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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:45:56 UTC

Update Date

2021-09-26 23:16:10 UTC

HMDB ID

HMDB0258925

Secondary Accession Numbers

None

Metabolite Identification

Common Name

tetranor-PGFM

Description

8-[2-(2-carboxyethyl)-3,5-dihydroxycyclopentyl]-6-oxooctanoic 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 8-[2-(2-carboxyethyl)-3,5-dihydroxycyclopentyl]-6-oxooctanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Tetranor-pgfm is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically tetranor-PGFM 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

HMDB0258925
     RDKit          3D
tetranor-PGFM
 49 49  0  0  0  0  0  0  0  0999 V2000
    5.9378    0.0610    1.6075 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4368    0.8155    0.7558 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8123    0.9732    0.7306 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6273    1.5326   -0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1419    1.2691   -0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8379   -0.1579   -0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3700   -0.5159   -0.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5583    0.1868   -1.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1513    0.9773   -2.1788 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0934   -0.0330   -1.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3718   -0.9751   -0.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7757   -1.3803   -0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8601   -2.3523    0.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6869   -3.0469    0.8887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1263   -1.4077    1.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5075   -0.0622    1.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4962    0.7858    1.5018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8554   -0.4704   -0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4055    0.4966   -1.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4934    1.3946   -0.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7318    0.7492   -0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8530   -0.4894   -0.1692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7647    1.5171    0.3744 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4424    0.2224    0.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9264    1.3501   -1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7248    2.6553   -0.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7150    1.9986   -0.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7427    1.5097    0.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2556   -0.4806   -1.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3162   -0.8003    0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3252   -1.6222   -0.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9617   -0.2726    0.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0732   -0.4100   -2.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583    0.9735   -1.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2174   -1.9344   -0.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0305   -0.6299    0.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0123   -2.0138   -1.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7148   -3.0314    0.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0775   -2.6066    1.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9477   -1.8395    2.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2481   -1.3260    2.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3889    0.2830    1.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5841    1.7120    1.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7138   -1.2158    0.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8853   -0.0740   -1.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6879    1.1448   -1.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8019    1.9999   -1.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1462    2.1928    0.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0568    2.3475   -0.1595 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 18 12  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 23 49  1  0
M  END


  Mrv1533004231518432D          

 23 23  0  0  0  0            999 V2000
   -3.0676    2.6690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2471    2.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8346    3.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0277    3.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4146    3.8502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9414    2.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2269    2.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875    2.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    2.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    1.2402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165    2.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6309    2.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3454    2.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0599    2.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7744    2.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4888    2.0652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7744    3.3027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6951    2.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8666    1.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2535    0.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4250   -0.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2097   -0.2788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8120   -0.5759    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
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  6 18  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258925

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H26O7/c17-10(3-1-2-4-15(20)21)5-6-11-12(7-8-16(22)23)14(19)9-13(11)18/h11-14,18-19H,1-9H2,(H,20,21)(H,22,23)

> <INCHI_KEY>
IGRHJCFWWOQYQE-UHFFFAOYSA-N

> <FORMULA>
C16H26O7

> <MOLECULAR_WEIGHT>
330.377

> <EXACT_MASS>
330.167853177

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
35.112221798952746

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-[2-(2-carboxyethyl)-3,5-dihydroxycyclopentyl]-6-oxooctanoic acid

> <ALOGPS_LOGP>
-0.10

> <JCHEM_LOGP>
0.28797464733333356

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.640454716076184

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.035945505305942

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8632218832102563

> <JCHEM_POLAR_SURFACE_AREA>
132.13

> <JCHEM_REFRACTIVITY>
80.6248

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.65e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-[2-(2-carboxyethyl)-3,5-dihydroxycyclopentyl]-6-oxooctanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258925
     RDKit          3D
tetranor-PGFM
 49 49  0  0  0  0  0  0  0  0999 V2000
    5.9378    0.0610    1.6075 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4368    0.8155    0.7558 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8123    0.9732    0.7306 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6273    1.5326   -0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1419    1.2691   -0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8379   -0.1579   -0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3700   -0.5159   -0.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5583    0.1868   -1.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1513    0.9773   -2.1788 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0934   -0.0330   -1.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3718   -0.9751   -0.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7757   -1.3803   -0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8601   -2.3523    0.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6869   -3.0469    0.8887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1263   -1.4077    1.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5075   -0.0622    1.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4962    0.7858    1.5018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8554   -0.4704   -0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4055    0.4966   -1.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4934    1.3946   -0.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7318    0.7492   -0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8530   -0.4894   -0.1692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7647    1.5171    0.3744 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4424    0.2224    0.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9264    1.3501   -1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7248    2.6553   -0.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7150    1.9986   -0.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7427    1.5097    0.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2556   -0.4806   -1.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3162   -0.8003    0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3252   -1.6222   -0.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9617   -0.2726    0.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0732   -0.4100   -2.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583    0.9735   -1.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2174   -1.9344   -0.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0305   -0.6299    0.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0123   -2.0138   -1.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7148   -3.0314    0.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0775   -2.6066    1.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9477   -1.8395    2.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2481   -1.3260    2.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3889    0.2830    1.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5841    1.7120    1.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7138   -1.2158    0.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8853   -0.0740   -1.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6879    1.1448   -1.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8019    1.9999   -1.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1462    2.1928    0.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0568    2.3475   -0.1595 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 18 12  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 23 49  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  O   UNK     0      -5.726   4.982   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -4.195   5.143   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.425   6.477   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.918   6.157   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.774   7.187   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.757   4.625   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.424   3.855   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.910   4.625   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.244   3.855   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.244   2.315   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.577   4.625   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.911   3.855   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.245   4.625   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.578   3.855   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.912   4.625   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      10.246   3.855   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       8.912   6.165   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.164   3.999   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.484   2.492   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.340   1.462   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.660  -0.045   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.125  -0.520   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -1.516  -1.075   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   18                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   18                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18    6    2   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   46    0
END

COMPND    HMDB0258925
HETATM    1  O1  UNL     1       5.938   0.061   1.608  1.00  0.00           O  
HETATM    2  C1  UNL     1       6.437   0.815   0.756  1.00  0.00           C  
HETATM    3  O2  UNL     1       7.812   0.973   0.731  1.00  0.00           O  
HETATM    4  C2  UNL     1       5.627   1.533  -0.208  1.00  0.00           C  
HETATM    5  C3  UNL     1       4.142   1.269  -0.164  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.838  -0.158  -0.446  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.370  -0.516  -0.423  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.558   0.187  -1.434  1.00  0.00           C  
HETATM    9  O3  UNL     1       2.151   0.977  -2.179  1.00  0.00           O  
HETATM   10  C7  UNL     1       0.093  -0.033  -1.568  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.372  -0.975  -0.531  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.776  -1.380  -0.485  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.860  -2.352   0.723  1.00  0.00           C  
HETATM   14  O4  UNL     1      -0.687  -3.047   0.889  1.00  0.00           O  
HETATM   15  C11 UNL     1      -2.126  -1.408   1.905  1.00  0.00           C  
HETATM   16  C12 UNL     1      -2.507  -0.062   1.290  1.00  0.00           C  
HETATM   17  O5  UNL     1      -1.496   0.786   1.502  1.00  0.00           O  
HETATM   18  C13 UNL     1      -2.855  -0.470  -0.080  1.00  0.00           C  
HETATM   19  C14 UNL     1      -3.405   0.497  -1.026  1.00  0.00           C  
HETATM   20  C15 UNL     1      -4.493   1.395  -0.557  1.00  0.00           C  
HETATM   21  C16 UNL     1      -5.732   0.749  -0.111  1.00  0.00           C  
HETATM   22  O6  UNL     1      -5.853  -0.489  -0.169  1.00  0.00           O  
HETATM   23  O7  UNL     1      -6.765   1.517   0.374  1.00  0.00           O  
HETATM   24  H1  UNL     1       8.442   0.222   0.508  1.00  0.00           H  
HETATM   25  H2  UNL     1       5.926   1.350  -1.272  1.00  0.00           H  
HETATM   26  H3  UNL     1       5.725   2.655  -0.100  1.00  0.00           H  
HETATM   27  H4  UNL     1       3.715   1.999  -0.902  1.00  0.00           H  
HETATM   28  H5  UNL     1       3.743   1.510   0.854  1.00  0.00           H  
HETATM   29  H6  UNL     1       4.256  -0.481  -1.428  1.00  0.00           H  
HETATM   30  H7  UNL     1       4.316  -0.800   0.302  1.00  0.00           H  
HETATM   31  H8  UNL     1       2.325  -1.622  -0.616  1.00  0.00           H  
HETATM   32  H9  UNL     1       1.962  -0.273   0.588  1.00  0.00           H  
HETATM   33  H10 UNL     1      -0.073  -0.410  -2.597  1.00  0.00           H  
HETATM   34  H11 UNL     1      -0.358   0.974  -1.413  1.00  0.00           H  
HETATM   35  H12 UNL     1       0.217  -1.934  -0.688  1.00  0.00           H  
HETATM   36  H13 UNL     1       0.030  -0.630   0.473  1.00  0.00           H  
HETATM   37  H14 UNL     1      -2.012  -2.014  -1.366  1.00  0.00           H  
HETATM   38  H15 UNL     1      -2.715  -3.031   0.581  1.00  0.00           H  
HETATM   39  H16 UNL     1      -0.077  -2.607   1.529  1.00  0.00           H  
HETATM   40  H17 UNL     1      -2.948  -1.839   2.507  1.00  0.00           H  
HETATM   41  H18 UNL     1      -1.248  -1.326   2.571  1.00  0.00           H  
HETATM   42  H19 UNL     1      -3.389   0.283   1.903  1.00  0.00           H  
HETATM   43  H20 UNL     1      -1.584   1.712   1.232  1.00  0.00           H  
HETATM   44  H21 UNL     1      -3.714  -1.216   0.107  1.00  0.00           H  
HETATM   45  H22 UNL     1      -3.885  -0.074  -1.892  1.00  0.00           H  
HETATM   46  H23 UNL     1      -2.688   1.145  -1.575  1.00  0.00           H  
HETATM   47  H24 UNL     1      -4.802   2.000  -1.470  1.00  0.00           H  
HETATM   48  H25 UNL     1      -4.146   2.193   0.140  1.00  0.00           H  
HETATM   49  H26 UNL     1      -7.057   2.348  -0.159  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   24
CONECT    4    5   25   26
CONECT    5    6   27   28
CONECT    6    7   29   30
CONECT    7    8   31   32
CONECT    8    9    9   10
CONECT   10   11   33   34
CONECT   11   12   35   36
CONECT   12   13   18   37
CONECT   13   14   15   38
CONECT   14   39
CONECT   15   16   40   41
CONECT   16   17   18   42
CONECT   17   43
CONECT   18   19   44
CONECT   19   20   45   46
CONECT   20   21   47   48
CONECT   21   22   22   23
CONECT   23   49
END

HMDB0258925
     RDKit          3D
tetranor-PGFM
 49 49  0  0  0  0  0  0  0  0999 V2000
    5.9378    0.0610    1.6075 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4368    0.8155    0.7558 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8123    0.9732    0.7306 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6273    1.5326   -0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1419    1.2691   -0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8379   -0.1579   -0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3700   -0.5159   -0.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5583    0.1868   -1.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1513    0.9773   -2.1788 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0934   -0.0330   -1.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3718   -0.9751   -0.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7757   -1.3803   -0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8601   -2.3523    0.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6869   -3.0469    0.8887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1263   -1.4077    1.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5075   -0.0622    1.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4962    0.7858    1.5018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8554   -0.4704   -0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4055    0.4966   -1.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4934    1.3946   -0.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7318    0.7492   -0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8530   -0.4894   -0.1692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7647    1.5171    0.3744 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4424    0.2224    0.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9264    1.3501   -1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7248    2.6553   -0.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7150    1.9986   -0.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7427    1.5097    0.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2556   -0.4806   -1.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3162   -0.8003    0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3252   -1.6222   -0.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9617   -0.2726    0.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0732   -0.4100   -2.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583    0.9735   -1.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2174   -1.9344   -0.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0305   -0.6299    0.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0123   -2.0138   -1.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7148   -3.0314    0.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0775   -2.6066    1.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9477   -1.8395    2.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2481   -1.3260    2.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3889    0.2830    1.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5841    1.7120    1.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7138   -1.2158    0.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8853   -0.0740   -1.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6879    1.1448   -1.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8019    1.9999   -1.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1462    2.1928    0.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0568    2.3475   -0.1595 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 18 12  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 23 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
8-[2-(2-Carboxyethyl)-3,5-dihydroxycyclopentyl]-6-oxooctanoate	Generator
5 alpha,7 alpha-Dihydroxy-11-ketotetranorprostane-1,16-dioic acid	MeSH
9,11-Dihydroxy-15-oxo-2,3,4,5,20-pentanor-19-carboxyprostanoic acid	MeSH
Prostaglandin F-main urinary metabolite	MeSH
9alpha, 11alpha-Dihydroxy-15-oxo-2,3,4,5,20-pentanor-19-carboxyprostanoic acid	MeSH
PGF2alpha UM	MeSH
Prostaglandin F2alpha urinary metabolite	MeSH
PGF-Main urinary metabolite	MeSH
5,7-Dihydroxy-11-keto-tetranorprosta-1,16-dioic acid	MeSH
PGF-MUM	MeSH
Prostaglandin F-m	MeSH
5,7-DKPDA	MeSH
5 alpha,7 alpha-Dihydroxy-11-ketotetranorprostane 1,16-dioic acid	MeSH
PGF-m	MeSH
9 alpha,11 alpha-Dihydroxy-15-oxo-2,3,4,5,20-pentanor-19-carboxyprostanoic acid	MeSH
9,11-DPPCPA	MeSH

Chemical Formula

C₁₆H₂₆O₇

Average Molecular Weight

330.377

Monoisotopic Molecular Weight

330.167853177

IUPAC Name

8-[2-(2-carboxyethyl)-3,5-dihydroxycyclopentyl]-6-oxooctanoic acid

Traditional Name

8-[2-(2-carboxyethyl)-3,5-dihydroxycyclopentyl]-6-oxooctanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C16H26O7/c17-10(3-1-2-4-15(20)21)5-6-11-12(7-8-16(22)23)14(19)9-13(11)18/h11-14,18-19H,1-9H2,(H,20,21)(H,22,23)

InChI Key

IGRHJCFWWOQYQE-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
Cyclopentanol
Dicarboxylic acid or derivatives
Cyclic alcohol
Ketone
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
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)

Source

Exogenous

Exogenous (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	-0.1	ALOGPS
logP	0.29	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	4.04	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	11	ChemAxon
Refractivity	80.62 m³·mol⁻¹	ChemAxon
Polarizability	35.11 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]+	176.607	30932474
DeepCCS	[M-H]-	174.249	30932474
DeepCCS	[M-2H]-	207.136	30932474
DeepCCS	[M+Na]+	182.701	30932474
AllCCS	[M+H]+	179.2	32859911
AllCCS	[M+H-H2O]+	176.4	32859911
AllCCS	[M+NH4]+	181.7	32859911
AllCCS	[M+Na]+	182.5	32859911
AllCCS	[M-H]-	180.7	32859911
AllCCS	[M+Na-2H]-	181.3	32859911
AllCCS	[M+HCOO]-	182.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.33 minutes	32390414
Predicted by Siyang on May 30, 2022	10.0434 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.77 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1681.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	197.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	116.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	171.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	131.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	312.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	369.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	276.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	709.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	322.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	999.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	213.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	258.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	558.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	283.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	359.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
tetranor-PGFM	OC1CC(O)C(CCC(=O)CCCCC(O)=O)C1CCC(O)=O	4583.0	Standard polar	33892256
tetranor-PGFM	OC1CC(O)C(CCC(=O)CCCCC(O)=O)C1CCC(O)=O	2203.8	Standard non polar	33892256
tetranor-PGFM	OC1CC(O)C(CCC(=O)CCCCC(O)=O)C1CCC(O)=O	2897.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
tetranor-PGFM,5TMS,isomer #1	C[Si](C)(C)OC(=O)CCCCC(=CCC1C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C1CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2864.2	Semi standard non polar	33892256
tetranor-PGFM,5TMS,isomer #1	C[Si](C)(C)OC(=O)CCCCC(=CCC1C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C1CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2890.2	Standard non polar	33892256
tetranor-PGFM,5TMS,isomer #1	C[Si](C)(C)OC(=O)CCCCC(=CCC1C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C1CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2948.6	Standard polar	33892256
tetranor-PGFM,5TMS,isomer #2	C[Si](C)(C)OC(=O)CCCC=C(CCC1C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C1CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2863.6	Semi standard non polar	33892256
tetranor-PGFM,5TMS,isomer #2	C[Si](C)(C)OC(=O)CCCC=C(CCC1C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C1CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2901.6	Standard non polar	33892256
tetranor-PGFM,5TMS,isomer #2	C[Si](C)(C)OC(=O)CCCC=C(CCC1C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C1CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2920.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - tetranor-PGFM GC-MS (Non-derivatized) - 70eV, Positive	splash10-06ri-1592000000-084c7f072f0327216197	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - tetranor-PGFM GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - tetranor-PGFM GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - tetranor-PGFM GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - tetranor-PGFM GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - tetranor-PGFM GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - tetranor-PGFM GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - tetranor-PGFM GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - tetranor-PGFM GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - tetranor-PGFM GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - tetranor-PGFM GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - tetranor-PGFM GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - tetranor-PGFM GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - tetranor-PGFM GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - tetranor-PGFM GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - tetranor-PGFM GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - tetranor-PGFM GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - tetranor-PGFM GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - tetranor-PGFM GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - tetranor-PGFM GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - tetranor-PGFM GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - tetranor-PGFM GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - tetranor-PGFM GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - tetranor-PGFM GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - tetranor-PGFM GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-05	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

2339780

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3082337

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 tetranor-PGFM (HMDB0258925)

MOL for HMDB0258925 (tetranor-PGFM)

3D MOL for HMDB0258925 (tetranor-PGFM)

3D SDF for HMDB0258925 (tetranor-PGFM)

3D-SDF for HMDB0258925 (tetranor-PGFM)

PDB for HMDB0258925 (tetranor-PGFM)

3D PDB for HMDB0258925 (tetranor-PGFM)

SMILES for HMDB0258925 (tetranor-PGFM)

INCHI for HMDB0258925 (tetranor-PGFM)

Structure for HMDB0258925 (tetranor-PGFM)

3D Structure for HMDB0258925 (tetranor-PGFM)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra