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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 23:39:56 UTC

Update Date

2021-09-26 23:18:05 UTC

HMDB ID

HMDB0260131

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(2S,3S,4S)-4-[(6S)-6-Carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid

Description

4-(6-carboxy-6-methylhexa-2,4-dien-2-yl)-3-(carboxymethyl)pyrrolidine-2-carboxylic acid 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 very few articles have been published on 4-(6-carboxy-6-methylhexa-2,4-dien-2-yl)-3-(carboxymethyl)pyrrolidine-2-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2s,3s,4s)-4-[(6s)-6-carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2S,3S,4S)-4-[(6S)-6-Carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0260131
     RDKit          3D
(2S,3S,4S)-4-[(6S)-6-Carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine...
 43 43  0  0  0  0  0  0  0  0999 V2000
    0.2219   -1.1265    1.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0764   -0.4016   -0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2363   -0.0480   -0.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5399   -0.3521   -0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6566   -0.0036   -0.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9678   -0.3233   -0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7287   -1.0342    1.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7445    0.9042    0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1153    1.1982    1.4202 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0875    1.7759   -0.7708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1513   -0.0664   -0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9579   -1.1425   -1.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3538   -0.6526   -1.3118 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1730    0.8055   -1.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3676    1.5664   -0.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5402    1.1263   -0.9814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2356    2.9543   -0.7607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1710    0.7842   -0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8554    0.3617    1.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6637   -0.8305    1.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2145   -1.9995    1.2625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0808   -0.7725    1.2948 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7342   -2.1106    0.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6693   -1.4076    1.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1853   -0.3422    1.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2463   -2.0187    1.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4876    2.4889   -1.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8500    0.6021   -1.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8260   -2.1512   -0.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7473   -1.1926   -2.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8656   -0.8678   -2.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5742    1.1123   -2.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1802    3.5928   -1.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8261    1.8480    0.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5496    1.2408    1.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2002    0.3584    2.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6621   -1.2480    0.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  3
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M  END


  Mrv1533004231521442D          

 22 22  0  0  0  0            999 V2000
    1.2822    4.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    4.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1467    2.3518    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
    1.2352    0.6294    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
    0.1553   -0.1553    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
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974    0.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2820    0.5872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3297   -0.8227    0.0000 C   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
    2.7112    4.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    5.6518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256    4.4143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
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 17 19  1  0  0  0  0
  2 20  1  0  0  0  0
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 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0260131

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C=CC=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)

> <INCHI_KEY>
VZFRNCSOCOPNDB-UHFFFAOYSA-N

> <FORMULA>
C15H21NO6

> <MOLECULAR_WEIGHT>
311.334

> <EXACT_MASS>
311.1368874

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
31.38838409284906

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(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>
79.03399999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.59e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0260131
     RDKit          3D
(2S,3S,4S)-4-[(6S)-6-Carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine...
 43 43  0  0  0  0  0  0  0  0999 V2000
    0.2219   -1.1265    1.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0764   -0.4016   -0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2363   -0.0480   -0.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5399   -0.3521   -0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6566   -0.0036   -0.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9678   -0.3233   -0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7287   -1.0342    1.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7445    0.9042    0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1153    1.1982    1.4202 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0875    1.7759   -0.7708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1513   -0.0664   -0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9579   -1.1425   -1.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3538   -0.6526   -1.3118 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1730    0.8055   -1.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3676    1.5664   -0.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5402    1.1263   -0.9814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2356    2.9543   -0.7607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1710    0.7842   -0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8554    0.3617    1.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6637   -0.8305    1.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2145   -1.9995    1.2625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0808   -0.7725    1.2948 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7342   -2.1106    0.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8610   -0.5615    1.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6693   -1.4076    1.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2512    0.4908   -1.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5653   -0.8929    0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6621   -1.2480    0.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
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 15 16  2  0
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 18 11  1  0
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  1 25  1  0
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 17 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
 22 43  1  0
M  END

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0       2.393   9.010   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.727   8.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.727   6.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.393   5.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.393   4.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.274   4.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       1.830  -0.290   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.651   1.651   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.795   0.620   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.260   1.096   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -2.475  -0.886   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.011  -2.943   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -2.147  -1.375   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.061   9.010   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.061  10.550   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       6.395   8.240   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   20                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   17                                                  
CONECT   12   11    8   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   11   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20    2   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   44    0
END

COMPND    HMDB0260131
HETATM    1  C1  UNL     1       0.222  -1.127   1.219  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.076  -0.402  -0.049  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.236  -0.048  -0.630  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.540  -0.352  -0.060  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.657  -0.004  -0.630  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.968  -0.323  -0.032  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.729  -1.034   1.285  1.00  0.00           C  
HETATM    8  C8  UNL     1       5.745   0.904   0.256  1.00  0.00           C  
HETATM    9  O1  UNL     1       6.115   1.198   1.420  1.00  0.00           O  
HETATM   10  O2  UNL     1       6.088   1.776  -0.771  1.00  0.00           O  
HETATM   11  C9  UNL     1      -1.151  -0.066  -0.674  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.958  -1.143  -1.340  1.00  0.00           C  
HETATM   13  N1  UNL     1      -3.354  -0.653  -1.312  1.00  0.00           N  
HETATM   14  C11 UNL     1      -3.173   0.805  -1.164  1.00  0.00           C  
HETATM   15  C12 UNL     1      -4.368   1.566  -0.976  1.00  0.00           C  
HETATM   16  O3  UNL     1      -5.540   1.126  -0.981  1.00  0.00           O  
HETATM   17  O4  UNL     1      -4.236   2.954  -0.761  1.00  0.00           O  
HETATM   18  C13 UNL     1      -2.171   0.784  -0.012  1.00  0.00           C  
HETATM   19  C14 UNL     1      -2.855   0.362   1.199  1.00  0.00           C  
HETATM   20  C15 UNL     1      -3.664  -0.830   1.251  1.00  0.00           C  
HETATM   21  O5  UNL     1      -3.214  -2.000   1.263  1.00  0.00           O  
HETATM   22  O6  UNL     1      -5.081  -0.773   1.295  1.00  0.00           O  
HETATM   23  H1  UNL     1       0.734  -2.111   0.968  1.00  0.00           H  
HETATM   24  H2  UNL     1       0.861  -0.561   1.952  1.00  0.00           H  
HETATM   25  H3  UNL     1      -0.669  -1.408   1.750  1.00  0.00           H  
HETATM   26  H4  UNL     1       1.251   0.491  -1.571  1.00  0.00           H  
HETATM   27  H5  UNL     1       2.565  -0.893   0.881  1.00  0.00           H  
HETATM   28  H6  UNL     1       3.673   0.539  -1.576  1.00  0.00           H  
HETATM   29  H7  UNL     1       5.590  -0.952  -0.714  1.00  0.00           H  
HETATM   30  H8  UNL     1       5.747  -1.251   1.706  1.00  0.00           H  
HETATM   31  H9  UNL     1       4.185  -0.342   1.941  1.00  0.00           H  
HETATM   32  H10 UNL     1       4.246  -2.019   1.153  1.00  0.00           H  
HETATM   33  H11 UNL     1       5.488   2.489  -1.155  1.00  0.00           H  
HETATM   34  H12 UNL     1      -0.850   0.602  -1.588  1.00  0.00           H  
HETATM   35  H13 UNL     1      -1.826  -2.151  -0.992  1.00  0.00           H  
HETATM   36  H14 UNL     1      -1.747  -1.193  -2.457  1.00  0.00           H  
HETATM   37  H15 UNL     1      -3.866  -0.868  -2.178  1.00  0.00           H  
HETATM   38  H16 UNL     1      -2.574   1.112  -2.072  1.00  0.00           H  
HETATM   39  H17 UNL     1      -4.180   3.593  -1.551  1.00  0.00           H  
HETATM   40  H18 UNL     1      -1.826   1.848   0.116  1.00  0.00           H  
HETATM   41  H19 UNL     1      -3.550   1.241   1.479  1.00  0.00           H  
HETATM   42  H20 UNL     1      -2.200   0.358   2.127  1.00  0.00           H  
HETATM   43  H21 UNL     1      -5.662  -1.248   0.616  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

HMDB0260131
     RDKit          3D
(2S,3S,4S)-4-[(6S)-6-Carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine...
 43 43  0  0  0  0  0  0  0  0999 V2000
    0.2219   -1.1265    1.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0764   -0.4016   -0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2363   -0.0480   -0.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5399   -0.3521   -0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6566   -0.0036   -0.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9678   -0.3233   -0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7287   -1.0342    1.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7445    0.9042    0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1153    1.1982    1.4202 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0875    1.7759   -0.7708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1513   -0.0664   -0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9579   -1.1425   -1.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3538   -0.6526   -1.3118 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1730    0.8055   -1.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3676    1.5664   -0.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5402    1.1263   -0.9814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2356    2.9543   -0.7607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1710    0.7842   -0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8554    0.3617    1.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6637   -0.8305    1.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2145   -1.9995    1.2625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0808   -0.7725    1.2948 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7342   -2.1106    0.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8610   -0.5615    1.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6693   -1.4076    1.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2512    0.4908   -1.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5653   -0.8929    0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6726    0.5387   -1.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5900   -0.9517   -0.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7469   -1.2513    1.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1853   -0.3422    1.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2463   -2.0187    1.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4876    2.4889   -1.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8500    0.6021   -1.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8260   -2.1512   -0.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7473   -1.1926   -2.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8656   -0.8678   -2.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5742    1.1123   -2.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1802    3.5928   -1.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8261    1.8480    0.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5496    1.2408    1.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2002    0.3584    2.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6621   -1.2480    0.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  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
4-(6-Carboxy-6-methylhexa-2,4-dien-2-yl)-3-(carboxymethyl)pyrrolidine-2-carboxylate	Generator

Chemical Formula

C₁₅H₂₁NO₆

Average Molecular Weight

311.334

Monoisotopic Molecular Weight

311.1368874

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC(C=CC=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)

InChI Key

VZFRNCSOCOPNDB-UHFFFAOYSA-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

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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
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	31.39 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
AllCCS	[M+H]+	173.521	32859911
AllCCS	[M+H-H2O]+	170.392	32859911
AllCCS	[M+Na]+	177.248	32859911
AllCCS	[M+NH4]+	176.417	32859911
AllCCS	[M-H]-	173.676	32859911
AllCCS	[M+Na-2H]-	174.109	32859911
AllCCS	[M+HCOO]-	174.716	32859911
DeepCCS	[M+H]+	168.519	30932474
DeepCCS	[M-H]-	166.161	30932474
DeepCCS	[M-2H]-	199.047	30932474
DeepCCS	[M+Na]+	174.612	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2S,3S,4S)-4-[(6S)-6-Carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid	CC(C=CC=C(C)C1CNC(C1CC(O)=O)C(O)=O)C(O)=O	4549.2	Standard polar	33892256
(2S,3S,4S)-4-[(6S)-6-Carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid	CC(C=CC=C(C)C1CNC(C1CC(O)=O)C(O)=O)C(O)=O	2353.4	Standard non polar	33892256
(2S,3S,4S)-4-[(6S)-6-Carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid	CC(C=CC=C(C)C1CNC(C1CC(O)=O)C(O)=O)C(O)=O	2569.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(2S,3S,4S)-4-[(6S)-6-Carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid,4TMS,isomer #1	CC(=CC=CC(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
(2S,3S,4S)-4-[(6S)-6-Carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid,4TMS,isomer #1	CC(=CC=CC(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
(2S,3S,4S)-4-[(6S)-6-Carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid,4TMS,isomer #1	CC(=CC=CC(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	2853.2	Standard polar	33892256
(2S,3S,4S)-4-[(6S)-6-Carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid,4TBDMS,isomer #1	CC(=CC=CC(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
(2S,3S,4S)-4-[(6S)-6-Carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid,4TBDMS,isomer #1	CC(=CC=CC(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
(2S,3S,4S)-4-[(6S)-6-Carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid,4TBDMS,isomer #1	CC(=CC=CC(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	3178.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S)-4-[(6S)-6-Carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-1190000000-0f032ae6ba67e85569d1	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S)-4-[(6S)-6-Carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S)-4-[(6S)-6-Carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S)-4-[(6S)-6-Carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S)-4-[(6S)-6-Carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S)-4-[(6S)-6-Carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S)-4-[(6S)-6-Carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S)-4-[(6S)-6-Carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S)-4-[(6S)-6-Carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S)-4-[(6S)-6-Carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S)-4-[(6S)-6-Carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S)-4-[(6S)-6-Carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S)-4-[(6S)-6-Carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S)-4-[(6S)-6-Carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S)-4-[(6S)-6-Carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S)-4-[(6S)-6-Carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S)-4-[(6S)-6-Carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S)-4-[(6S)-6-Carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S)-4-[(6S)-6-Carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S)-4-[(6S)-6-Carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S)-4-[(6S)-6-Carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S)-4-[(6S)-6-Carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S)-4-[(6S)-6-Carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S)-4-[(6S)-6-Carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S)-4-[(6S)-6-Carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3038

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3150

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for (2S,3S,4S)-4-[(6S)-6-Carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid (HMDB0260131)

MOL for HMDB0260131 ((2S,3S,4S)-4-[(6S)-6-Carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid)

3D MOL for HMDB0260131 ((2S,3S,4S)-4-[(6S)-6-Carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid)

3D SDF for HMDB0260131 ((2S,3S,4S)-4-[(6S)-6-Carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid)

3D-SDF for HMDB0260131 ((2S,3S,4S)-4-[(6S)-6-Carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid)

PDB for HMDB0260131 ((2S,3S,4S)-4-[(6S)-6-Carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid)

3D PDB for HMDB0260131 ((2S,3S,4S)-4-[(6S)-6-Carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid)

SMILES for HMDB0260131 ((2S,3S,4S)-4-[(6S)-6-Carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid)

INCHI for HMDB0260131 ((2S,3S,4S)-4-[(6S)-6-Carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid)

Structure for HMDB0260131 ((2S,3S,4S)-4-[(6S)-6-Carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid)

3D Structure for HMDB0260131 ((2S,3S,4S)-4-[(6S)-6-Carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

NMR Spectra