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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:42:48 UTC

Update Date

2022-03-07 02:53:54 UTC

HMDB ID

HMDB0033939

Secondary Accession Numbers

HMDB33939

Metabolite Identification

Common Name

Domoic acid

Description

Domoic acid, also known as domoate, belongs to the class of organic compounds known as kainoids. These are non-proteigenous amino acids with a structure characterized by the presence of a pyrrolidine ring bearing two dicarboxylic acid groups. Based on a literature review a significant number of articles have been published on Domoic acid.

Structure

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

HMDB0033939
     RDKit          3D
Domoic acid
 43 43  0  0  0  0  0  0  0  0999 V2000
   -0.2691    2.3296    0.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0111    0.9262   -0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2358    0.4291    0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2511    1.2415    0.7407 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4852    0.8280    0.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9631   -0.5036    0.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2494   -0.2884   -0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4307   -1.2647    1.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8874   -2.3417    2.0586 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4635   -0.7583    2.5125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9973    0.1013   -0.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4564   -1.2967   -1.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6488   -2.0655   -1.3812 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7910   -1.3995   -0.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6849   -0.9690   -1.8264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4138   -1.1931   -3.0203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8520   -0.3028   -1.5318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2149   -0.2519    0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1200    0.8642    0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3447    0.4286    1.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4705   -0.7656    1.4726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3536    1.3198    1.4305 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5924    2.9945    0.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1634    2.7565   -0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3885    2.3575    1.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4154   -0.5804   -0.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0081    2.2322    1.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2094    1.5003    1.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2566   -1.0845   -0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0084    0.5366   -0.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4948   -1.2064   -0.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0458   -0.0371    0.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3744   -1.1998    2.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2622    0.5154   -1.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2355   -1.2947   -1.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0426   -1.7994   -0.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7411   -2.1239   -2.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2641   -2.1283   -0.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6299   -0.8440   -1.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9037   -0.6921    1.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3710    1.5360   -0.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5988    1.5243    1.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6358    1.9696    0.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
  2 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 18 11  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  4 27  1  0
  5 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  7 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 14 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
 22 43  1  0
M  END


  Mrv0541 05061310322D          

 22 22  0  0  0  0            999 V2000
   -0.0288    2.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558    1.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5311    2.0960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8405    1.9462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  2  0  0  0  0
  8  1  1  0  0  0  0
  8  4  2  0  0  0  0
  9  2  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12  6  1  0  0  0  0
 13 10  1  0  0  0  0
 14  9  1  0  0  0  0
 15 13  1  0  0  0  0
 16  7  1  0  0  0  0
 16 13  1  0  0  0  0
 17 12  2  0  0  0  0
 18 12  1  0  0  0  0
 19 14  2  0  0  0  0
 20 14  1  0  0  0  0
 21 15  2  0  0  0  0
 22 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033939

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(\C=C/C=C(\C)C1CNC(C1CC(O)=O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h3-5,9-11,13,16H,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/b5-3-,8-4+

> <INCHI_KEY>
VZFRNCSOCOPNDB-VOGDQUTBSA-N

> <FORMULA>
C15H21NO6

> <MOLECULAR_WEIGHT>
311.3303

> <EXACT_MASS>
311.136887409

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
31.37279727505174

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(2E,4Z)-6-carboxy-6-methylhexa-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-0.23

> <JCHEM_LOGP>
-1.7909643388701357

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.2155932749753955

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.682276677553546

> <JCHEM_PKA_STRONGEST_BASIC>
11.590344822229435

> <JCHEM_POLAR_SURFACE_AREA>
123.93000000000002

> <JCHEM_REFRACTIVITY>
79.03399999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(2E,4Z)-6-carboxy-6-methylhexa-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033939
     RDKit          3D
Domoic acid
 43 43  0  0  0  0  0  0  0  0999 V2000
   -0.2691    2.3296    0.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0111    0.9262   -0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2358    0.4291    0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2511    1.2415    0.7407 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4852    0.8280    0.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9631   -0.5036    0.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2494   -0.2884   -0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4307   -1.2647    1.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8874   -2.3417    2.0586 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4635   -0.7583    2.5125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9973    0.1013   -0.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4564   -1.2967   -1.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6488   -2.0655   -1.3812 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7910   -1.3995   -0.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6849   -0.9690   -1.8264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4138   -1.1931   -3.0203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8520   -0.3028   -1.5318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2149   -0.2519    0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1200    0.8642    0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3447    0.4286    1.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4705   -0.7656    1.4726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3536    1.3198    1.4305 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5924    2.9945    0.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1634    2.7565   -0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3885    2.3575    1.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4154   -0.5804   -0.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0081    2.2322    1.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2094    1.5003    1.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2566   -1.0845   -0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0084    0.5366   -0.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4948   -1.2064   -0.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0458   -0.0371    0.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3744   -1.1998    2.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2622    0.5154   -1.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2355   -1.2947   -1.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0426   -1.7994   -0.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7411   -2.1239   -2.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2641   -2.1283   -0.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6299   -0.8440   -1.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9037   -0.6921    1.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3710    1.5360   -0.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5988    1.5243    1.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6358    1.9696    0.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
  2 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 18 11  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  4 27  1  0
  5 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  7 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 14 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
 22 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      -0.054   4.775   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.394   6.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.393   5.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.393   4.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.727   6.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.651   1.651   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.061   5.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.971   3.157   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.061   4.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       1.830  -0.290   0.000  0.00  0.00           N+0
HETATM   17  O   UNK     0      -0.991   3.913   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -3.436   3.633   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       6.394   3.620   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       3.727   3.620   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       0.011  -2.943   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -2.147  -1.375   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    9                                                            
CONECT    3    4    5                                                       
CONECT    4    3    8                                                       
CONECT    5    3    9                                                       
CONECT    6   10   12                                                       
CONECT    7   11   16                                                       
CONECT    8    1    4   11                                                  
CONECT    9    2    5   14                                                  
CONECT   10    6   11   13                                                  
CONECT   11    7    8   10                                                  
CONECT   12    6   17   18                                                  
CONECT   13   10   15   16                                                  
CONECT   14    9   19   20                                                  
CONECT   15   13   21   22                                                  
CONECT   16    7   13                                                       
CONECT   17   12                                                            
CONECT   18   12                                                            
CONECT   19   14                                                            
CONECT   20   14                                                            
CONECT   21   15                                                            
CONECT   22   15                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   44    0
END

COMPND    HMDB0033939
HETATM    1  C1  UNL     1      -0.269   2.330   0.375  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.011   0.926  -0.077  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.236   0.429   0.110  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.251   1.242   0.741  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.485   0.828   0.955  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.963  -0.504   0.575  1.00  0.00           C  
HETATM    7  C7  UNL     1       5.249  -0.288  -0.261  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.431  -1.265   1.761  1.00  0.00           C  
HETATM    9  O1  UNL     1       3.887  -2.342   2.059  1.00  0.00           O  
HETATM   10  O2  UNL     1       5.463  -0.758   2.512  1.00  0.00           O  
HETATM   11  C9  UNL     1      -0.997   0.101  -0.726  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.456  -1.297  -1.022  1.00  0.00           C  
HETATM   13  N1  UNL     1      -1.649  -2.066  -1.381  1.00  0.00           N  
HETATM   14  C11 UNL     1      -2.791  -1.400  -0.762  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.685  -0.969  -1.826  1.00  0.00           C  
HETATM   16  O3  UNL     1      -3.414  -1.193  -3.020  1.00  0.00           O  
HETATM   17  O4  UNL     1      -4.852  -0.303  -1.532  1.00  0.00           O  
HETATM   18  C13 UNL     1      -2.215  -0.252   0.054  1.00  0.00           C  
HETATM   19  C14 UNL     1      -3.120   0.864   0.322  1.00  0.00           C  
HETATM   20  C15 UNL     1      -4.345   0.429   1.103  1.00  0.00           C  
HETATM   21  O5  UNL     1      -4.470  -0.766   1.473  1.00  0.00           O  
HETATM   22  O6  UNL     1      -5.354   1.320   1.430  1.00  0.00           O  
HETATM   23  H1  UNL     1       0.592   2.995   0.070  1.00  0.00           H  
HETATM   24  H2  UNL     1      -1.163   2.757  -0.132  1.00  0.00           H  
HETATM   25  H3  UNL     1      -0.389   2.358   1.448  1.00  0.00           H  
HETATM   26  H4  UNL     1       1.415  -0.580  -0.239  1.00  0.00           H  
HETATM   27  H5  UNL     1       2.008   2.232   1.071  1.00  0.00           H  
HETATM   28  H6  UNL     1       4.209   1.500   1.442  1.00  0.00           H  
HETATM   29  H7  UNL     1       3.257  -1.084  -0.024  1.00  0.00           H  
HETATM   30  H8  UNL     1       5.008   0.537  -0.948  1.00  0.00           H  
HETATM   31  H9  UNL     1       5.495  -1.206  -0.814  1.00  0.00           H  
HETATM   32  H10 UNL     1       6.046  -0.037   0.467  1.00  0.00           H  
HETATM   33  H11 UNL     1       6.374  -1.200   2.557  1.00  0.00           H  
HETATM   34  H12 UNL     1      -1.262   0.515  -1.748  1.00  0.00           H  
HETATM   35  H13 UNL     1       0.235  -1.295  -1.863  1.00  0.00           H  
HETATM   36  H14 UNL     1      -0.043  -1.799  -0.143  1.00  0.00           H  
HETATM   37  H15 UNL     1      -1.741  -2.124  -2.416  1.00  0.00           H  
HETATM   38  H16 UNL     1      -3.264  -2.128  -0.076  1.00  0.00           H  
HETATM   39  H17 UNL     1      -5.630  -0.844  -1.169  1.00  0.00           H  
HETATM   40  H18 UNL     1      -1.904  -0.692   1.041  1.00  0.00           H  
HETATM   41  H19 UNL     1      -3.371   1.536  -0.506  1.00  0.00           H  
HETATM   42  H20 UNL     1      -2.599   1.524   1.095  1.00  0.00           H  
HETATM   43  H21 UNL     1      -5.636   1.970   0.697  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3    3   11
CONECT    3    4   26
CONECT    4    5    5   27
CONECT    5    6   28
CONECT    6    7    8   29
CONECT    7   30   31   32
CONECT    8    9    9   10
CONECT   10   33
CONECT   11   12   18   34
CONECT   12   13   35   36
CONECT   13   14   37
CONECT   14   15   18   38
CONECT   15   16   16   17
CONECT   17   39
CONECT   18   19   40
CONECT   19   20   41   42
CONECT   20   21   21   22
CONECT   22   43
END

HMDB0033939
     RDKit          3D
Domoic acid
 43 43  0  0  0  0  0  0  0  0999 V2000
   -0.2691    2.3296    0.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0111    0.9262   -0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2358    0.4291    0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2511    1.2415    0.7407 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4852    0.8280    0.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9631   -0.5036    0.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2494   -0.2884   -0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4307   -1.2647    1.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8874   -2.3417    2.0586 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4635   -0.7583    2.5125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9973    0.1013   -0.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4564   -1.2967   -1.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6488   -2.0655   -1.3812 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7910   -1.3995   -0.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6849   -0.9690   -1.8264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4138   -1.1931   -3.0203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8520   -0.3028   -1.5318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2149   -0.2519    0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1200    0.8642    0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3447    0.4286    1.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4705   -0.7656    1.4726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3536    1.3198    1.4305 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5924    2.9945    0.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1634    2.7565   -0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3885    2.3575    1.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4154   -0.5804   -0.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0081    2.2322    1.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2094    1.5003    1.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2566   -1.0845   -0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0084    0.5366   -0.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4948   -1.2064   -0.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0458   -0.0371    0.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3744   -1.1998    2.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2622    0.5154   -1.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2355   -1.2947   -1.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0426   -1.7994   -0.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7411   -2.1239   -2.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2641   -2.1283   -0.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6299   -0.8440   -1.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9037   -0.6921    1.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3710    1.5360   -0.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5988    1.5243    1.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6358    1.9696    0.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
  2 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 18 11  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  4 27  1  0
  5 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  7 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 14 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
 22 43  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Domoate	Generator
2-Carboxy-4-(5-carboxy-1-methyl-1,3-hexadienyl)-3-pyrrolidineacetic acid, 9ci	HMDB
4-[(4Z)-6-Carboxy-6-methylhexa-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylate	HMDB
Domoic acid, sodium salt	HMDB
2 alpha-Carboxy-4 beta-(5-carboxy-1-methyl-1,3 beta-hexadienyl)-3-pyrrolidineacetic acid	HMDB

Chemical Formula

C₁₅H₂₁NO₆

Average Molecular Weight

311.3303

Monoisotopic Molecular Weight

311.136887409

IUPAC Name

4-[(2E,4Z)-6-carboxy-6-methylhexa-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid

Traditional Name

4-[(2E,4Z)-6-carboxy-6-methylhexa-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid

CAS Registry Number

14277-97-5

SMILES

CC(\C=C/C=C(\C)C1CNC(C1CC(O)=O)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h3-5,9-11,13,16H,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/b5-3-,8-4+

InChI Key

VZFRNCSOCOPNDB-VOGDQUTBSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as kainoids. These are non-proteigenous amino acids with a structure characterized by the presence of a pyrrolidine ring bearing two dicarboxylic acid groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Kainoids

Alternative Parents

Substituents

Kainoid skeleton
Proline or derivatives
Alpha-amino acid
Alpha-amino acid or derivatives
Tricarboxylic acid or derivatives
Pyrrolidine carboxylic acid
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine
Amino acid
Azacycle
Secondary amine
Secondary aliphatic amine
Carboxylic acid
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Carbonyl group
Amine
Organic oxygen compound
Organic nitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Mollusks (FooDB: FOOD00868)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	213 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	515.3 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.76 g/L	ALOGPS
logP	-0.23	ALOGPS
logP	-1.8	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	1.68	ChemAxon
pKa (Strongest Basic)	11.59	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	123.93 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	79.03 m³·mol⁻¹	ChemAxon
Polarizability	31.37 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	172.733	31661259
DarkChem	[M-H]-	169.663	31661259
DeepCCS	[M+H]+	171.066	30932474
DeepCCS	[M-H]-	168.708	30932474
DeepCCS	[M-2H]-	201.594	30932474
DeepCCS	[M+Na]+	177.159	30932474
AllCCS	[M+H]+	173.5	32859911
AllCCS	[M+H-H2O]+	170.4	32859911
AllCCS	[M+NH4]+	176.4	32859911
AllCCS	[M+Na]+	177.2	32859911
AllCCS	[M-H]-	173.7	32859911
AllCCS	[M+Na-2H]-	174.1	32859911
AllCCS	[M+HCOO]-	174.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Domoic acid	CC(\C=C/C=C(\C)C1CNC(C1CC(O)=O)C(O)=O)C(O)=O	4549.2	Standard polar	33892256
Domoic acid	CC(\C=C/C=C(\C)C1CNC(C1CC(O)=O)C(O)=O)C(O)=O	2353.3	Standard non polar	33892256
Domoic acid	CC(\C=C/C=C(\C)C1CNC(C1CC(O)=O)C(O)=O)C(O)=O	2569.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Domoic acid,1TMS,isomer #1	C/C(=C\C=C/C(C)C(=O)O)C1CNC(C(=O)O)C1CC(=O)O[Si](C)(C)C	2696.5	Semi standard non polar	33892256
Domoic acid,1TMS,isomer #2	C/C(=C\C=C/C(C)C(=O)O)C1CNC(C(=O)O[Si](C)(C)C)C1CC(=O)O	2682.0	Semi standard non polar	33892256
Domoic acid,1TMS,isomer #3	C/C(=C\C=C/C(C)C(=O)O[Si](C)(C)C)C1CNC(C(=O)O)C1CC(=O)O	2715.7	Semi standard non polar	33892256
Domoic acid,1TMS,isomer #4	C/C(=C\C=C/C(C)C(=O)O)C1CN([Si](C)(C)C)C(C(=O)O)C1CC(=O)O	2695.3	Semi standard non polar	33892256
Domoic acid,2TMS,isomer #1	C/C(=C\C=C/C(C)C(=O)O[Si](C)(C)C)C1CNC(C(=O)O)C1CC(=O)O[Si](C)(C)C	2710.3	Semi standard non polar	33892256
Domoic acid,2TMS,isomer #2	C/C(=C\C=C/C(C)C(=O)O)C1CNC(C(=O)O[Si](C)(C)C)C1CC(=O)O[Si](C)(C)C	2663.2	Semi standard non polar	33892256
Domoic acid,2TMS,isomer #3	C/C(=C\C=C/C(C)C(=O)O)C1CN([Si](C)(C)C)C(C(=O)O)C1CC(=O)O[Si](C)(C)C	2702.1	Semi standard non polar	33892256
Domoic acid,2TMS,isomer #4	C/C(=C\C=C/C(C)C(=O)O[Si](C)(C)C)C1CNC(C(=O)O[Si](C)(C)C)C1CC(=O)O	2693.4	Semi standard non polar	33892256
Domoic acid,2TMS,isomer #5	C/C(=C\C=C/C(C)C(=O)O)C1CN([Si](C)(C)C)C(C(=O)O[Si](C)(C)C)C1CC(=O)O	2721.9	Semi standard non polar	33892256
Domoic acid,2TMS,isomer #6	C/C(=C\C=C/C(C)C(=O)O[Si](C)(C)C)C1CN([Si](C)(C)C)C(C(=O)O)C1CC(=O)O	2743.8	Semi standard non polar	33892256
Domoic acid,3TMS,isomer #1	C/C(=C\C=C/C(C)C(=O)O[Si](C)(C)C)C1CNC(C(=O)O[Si](C)(C)C)C1CC(=O)O[Si](C)(C)C	2672.4	Semi standard non polar	33892256
Domoic acid,3TMS,isomer #2	C/C(=C\C=C/C(C)C(=O)O[Si](C)(C)C)C1CN([Si](C)(C)C)C(C(=O)O)C1CC(=O)O[Si](C)(C)C	2696.4	Semi standard non polar	33892256
Domoic acid,3TMS,isomer #3	C/C(=C\C=C/C(C)C(=O)O)C1CN([Si](C)(C)C)C(C(=O)O[Si](C)(C)C)C1CC(=O)O[Si](C)(C)C	2675.7	Semi standard non polar	33892256
Domoic acid,3TMS,isomer #4	C/C(=C\C=C/C(C)C(=O)O[Si](C)(C)C)C1CN([Si](C)(C)C)C(C(=O)O[Si](C)(C)C)C1CC(=O)O	2730.4	Semi standard non polar	33892256
Domoic acid,4TMS,isomer #1	C/C(=C\C=C/C(C)C(=O)O[Si](C)(C)C)C1CN([Si](C)(C)C)C(C(=O)O[Si](C)(C)C)C1CC(=O)O[Si](C)(C)C	2682.1	Semi standard non polar	33892256
Domoic acid,4TMS,isomer #1	C/C(=C\C=C/C(C)C(=O)O[Si](C)(C)C)C1CN([Si](C)(C)C)C(C(=O)O[Si](C)(C)C)C1CC(=O)O[Si](C)(C)C	2713.1	Standard non polar	33892256
Domoic acid,1TBDMS,isomer #1	C/C(=C\C=C/C(C)C(=O)O)C1CNC(C(=O)O)C1CC(=O)O[Si](C)(C)C(C)(C)C	2968.2	Semi standard non polar	33892256
Domoic acid,1TBDMS,isomer #2	C/C(=C\C=C/C(C)C(=O)O)C1CNC(C(=O)O[Si](C)(C)C(C)(C)C)C1CC(=O)O	2948.1	Semi standard non polar	33892256
Domoic acid,1TBDMS,isomer #3	C/C(=C\C=C/C(C)C(=O)O[Si](C)(C)C(C)(C)C)C1CNC(C(=O)O)C1CC(=O)O	2993.3	Semi standard non polar	33892256
Domoic acid,1TBDMS,isomer #4	C/C(=C\C=C/C(C)C(=O)O)C1CN([Si](C)(C)C(C)(C)C)C(C(=O)O)C1CC(=O)O	2951.5	Semi standard non polar	33892256
Domoic acid,2TBDMS,isomer #1	C/C(=C\C=C/C(C)C(=O)O[Si](C)(C)C(C)(C)C)C1CNC(C(=O)O)C1CC(=O)O[Si](C)(C)C(C)(C)C	3186.6	Semi standard non polar	33892256
Domoic acid,2TBDMS,isomer #2	C/C(=C\C=C/C(C)C(=O)O)C1CNC(C(=O)O[Si](C)(C)C(C)(C)C)C1CC(=O)O[Si](C)(C)C(C)(C)C	3143.5	Semi standard non polar	33892256
Domoic acid,2TBDMS,isomer #3	C/C(=C\C=C/C(C)C(=O)O)C1CN([Si](C)(C)C(C)(C)C)C(C(=O)O)C1CC(=O)O[Si](C)(C)C(C)(C)C	3167.5	Semi standard non polar	33892256
Domoic acid,2TBDMS,isomer #4	C/C(=C\C=C/C(C)C(=O)O[Si](C)(C)C(C)(C)C)C1CNC(C(=O)O[Si](C)(C)C(C)(C)C)C1CC(=O)O	3159.4	Semi standard non polar	33892256
Domoic acid,2TBDMS,isomer #5	C/C(=C\C=C/C(C)C(=O)O)C1CN([Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)C1CC(=O)O	3179.1	Semi standard non polar	33892256
Domoic acid,2TBDMS,isomer #6	C/C(=C\C=C/C(C)C(=O)O[Si](C)(C)C(C)(C)C)C1CN([Si](C)(C)C(C)(C)C)C(C(=O)O)C1CC(=O)O	3206.1	Semi standard non polar	33892256
Domoic acid,3TBDMS,isomer #1	C/C(=C\C=C/C(C)C(=O)O[Si](C)(C)C(C)(C)C)C1CNC(C(=O)O[Si](C)(C)C(C)(C)C)C1CC(=O)O[Si](C)(C)C(C)(C)C	3351.9	Semi standard non polar	33892256
Domoic acid,3TBDMS,isomer #2	C/C(=C\C=C/C(C)C(=O)O[Si](C)(C)C(C)(C)C)C1CN([Si](C)(C)C(C)(C)C)C(C(=O)O)C1CC(=O)O[Si](C)(C)C(C)(C)C	3392.2	Semi standard non polar	33892256
Domoic acid,3TBDMS,isomer #3	C/C(=C\C=C/C(C)C(=O)O)C1CN([Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)C1CC(=O)O[Si](C)(C)C(C)(C)C	3353.9	Semi standard non polar	33892256
Domoic acid,3TBDMS,isomer #4	C/C(=C\C=C/C(C)C(=O)O[Si](C)(C)C(C)(C)C)C1CN([Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)C1CC(=O)O	3393.6	Semi standard non polar	33892256
Domoic acid,4TBDMS,isomer #1	C/C(=C\C=C/C(C)C(=O)O[Si](C)(C)C(C)(C)C)C1CN([Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)C1CC(=O)O[Si](C)(C)C(C)(C)C	3533.1	Semi standard non polar	33892256
Domoic acid,4TBDMS,isomer #1	C/C(=C\C=C/C(C)C(=O)O[Si](C)(C)C(C)(C)C)C1CN([Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)C1CC(=O)O[Si](C)(C)C(C)(C)C	3488.1	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Domoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-1190000000-0f032ae6ba67e85569d1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Domoic acid GC-MS (3 TMS) - 70eV, Positive	splash10-03dr-7022930000-d481676ec3cd8f81e0f2	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Domoic acid 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 - Domoic acid 10V, Positive-QTOF	splash10-02td-0091000000-5c1af032e2a414093d32	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Domoic acid 20V, Positive-QTOF	splash10-00xv-0290000000-3132996b9c637bd2d17c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Domoic acid 40V, Positive-QTOF	splash10-00fu-2950000000-da1336086e7683eca375	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Domoic acid 10V, Negative-QTOF	splash10-03xr-0095000000-a9ef2070f6c85aca77f8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Domoic acid 20V, Negative-QTOF	splash10-0300-0091000000-a75b1fa12139c14df40a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Domoic acid 40V, Negative-QTOF	splash10-00di-8090000000-2a54baf57b36bcd8bc7b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Domoic acid 10V, Positive-QTOF	splash10-03di-0397000000-b7d0fe55c6c974e1f0c9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Domoic acid 20V, Positive-QTOF	splash10-014i-0490000000-13675d00d78272887b6f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Domoic acid 40V, Positive-QTOF	splash10-0kdl-8960000000-ec13c78f91642fefe9f1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Domoic acid 10V, Negative-QTOF	splash10-03di-0049000000-c759361a83dda185d403	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Domoic acid 20V, Negative-QTOF	splash10-0aba-4090000000-178917029ca95263d8ae	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Domoic acid 40V, Negative-QTOF	splash10-0006-9420000000-8ba7cd4addebc77d8fbc	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)	2021-09-25	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

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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Domoic acid

METLIN ID

Not Available

PubChem Compound

54601877

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1839381

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 Domoic acid (HMDB0033939)

MOL for HMDB0033939 (Domoic acid)

3D MOL for HMDB0033939 (Domoic acid)

3D SDF for HMDB0033939 (Domoic acid)

3D-SDF for HMDB0033939 (Domoic acid)

PDB for HMDB0033939 (Domoic acid)

3D PDB for HMDB0033939 (Domoic acid)

SMILES for HMDB0033939 (Domoic acid)

INCHI for HMDB0033939 (Domoic acid)

Structure for HMDB0033939 (Domoic acid)

3D Structure for HMDB0033939 (Domoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra