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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:44:59 UTC

Update Date

2021-09-26 23:11:59 UTC

HMDB ID

HMDB0256370

Secondary Accession Numbers

None

Metabolite Identification

Common Name

6-[(1R,2R,3S,5S)-2-[(Z)-4-Carboxybut-2-enyl]-3,5-dihydroxycyclopentyl]-4-oxohexanoic acid

Description

6-[2-(4-carboxybut-2-en-1-yl)-3,5-dihydroxycyclopentyl]-4-oxohexanoic acid belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid. Based on a literature review very few articles have been published on 6-[2-(4-carboxybut-2-en-1-yl)-3,5-dihydroxycyclopentyl]-4-oxohexanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 6-[(1r,2r,3s,5s)-2-[(z)-4-carboxybut-2-enyl]-3,5-dihydroxycyclopentyl]-4-oxohexanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 6-[(1R,2R,3S,5S)-2-[(Z)-4-Carboxybut-2-enyl]-3,5-dihydroxycyclopentyl]-4-oxohexanoic 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

HMDB0256370
     RDKit          3D
6-[(1R,2R,3S,5S)-2-[(Z)-4-Carboxybut-2-enyl]-3,5-dihydroxycyclopentyl]-4-oxoh...
 47 47  0  0  0  0  0  0  0  0999 V2000
    5.7198    0.8155    1.0349 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9848    0.4569   -0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1796   -0.2109   -0.3483 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0891    0.7169   -1.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8583    1.4472   -0.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6233    0.9827   -1.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4140    1.7275   -0.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5518    1.0401    0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3482    0.8096    1.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4864    0.9644    2.6969 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7077   -0.6533    1.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3606   -1.2394    1.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5838   -2.5309    0.6711 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0516   -0.2978   -0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4260   -0.2844   -0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8888   -1.6415   -0.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3213   -1.6837   -1.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7593   -2.7835   -1.5752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2617   -0.5691   -1.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0193    0.5459    1.1145 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9660   -0.6777   -2.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5230   -0.6915    0.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2597    1.4619    1.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
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  5  6  2  3
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 23 47  1  0
M  END


  Mrv1652309112118452D          

 23 23  0  0  0  0            999 V2000
   -3.3159    1.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7638    2.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0101    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0964    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9034    1.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2389    0.3847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6110   -1.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3956   -1.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5671   -2.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2767    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9912    2.5429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2767    1.3054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9353    3.2729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  8  7  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 11 13  1  0  0  0  0
  3 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  2 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256370

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1CC(O)C(CC=CCC(O)=O)C1CCC(=O)CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H24O7/c17-10(6-8-16(22)23)5-7-12-11(13(18)9-14(12)19)3-1-2-4-15(20)21/h1-2,11-14,18-19H,3-9H2,(H,20,21)(H,22,23)

> <INCHI_KEY>
XSGSZQDCVYMZGQ-UHFFFAOYSA-N

> <FORMULA>
C16H24O7

> <MOLECULAR_WEIGHT>
328.361

> <EXACT_MASS>
328.152203113

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
33.64110345411763

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[2-(4-carboxybut-2-en-1-yl)-3,5-dihydroxycyclopentyl]-4-oxohexanoic acid

> <ALOGPS_LOGP>
0.31

> <JCHEM_LOGP>
-0.07394700933333306

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.70405180521351

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.073704156938119

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8634573621199975

> <JCHEM_POLAR_SURFACE_AREA>
132.13

> <JCHEM_REFRACTIVITY>
81.7414

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[2-(4-carboxybut-2-en-1-yl)-3,5-dihydroxycyclopentyl]-4-oxohexanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256370
     RDKit          3D
6-[(1R,2R,3S,5S)-2-[(Z)-4-Carboxybut-2-enyl]-3,5-dihydroxycyclopentyl]-4-oxoh...
 47 47  0  0  0  0  0  0  0  0999 V2000
    5.7198    0.8155    1.0349 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9848    0.4569   -0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1796   -0.2109   -0.3483 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0891    0.7169   -1.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8583    1.4472   -0.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6233    0.9827   -1.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4140    1.7275   -0.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5518    1.0401    0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3482    0.8096    1.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4864    0.9644    2.6969 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7077   -0.6533    1.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3606   -1.2394    1.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5838   -2.5309    0.6711 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0516   -0.2978   -0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4260   -0.2844   -0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8888   -1.6415   -0.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3213   -1.6837   -1.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7593   -2.7835   -1.5752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2617   -0.5691   -1.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1377   -0.7232    0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0930    0.4296    0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0818    1.3130   -0.7998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0193    0.5459    1.1145 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0259    0.3195   -0.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6605   -0.6323   -0.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5537    0.4515   -1.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5230   -0.6915    0.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2597    1.4619    1.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
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 11 12  1  0
 12 13  1  0
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 17 18  2  0
 17 19  1  0
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 21 23  1  0
 14  8  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  6 28  1  0
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  8 31  1  0
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 10 33  1  0
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 11 35  1  0
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 13 37  1  0
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 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
 23 47  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -6.190   3.459   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.159   4.603   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.752   3.977   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.913   2.445   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.420   2.125   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -6.046   0.718   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.769   1.415   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.089  -0.092   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.554  -0.568   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.874  -2.074   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.338  -2.550   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -6.659  -4.056   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -7.483  -1.519   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.419   4.747   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.085   3.977   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.249   4.747   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.249   6.287   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.582   3.977   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.916   4.747   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.250   3.977   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.583   4.747   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.250   2.437   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -5.479   6.109   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3   23                                                  
CONECT    3    2    4   14                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    1    6                                                  
CONECT    6    5                                                            
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    3   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23    2                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   46    0
END

COMPND    HMDB0256370
HETATM    1  O1  UNL     1       5.720   0.816   1.035  1.00  0.00           O  
HETATM    2  C1  UNL     1       5.985   0.457  -0.136  1.00  0.00           C  
HETATM    3  O2  UNL     1       7.180  -0.211  -0.348  1.00  0.00           O  
HETATM    4  C2  UNL     1       5.089   0.717  -1.262  1.00  0.00           C  
HETATM    5  C3  UNL     1       3.858   1.447  -0.879  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.623   0.983  -1.045  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.414   1.728  -0.658  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.552   1.040   0.356  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.348   0.810   1.617  1.00  0.00           C  
HETATM   10  O3  UNL     1       0.486   0.964   2.697  1.00  0.00           O  
HETATM   11  C8  UNL     1       1.708  -0.653   1.517  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.361  -1.239   1.066  1.00  0.00           C  
HETATM   13  O4  UNL     1       0.584  -2.531   0.671  1.00  0.00           O  
HETATM   14  C10 UNL     1       0.052  -0.298  -0.087  1.00  0.00           C  
HETATM   15  C11 UNL     1      -1.426  -0.284  -0.427  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.889  -1.641  -0.865  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.321  -1.684  -1.210  1.00  0.00           C  
HETATM   18  O5  UNL     1      -3.759  -2.784  -1.575  1.00  0.00           O  
HETATM   19  C14 UNL     1      -4.262  -0.569  -1.165  1.00  0.00           C  
HETATM   20  C15 UNL     1      -5.138  -0.723   0.069  1.00  0.00           C  
HETATM   21  C16 UNL     1      -6.093   0.430   0.093  1.00  0.00           C  
HETATM   22  O6  UNL     1      -6.082   1.313  -0.800  1.00  0.00           O  
HETATM   23  O7  UNL     1      -7.019   0.546   1.114  1.00  0.00           O  
HETATM   24  H1  UNL     1       8.026   0.320  -0.520  1.00  0.00           H  
HETATM   25  H2  UNL     1       5.642   1.199  -2.093  1.00  0.00           H  
HETATM   26  H3  UNL     1       4.763  -0.286  -1.661  1.00  0.00           H  
HETATM   27  H4  UNL     1       3.966   2.428  -0.431  1.00  0.00           H  
HETATM   28  H5  UNL     1       2.529  -0.001  -1.493  1.00  0.00           H  
HETATM   29  H6  UNL     1       1.741   2.725  -0.304  1.00  0.00           H  
HETATM   30  H7  UNL     1       0.793   1.887  -1.566  1.00  0.00           H  
HETATM   31  H8  UNL     1      -0.326   1.700   0.549  1.00  0.00           H  
HETATM   32  H9  UNL     1       2.236   1.463   1.684  1.00  0.00           H  
HETATM   33  H10 UNL     1       0.645   1.809   3.186  1.00  0.00           H  
HETATM   34  H11 UNL     1       1.988  -1.088   2.502  1.00  0.00           H  
HETATM   35  H12 UNL     1       2.425  -0.888   0.737  1.00  0.00           H  
HETATM   36  H13 UNL     1      -0.318  -1.112   1.918  1.00  0.00           H  
HETATM   37  H14 UNL     1       0.200  -3.125   1.385  1.00  0.00           H  
HETATM   38  H15 UNL     1       0.661  -0.632  -0.932  1.00  0.00           H  
HETATM   39  H16 UNL     1      -1.554   0.452  -1.242  1.00  0.00           H  
HETATM   40  H17 UNL     1      -2.043   0.045   0.414  1.00  0.00           H  
HETATM   41  H18 UNL     1      -1.330  -2.021  -1.744  1.00  0.00           H  
HETATM   42  H19 UNL     1      -1.761  -2.330   0.024  1.00  0.00           H  
HETATM   43  H20 UNL     1      -4.966  -0.678  -2.038  1.00  0.00           H  
HETATM   44  H21 UNL     1      -3.825   0.424  -1.247  1.00  0.00           H  
HETATM   45  H22 UNL     1      -5.679  -1.690   0.040  1.00  0.00           H  
HETATM   46  H23 UNL     1      -4.523  -0.692   0.996  1.00  0.00           H  
HETATM   47  H24 UNL     1      -7.260   1.462   1.437  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   24
CONECT    4    5   25   26
CONECT    5    6    6   27
CONECT    6    7   28
CONECT    7    8   29   30
CONECT    8    9   14   31
CONECT    9   10   11   32
CONECT   10   33
CONECT   11   12   34   35
CONECT   12   13   14   36
CONECT   13   37
CONECT   14   15   38
CONECT   15   16   39   40
CONECT   16   17   41   42
CONECT   17   18   18   19
CONECT   19   20   43   44
CONECT   20   21   45   46
CONECT   21   22   22   23
CONECT   23   47
END

HMDB0256370
     RDKit          3D
6-[(1R,2R,3S,5S)-2-[(Z)-4-Carboxybut-2-enyl]-3,5-dihydroxycyclopentyl]-4-oxoh...
 47 47  0  0  0  0  0  0  0  0999 V2000
    5.7198    0.8155    1.0349 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9848    0.4569   -0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1796   -0.2109   -0.3483 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0891    0.7169   -1.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8583    1.4472   -0.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6233    0.9827   -1.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4140    1.7275   -0.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5518    1.0401    0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3482    0.8096    1.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4864    0.9644    2.6969 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7077   -0.6533    1.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3606   -1.2394    1.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5838   -2.5309    0.6711 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0516   -0.2978   -0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4260   -0.2844   -0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8888   -1.6415   -0.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3213   -1.6837   -1.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7593   -2.7835   -1.5752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2617   -0.5691   -1.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1377   -0.7232    0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0930    0.4296    0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0818    1.3130   -0.7998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0193    0.5459    1.1145 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0259    0.3195   -0.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6417    1.1991   -2.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7630   -0.2860   -1.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9657    2.4280   -0.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5294   -0.0011   -1.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7411    2.7248   -0.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7934    1.8867   -1.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3255    1.6998    0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2359    1.4629    1.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6450    1.8088    3.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9880   -1.0885    2.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   -0.8885    0.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3179   -1.1119    1.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2001   -3.1249    1.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6605   -0.6323   -0.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5537    0.4515   -1.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0432    0.0454    0.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3301   -2.0209   -1.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7612   -2.3302    0.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9660   -0.6777   -2.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8254    0.4239   -1.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6789   -1.6904    0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5230   -0.6915    0.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2597    1.4619    1.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 14  8  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
 23 47  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
6-[2-(4-Carboxybut-2-en-1-yl)-3,5-dihydroxycyclopentyl]-4-oxohexanoate	Generator
6-[(1R,2R,3S,5S)-2-[(Z)-4-Carboxybut-2-enyl]-3,5-dihydroxycyclopentyl]-4-oxohexanoate	Generator

Chemical Formula

C₁₆H₂₄O₇

Average Molecular Weight

328.361

Monoisotopic Molecular Weight

328.152203113

IUPAC Name

6-[2-(4-carboxybut-2-en-1-yl)-3,5-dihydroxycyclopentyl]-4-oxohexanoic acid

Traditional Name

6-[2-(4-carboxybut-2-en-1-yl)-3,5-dihydroxycyclopentyl]-4-oxohexanoic acid

CAS Registry Number

Not Available

SMILES

OC1CC(O)C(CC=CCC(O)=O)C1CCC(=O)CCC(O)=O

InChI Identifier

InChI=1S/C16H24O7/c17-10(6-8-16(22)23)5-7-12-11(13(18)9-14(12)19)3-1-2-4-15(20)21/h1-2,11-14,18-19H,3-9H2,(H,20,21)(H,22,23)

InChI Key

XSGSZQDCVYMZGQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Prostaglandins and related compounds

Alternative Parents

Substituents

Prostaglandin skeleton
Medium-chain keto acid
Gamma-keto acid
Hydroxy fatty acid
Cyclopentanol
Dicarboxylic acid or derivatives
Unsaturated fatty acid
Keto acid
Cyclic alcohol
Secondary alcohol
Ketone
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic 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	0.31	ALOGPS
logP	-0.074	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	4.07	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	132.13 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	81.74 m³·mol⁻¹	ChemAxon
Polarizability	33.64 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	175.187	30932474
DeepCCS	[M-H]-	172.829	30932474
DeepCCS	[M-2H]-	205.715	30932474
DeepCCS	[M+Na]+	181.28	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-[(1R,2R,3S,5S)-2-[(Z)-4-Carboxybut-2-enyl]-3,5-dihydroxycyclopentyl]-4-oxohexanoic acid	OC1CC(O)C(CC=CCC(O)=O)C1CCC(=O)CCC(O)=O	4735.0	Standard polar	33892256
6-[(1R,2R,3S,5S)-2-[(Z)-4-Carboxybut-2-enyl]-3,5-dihydroxycyclopentyl]-4-oxohexanoic acid	OC1CC(O)C(CC=CCC(O)=O)C1CCC(=O)CCC(O)=O	2300.1	Standard non polar	33892256
6-[(1R,2R,3S,5S)-2-[(Z)-4-Carboxybut-2-enyl]-3,5-dihydroxycyclopentyl]-4-oxohexanoic acid	OC1CC(O)C(CC=CCC(O)=O)C1CCC(=O)CCC(O)=O	2914.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-[(1R,2R,3S,5S)-2-[(Z)-4-Carboxybut-2-enyl]-3,5-dihydroxycyclopentyl]-4-oxohexanoic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)CC=CCC1C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C1CCC(=CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2796.4	Semi standard non polar	33892256
6-[(1R,2R,3S,5S)-2-[(Z)-4-Carboxybut-2-enyl]-3,5-dihydroxycyclopentyl]-4-oxohexanoic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)CC=CCC1C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C1CCC(=CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2863.6	Standard non polar	33892256
6-[(1R,2R,3S,5S)-2-[(Z)-4-Carboxybut-2-enyl]-3,5-dihydroxycyclopentyl]-4-oxohexanoic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)CC=CCC1C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C1CCC(=CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2918.4	Standard polar	33892256
6-[(1R,2R,3S,5S)-2-[(Z)-4-Carboxybut-2-enyl]-3,5-dihydroxycyclopentyl]-4-oxohexanoic acid,5TMS,isomer #2	C[Si](C)(C)OC(=O)CC=CCC1C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C1CC=C(CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2803.1	Semi standard non polar	33892256
6-[(1R,2R,3S,5S)-2-[(Z)-4-Carboxybut-2-enyl]-3,5-dihydroxycyclopentyl]-4-oxohexanoic acid,5TMS,isomer #2	C[Si](C)(C)OC(=O)CC=CCC1C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C1CC=C(CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2860.6	Standard non polar	33892256
6-[(1R,2R,3S,5S)-2-[(Z)-4-Carboxybut-2-enyl]-3,5-dihydroxycyclopentyl]-4-oxohexanoic acid,5TMS,isomer #2	C[Si](C)(C)OC(=O)CC=CCC1C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C1CC=C(CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2959.1	Standard polar	33892256
6-[(1R,2R,3S,5S)-2-[(Z)-4-Carboxybut-2-enyl]-3,5-dihydroxycyclopentyl]-4-oxohexanoic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC=CCC1C(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C1CCC(=CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3847.6	Semi standard non polar	33892256
6-[(1R,2R,3S,5S)-2-[(Z)-4-Carboxybut-2-enyl]-3,5-dihydroxycyclopentyl]-4-oxohexanoic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC=CCC1C(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C1CCC(=CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3685.8	Standard non polar	33892256
6-[(1R,2R,3S,5S)-2-[(Z)-4-Carboxybut-2-enyl]-3,5-dihydroxycyclopentyl]-4-oxohexanoic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC=CCC1C(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C1CCC(=CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3284.6	Standard polar	33892256
6-[(1R,2R,3S,5S)-2-[(Z)-4-Carboxybut-2-enyl]-3,5-dihydroxycyclopentyl]-4-oxohexanoic acid,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC=CCC1C(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C1CC=C(CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3880.9	Semi standard non polar	33892256
6-[(1R,2R,3S,5S)-2-[(Z)-4-Carboxybut-2-enyl]-3,5-dihydroxycyclopentyl]-4-oxohexanoic acid,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC=CCC1C(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C1CC=C(CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3685.4	Standard non polar	33892256
6-[(1R,2R,3S,5S)-2-[(Z)-4-Carboxybut-2-enyl]-3,5-dihydroxycyclopentyl]-4-oxohexanoic acid,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC=CCC1C(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C1CC=C(CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3311.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6-[(1R,2R,3S,5S)-2-[(Z)-4-Carboxybut-2-enyl]-3,5-dihydroxycyclopentyl]-4-oxohexanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-03ec-1491000000-3ef065af4305394edea8	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-[(1R,2R,3S,5S)-2-[(Z)-4-Carboxybut-2-enyl]-3,5-dihydroxycyclopentyl]-4-oxohexanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-[(1R,2R,3S,5S)-2-[(Z)-4-Carboxybut-2-enyl]-3,5-dihydroxycyclopentyl]-4-oxohexanoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-[(1R,2R,3S,5S)-2-[(Z)-4-Carboxybut-2-enyl]-3,5-dihydroxycyclopentyl]-4-oxohexanoic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-[(1R,2R,3S,5S)-2-[(Z)-4-Carboxybut-2-enyl]-3,5-dihydroxycyclopentyl]-4-oxohexanoic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-[(1R,2R,3S,5S)-2-[(Z)-4-Carboxybut-2-enyl]-3,5-dihydroxycyclopentyl]-4-oxohexanoic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-[(1R,2R,3S,5S)-2-[(Z)-4-Carboxybut-2-enyl]-3,5-dihydroxycyclopentyl]-4-oxohexanoic acid GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-[(1R,2R,3S,5S)-2-[(Z)-4-Carboxybut-2-enyl]-3,5-dihydroxycyclopentyl]-4-oxohexanoic acid GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-[(1R,2R,3S,5S)-2-[(Z)-4-Carboxybut-2-enyl]-3,5-dihydroxycyclopentyl]-4-oxohexanoic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-[(1R,2R,3S,5S)-2-[(Z)-4-Carboxybut-2-enyl]-3,5-dihydroxycyclopentyl]-4-oxohexanoic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-[(1R,2R,3S,5S)-2-[(Z)-4-Carboxybut-2-enyl]-3,5-dihydroxycyclopentyl]-4-oxohexanoic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-[(1R,2R,3S,5S)-2-[(Z)-4-Carboxybut-2-enyl]-3,5-dihydroxycyclopentyl]-4-oxohexanoic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-[(1R,2R,3S,5S)-2-[(Z)-4-Carboxybut-2-enyl]-3,5-dihydroxycyclopentyl]-4-oxohexanoic acid GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-[(1R,2R,3S,5S)-2-[(Z)-4-Carboxybut-2-enyl]-3,5-dihydroxycyclopentyl]-4-oxohexanoic acid GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-[(1R,2R,3S,5S)-2-[(Z)-4-Carboxybut-2-enyl]-3,5-dihydroxycyclopentyl]-4-oxohexanoic acid GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-[(1R,2R,3S,5S)-2-[(Z)-4-Carboxybut-2-enyl]-3,5-dihydroxycyclopentyl]-4-oxohexanoic acid GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-[(1R,2R,3S,5S)-2-[(Z)-4-Carboxybut-2-enyl]-3,5-dihydroxycyclopentyl]-4-oxohexanoic acid GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-[(1R,2R,3S,5S)-2-[(Z)-4-Carboxybut-2-enyl]-3,5-dihydroxycyclopentyl]-4-oxohexanoic acid GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-[(1R,2R,3S,5S)-2-[(Z)-4-Carboxybut-2-enyl]-3,5-dihydroxycyclopentyl]-4-oxohexanoic acid GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-[(1R,2R,3S,5S)-2-[(Z)-4-Carboxybut-2-enyl]-3,5-dihydroxycyclopentyl]-4-oxohexanoic acid GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-[(1R,2R,3S,5S)-2-[(Z)-4-Carboxybut-2-enyl]-3,5-dihydroxycyclopentyl]-4-oxohexanoic acid GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-[(1R,2R,3S,5S)-2-[(Z)-4-Carboxybut-2-enyl]-3,5-dihydroxycyclopentyl]-4-oxohexanoic acid GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-[(1R,2R,3S,5S)-2-[(Z)-4-Carboxybut-2-enyl]-3,5-dihydroxycyclopentyl]-4-oxohexanoic acid GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-[(1R,2R,3S,5S)-2-[(Z)-4-Carboxybut-2-enyl]-3,5-dihydroxycyclopentyl]-4-oxohexanoic acid GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-[(1R,2R,3S,5S)-2-[(Z)-4-Carboxybut-2-enyl]-3,5-dihydroxycyclopentyl]-4-oxohexanoic acid GC-MS (TMS_3_3) - 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)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85059776

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 6-[(1R,2R,3S,5S)-2-[(Z)-4-Carboxybut-2-enyl]-3,5-dihydroxycyclopentyl]-4-oxohexanoic acid (HMDB0256370)

MOL for HMDB0256370 (6-[(1R,2R,3S,5S)-2-[(Z)-4-Carboxybut-2-enyl]-3,5-dihydroxycyclopentyl]-4-oxohexanoic acid)

3D MOL for HMDB0256370 (6-[(1R,2R,3S,5S)-2-[(Z)-4-Carboxybut-2-enyl]-3,5-dihydroxycyclopentyl]-4-oxohexanoic acid)

3D SDF for HMDB0256370 (6-[(1R,2R,3S,5S)-2-[(Z)-4-Carboxybut-2-enyl]-3,5-dihydroxycyclopentyl]-4-oxohexanoic acid)

3D-SDF for HMDB0256370 (6-[(1R,2R,3S,5S)-2-[(Z)-4-Carboxybut-2-enyl]-3,5-dihydroxycyclopentyl]-4-oxohexanoic acid)

PDB for HMDB0256370 (6-[(1R,2R,3S,5S)-2-[(Z)-4-Carboxybut-2-enyl]-3,5-dihydroxycyclopentyl]-4-oxohexanoic acid)

3D PDB for HMDB0256370 (6-[(1R,2R,3S,5S)-2-[(Z)-4-Carboxybut-2-enyl]-3,5-dihydroxycyclopentyl]-4-oxohexanoic acid)

SMILES for HMDB0256370 (6-[(1R,2R,3S,5S)-2-[(Z)-4-Carboxybut-2-enyl]-3,5-dihydroxycyclopentyl]-4-oxohexanoic acid)

INCHI for HMDB0256370 (6-[(1R,2R,3S,5S)-2-[(Z)-4-Carboxybut-2-enyl]-3,5-dihydroxycyclopentyl]-4-oxohexanoic acid)

Structure for HMDB0256370 (6-[(1R,2R,3S,5S)-2-[(Z)-4-Carboxybut-2-enyl]-3,5-dihydroxycyclopentyl]-4-oxohexanoic acid)

3D Structure for HMDB0256370 (6-[(1R,2R,3S,5S)-2-[(Z)-4-Carboxybut-2-enyl]-3,5-dihydroxycyclopentyl]-4-oxohexanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

NMR Spectra