C)C)C/C1=N\C(CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3377.0	Semi standard non polar	33892256
Mytilin A,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(CO[Si](C)(C)C(C)(C)C)C(=O)O	3403.7	Semi standard non polar	33892256
Mytilin A,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(CO[Si](C)(C)C(C)(C)C)C(=O)O	3560.1	Semi standard non polar	33892256
Mytilin A,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(CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3578.1	Semi standard non polar	33892256
Mytilin A,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(CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3540.3	Semi standard non polar	33892256
Mytilin A,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(CO[Si](C)(C)C(C)(C)C)C(=O)O	3580.9	Semi standard non polar	33892256
Mytilin A,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(CO)C(=O)O[Si](C)(C)C(C)(C)C	3564.8	Semi standard non polar	33892256
Mytilin A,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(CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3572.2	Semi standard non polar	33892256
Mytilin A,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(CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3545.8	Semi standard non polar	33892256
Mytilin A,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(CO)C(=O)O[Si](C)(C)C(C)(C)C	3562.7	Semi standard non polar	33892256
Mytilin A,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(CO)C(=O)O	3595.7	Semi standard non polar	33892256
Mytilin A,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(CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3523.1	Semi standard non polar	33892256
Mytilin A,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(CO[Si](C)(C)C(C)(C)C)C(=O)O	3581.1	Semi standard non polar	33892256
Mytilin A,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(CO)C(=O)O[Si](C)(C)C(C)(C)C	3566.0	Semi standard non polar	33892256
Mytilin A,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(CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3555.7	Semi standard non polar	33892256
Mytilin A,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(CO[Si](C)(C)C(C)(C)C)C(=O)O	3596.6	Semi standard non polar	33892256
Mytilin A,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(CO)C(=O)O[Si](C)(C)C(C)(C)C	3582.7	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 A GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ug0-2494000000-041c24e3e329c581e2ff	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mytilin A GC-MS (5 TMS) - 70eV, Positive	splash10-004i-1201059000-947ea24329ead2b7319e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mytilin A 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 A 10V, Positive-QTOF	splash10-0159-0069000000-daacd7451d136280c616	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mytilin A 20V, Positive-QTOF	splash10-014r-1091000000-4f9f7808e43affac7cd7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mytilin A 40V, Positive-QTOF	splash10-1000-6790000000-0baa371887ccd5971542	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mytilin A 10V, Negative-QTOF	splash10-001i-0189000000-0a978e3138ceff2f82df	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mytilin A 20V, Negative-QTOF	splash10-05o0-0192000000-748e897378d9c2a335a6	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mytilin A 40V, Negative-QTOF	splash10-00g3-9550000000-d9352c8ca8f8596a1756	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mytilin A 10V, Negative-QTOF	splash10-001i-0059000000-fdaecd1e34cf48042fde	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mytilin A 20V, Negative-QTOF	splash10-00c1-0391000000-887253b80d6f487e0114	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mytilin A 40V, Negative-QTOF	splash10-052b-3980000000-52d8a3e72432f4c70e0a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mytilin A 10V, Positive-QTOF	splash10-001i-0009000000-c45761d1b7743fe1b97e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mytilin A 20V, Positive-QTOF	splash10-00p1-3093000000-7704833dac9fa7c67dec	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mytilin A 40V, Positive-QTOF	splash10-03dr-8291000000-552e4099a479c2793654	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018494

KNApSAcK ID

C00054306

Chemspider ID

35014710

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

Not Available

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 A (HMDB0039002)

MOL for HMDB0039002 (Mytilin A)

3D MOL for HMDB0039002 (Mytilin A)

3D SDF for HMDB0039002 (Mytilin A)

3D-SDF for HMDB0039002 (Mytilin A)

PDB for HMDB0039002 (Mytilin A)

3D PDB for HMDB0039002 (Mytilin A)

SMILES for HMDB0039002 (Mytilin A)

INCHI for HMDB0039002 (Mytilin A)

Structure for HMDB0039002 (Mytilin A)

3D Structure for HMDB0039002 (Mytilin A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra