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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:40:27 UTC

Update Date

2021-09-26 22:52:18 UTC

HMDB ID

HMDB0244520

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(Z)-7-[(1R,2R,3R,5S)-2-(1,2-Dihydroxy-3-oxooctyl)-3,5-dihydroxycyclopentyl]hept-5-enoic acid

Description

(Z)-7-[(1R,2R,3R,5S)-2-(1,2-Dihydroxy-3-oxooctyl)-3,5-dihydroxycyclopentyl]hept-5-enoic 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 (Z)-7-[(1R,2R,3R,5S)-2-(1,2-Dihydroxy-3-oxooctyl)-3,5-dihydroxycyclopentyl]hept-5-enoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (z)-7-[(1r,2r,3r,5s)-2-(1,2-dihydroxy-3-oxooctyl)-3,5-dihydroxycyclopentyl]hept-5-enoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (Z)-7-[(1R,2R,3R,5S)-2-(1,2-Dihydroxy-3-oxooctyl)-3,5-dihydroxycyclopentyl]hept-5-enoic 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


  Mrv1652309102123402D          

 27 27  0  0  0  0            999 V2000
   -0.5662   -4.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1483   -5.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8628   -4.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5772   -5.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2917   -4.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062   -5.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062   -6.0577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7206   -4.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4351   -5.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1496   -4.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2358   -3.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0428   -3.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4553   -4.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9033   -5.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748   -5.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8594   -6.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0309   -7.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8155   -7.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9871   -8.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7717   -8.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9432   -9.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7278   -9.4034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3301   -9.7005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2758   -4.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6227   -3.4477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4351   -6.0577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7206   -3.9952    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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 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
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  4  0  0  0
 16 17  2  0  0  0  0
 17 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
 13 24  1  0  0  0  0
 11 25  1  0  0  0  0
  9 26  1  0  0  0  0
  8 27  1  0  0  0  0
M  END

HMDB0244520
     RDKit          3D
(Z)-7-[(1R,2R,3R,5S)-2-(1,2-Dihydroxy-3-oxooctyl)-3,5-dihydroxycyclopentyl]he...
 61 61  0  0  0  0  0  0  0  0999 V2000
    8.2735    0.5333   -0.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3329    1.6178   -0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9029    1.3225   -0.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5381   -0.0160   -0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1397   -0.4505   -0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1075    0.4955   -0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8890    1.4912   -0.7117 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3366    0.2447    1.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7448   -0.9546    1.7774 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8721    0.3857    1.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    0.3360    2.3546 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1381   -0.4420    0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2039   -1.9115    0.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4231   -2.5106    0.1418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5806   -2.2337    1.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7479   -1.2825    1.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0475   -0.7706    2.6251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3555   -0.2056    0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1585   -0.3469   -0.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6108   -0.1253   -0.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4619   -1.0902   -0.9117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9214   -1.1029   -0.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5915    0.1398   -0.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5147    1.2738   -1.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2078    2.4604   -0.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6407    3.1024    0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4626    2.8524   -1.1929 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0350    0.1457   -1.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2438   -0.3263   -0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3122    0.9500   -0.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6545    2.6307   -0.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658    1.6861    0.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2778    2.1550   -0.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    1.3201   -1.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3001   -0.7428   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6621    0.0882    0.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9761   -1.4454   -0.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1540   -0.6216   -1.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6692    1.0396    1.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6585   -0.9279    2.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6810    1.4641    0.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6091    1.1397    2.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2846   -0.1292   -0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4142   -2.3470   -0.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5138   -3.1756   -0.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   -2.1195    2.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9501   -3.2739    1.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6514   -1.8341    1.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6294    0.0044    2.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5130    0.7736    0.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0180   -1.3338   -1.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8407    0.4146   -1.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9464    0.8036   -0.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0583   -2.0643   -1.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3462   -1.3773   -1.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2335   -1.9367   -0.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6846   -0.0616   -0.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2222    0.5079    0.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5088    1.5132   -1.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0809    0.9768   -2.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0878    3.2911   -0.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 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  2  3
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 18 12  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  8 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 17 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 21 54  1  0
 22 55  1  0
 22 56  1  0
 23 57  1  0
 23 58  1  0
 24 59  1  0
 24 60  1  0
 27 61  1  0
M  END


  Mrv1652309102123402D          

 27 27  0  0  0  0            999 V2000
   -0.5662   -4.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1483   -5.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8628   -4.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5772   -5.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2917   -4.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062   -5.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062   -6.0577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7206   -4.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4351   -5.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1496   -4.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2358   -3.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0428   -3.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4553   -4.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9033   -5.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748   -5.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8594   -6.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0309   -7.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8155   -7.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9871   -8.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7717   -8.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9432   -9.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7278   -9.4034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3301   -9.7005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2758   -4.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6227   -3.4477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4351   -6.0577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7206   -3.9952    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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 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
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  4  0  0  0
 16 17  2  0  0  0  0
 17 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
 13 24  1  0  0  0  0
 11 25  1  0  0  0  0
  9 26  1  0  0  0  0
  8 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244520

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC(=O)C(O)C(O)C1C(O)CC(O)C1CC=CCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H34O7/c1-2-3-6-10-14(21)19(26)20(27)18-13(15(22)12-16(18)23)9-7-4-5-8-11-17(24)25/h4,7,13,15-16,18-20,22-23,26-27H,2-3,5-6,8-12H2,1H3,(H,24,25)

> <INCHI_KEY>
MUEUGPOTDVINAD-UHFFFAOYSA-N

> <FORMULA>
C20H34O7

> <MOLECULAR_WEIGHT>
386.485

> <EXACT_MASS>
386.230453435

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
42.699795009105586

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-[2-(1,2-dihydroxy-3-oxooctyl)-3,5-dihydroxycyclopentyl]hept-5-enoic acid

> <ALOGPS_LOGP>
1.52

> <JCHEM_LOGP>
1.1201566149999997

> <ALOGPS_LOGS>
-2.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.354448925155303

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.306305454957497

> <JCHEM_PKA_STRONGEST_BASIC>
-2.869455161169225

> <JCHEM_POLAR_SURFACE_AREA>
135.29000000000002

> <JCHEM_REFRACTIVITY>
101.23489999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[2-(1,2-dihydroxy-3-oxooctyl)-3,5-dihydroxycyclopentyl]hept-5-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244520
     RDKit          3D
(Z)-7-[(1R,2R,3R,5S)-2-(1,2-Dihydroxy-3-oxooctyl)-3,5-dihydroxycyclopentyl]he...
 61 61  0  0  0  0  0  0  0  0999 V2000
    8.2735    0.5333   -0.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3329    1.6178   -0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9029    1.3225   -0.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5381   -0.0160   -0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1397   -0.4505   -0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1075    0.4955   -0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8890    1.4912   -0.7117 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3366    0.2447    1.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7448   -0.9546    1.7774 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8721    0.3857    1.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    0.3360    2.3546 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1381   -0.4420    0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2039   -1.9115    0.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4231   -2.5106    0.1418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5806   -2.2337    1.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7479   -1.2825    1.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0475   -0.7706    2.6251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3555   -0.2056    0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1585   -0.3469   -0.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6108   -0.1253   -0.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4619   -1.0902   -0.9117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9214   -1.1029   -0.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5915    0.1398   -0.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5147    1.2738   -1.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2078    2.4604   -0.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6407    3.1024    0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4626    2.8524   -1.1929 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0350    0.1457   -1.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2438   -0.3263   -0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3122    0.9500   -0.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6545    2.6307   -0.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658    1.6861    0.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2778    2.1550   -0.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    1.3201   -1.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3001   -0.7428   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6621    0.0882    0.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9761   -1.4454   -0.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1540   -0.6216   -1.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6692    1.0396    1.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6585   -0.9279    2.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6810    1.4641    0.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6091    1.1397    2.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2846   -0.1292   -0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4142   -2.3470   -0.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5138   -3.1756   -0.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   -2.1195    2.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9501   -3.2739    1.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6514   -1.8341    1.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6294    0.0044    2.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5130    0.7736    0.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0180   -1.3338   -1.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8407    0.4146   -1.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9464    0.8036   -0.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0583   -2.0643   -1.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3462   -1.3773   -1.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2335   -1.9367   -0.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6846   -0.0616   -0.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2222    0.5079    0.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5088    1.5132   -1.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0809    0.9768   -2.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0878    3.2911   -0.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 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  2  3
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 18 12  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  8 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 17 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 21 54  1  0
 22 55  1  0
 22 56  1  0
 23 57  1  0
 23 58  1  0
 24 59  1  0
 24 60  1  0
 27 61  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0      -1.057  -8.998   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.277  -9.768   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.610  -8.998   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.944  -9.768   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.278  -8.998   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.612  -9.768   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.612 -11.308   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.945  -8.998   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.279  -9.768   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.613  -8.998   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.774  -7.466   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.280  -7.146   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.050  -8.480   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.019  -9.624   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.340 -11.130   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.804 -11.606   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.124 -13.113   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.589 -13.589   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.909 -15.095   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.374 -15.571   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.694 -17.077   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      18.159 -17.553   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      15.550 -18.108   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      13.581  -8.641   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       8.629  -6.436   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       8.279 -11.308   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       6.945  -7.458   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   27                                                  
CONECT    9    8   10   26                                                  
CONECT   10    9   11   14                                                  
CONECT   11   10   12   25                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   24                                                  
CONECT   14   13   10   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   13                                                            
CONECT   25   11                                                            
CONECT   26    9                                                            
CONECT   27    8                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   54    0
END

COMPND    HMDB0244520
HETATM    1  C1  UNL     1       8.274   0.533  -0.718  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.333   1.618  -0.246  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.903   1.323  -0.724  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.538  -0.016  -0.115  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.140  -0.451  -0.497  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.108   0.495  -0.058  1.00  0.00           C  
HETATM    7  O1  UNL     1       2.889   1.491  -0.712  1.00  0.00           O  
HETATM    8  C7  UNL     1       2.337   0.245   1.168  1.00  0.00           C  
HETATM    9  O2  UNL     1       2.745  -0.955   1.777  1.00  0.00           O  
HETATM   10  C8  UNL     1       0.872   0.386   1.047  1.00  0.00           C  
HETATM   11  O3  UNL     1       0.332   0.336   2.355  1.00  0.00           O  
HETATM   12  C9  UNL     1       0.138  -0.442   0.086  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.204  -1.912   0.230  1.00  0.00           C  
HETATM   14  O4  UNL     1       1.423  -2.511   0.142  1.00  0.00           O  
HETATM   15  C11 UNL     1      -0.581  -2.234   1.484  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.748  -1.282   1.363  1.00  0.00           C  
HETATM   17  O5  UNL     1      -2.048  -0.771   2.625  1.00  0.00           O  
HETATM   18  C13 UNL     1      -1.355  -0.206   0.383  1.00  0.00           C  
HETATM   19  C14 UNL     1      -2.158  -0.347  -0.882  1.00  0.00           C  
HETATM   20  C15 UNL     1      -3.611  -0.125  -0.644  1.00  0.00           C  
HETATM   21  C16 UNL     1      -4.462  -1.090  -0.912  1.00  0.00           C  
HETATM   22  C17 UNL     1      -5.921  -1.103  -0.764  1.00  0.00           C  
HETATM   23  C18 UNL     1      -6.592   0.140  -0.329  1.00  0.00           C  
HETATM   24  C19 UNL     1      -6.515   1.274  -1.305  1.00  0.00           C  
HETATM   25  C20 UNL     1      -7.208   2.460  -0.727  1.00  0.00           C  
HETATM   26  O6  UNL     1      -6.641   3.102   0.190  1.00  0.00           O  
HETATM   27  O7  UNL     1      -8.463   2.852  -1.193  1.00  0.00           O  
HETATM   28  H1  UNL     1       8.035   0.146  -1.716  1.00  0.00           H  
HETATM   29  H2  UNL     1       8.244  -0.326  -0.008  1.00  0.00           H  
HETATM   30  H3  UNL     1       9.312   0.950  -0.754  1.00  0.00           H  
HETATM   31  H4  UNL     1       7.654   2.631  -0.611  1.00  0.00           H  
HETATM   32  H5  UNL     1       7.366   1.686   0.859  1.00  0.00           H  
HETATM   33  H6  UNL     1       5.278   2.155  -0.343  1.00  0.00           H  
HETATM   34  H7  UNL     1       5.855   1.320  -1.816  1.00  0.00           H  
HETATM   35  H8  UNL     1       6.300  -0.743  -0.460  1.00  0.00           H  
HETATM   36  H9  UNL     1       5.662   0.088   0.978  1.00  0.00           H  
HETATM   37  H10 UNL     1       3.976  -1.445  -0.031  1.00  0.00           H  
HETATM   38  H11 UNL     1       4.154  -0.622  -1.598  1.00  0.00           H  
HETATM   39  H12 UNL     1       2.669   1.040   1.904  1.00  0.00           H  
HETATM   40  H13 UNL     1       2.659  -0.928   2.753  1.00  0.00           H  
HETATM   41  H14 UNL     1       0.681   1.464   0.749  1.00  0.00           H  
HETATM   42  H15 UNL     1       0.609   1.140   2.869  1.00  0.00           H  
HETATM   43  H16 UNL     1       0.285  -0.129  -0.953  1.00  0.00           H  
HETATM   44  H17 UNL     1      -0.414  -2.347  -0.613  1.00  0.00           H  
HETATM   45  H18 UNL     1       1.514  -3.176  -0.587  1.00  0.00           H  
HETATM   46  H19 UNL     1       0.001  -2.120   2.399  1.00  0.00           H  
HETATM   47  H20 UNL     1      -0.950  -3.274   1.383  1.00  0.00           H  
HETATM   48  H21 UNL     1      -2.651  -1.834   1.030  1.00  0.00           H  
HETATM   49  H22 UNL     1      -2.629   0.004   2.568  1.00  0.00           H  
HETATM   50  H23 UNL     1      -1.513   0.774   0.852  1.00  0.00           H  
HETATM   51  H24 UNL     1      -2.018  -1.334  -1.337  1.00  0.00           H  
HETATM   52  H25 UNL     1      -1.841   0.415  -1.632  1.00  0.00           H  
HETATM   53  H26 UNL     1      -3.946   0.804  -0.232  1.00  0.00           H  
HETATM   54  H27 UNL     1      -4.058  -2.064  -1.314  1.00  0.00           H  
HETATM   55  H28 UNL     1      -6.346  -1.377  -1.781  1.00  0.00           H  
HETATM   56  H29 UNL     1      -6.234  -1.937  -0.079  1.00  0.00           H  
HETATM   57  H30 UNL     1      -7.685  -0.062  -0.173  1.00  0.00           H  
HETATM   58  H31 UNL     1      -6.222   0.508   0.673  1.00  0.00           H  
HETATM   59  H32 UNL     1      -5.509   1.513  -1.622  1.00  0.00           H  
HETATM   60  H33 UNL     1      -7.081   0.977  -2.247  1.00  0.00           H  
HETATM   61  H34 UNL     1      -9.088   3.291  -0.545  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   31   32
CONECT    3    4   33   34
CONECT    4    5   35   36
CONECT    5    6   37   38
CONECT    6    7    7    8
CONECT    8    9   10   39
CONECT    9   40
CONECT   10   11   12   41
CONECT   11   42
CONECT   12   13   18   43
CONECT   13   14   15   44
CONECT   14   45
CONECT   15   16   46   47
CONECT   16   17   18   48
CONECT   17   49
CONECT   18   19   50
CONECT   19   20   51   52
CONECT   20   21   21   53
CONECT   21   22   54
CONECT   22   23   55   56
CONECT   23   24   57   58
CONECT   24   25   59   60
CONECT   25   26   26   27
CONECT   27   61
END

HMDB0244520
     RDKit          3D
(Z)-7-[(1R,2R,3R,5S)-2-(1,2-Dihydroxy-3-oxooctyl)-3,5-dihydroxycyclopentyl]he...
 61 61  0  0  0  0  0  0  0  0999 V2000
    8.2735    0.5333   -0.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3329    1.6178   -0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9029    1.3225   -0.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5381   -0.0160   -0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1397   -0.4505   -0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1075    0.4955   -0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8890    1.4912   -0.7117 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3366    0.2447    1.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7448   -0.9546    1.7774 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8721    0.3857    1.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    0.3360    2.3546 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1381   -0.4420    0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2039   -1.9115    0.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4231   -2.5106    0.1418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5806   -2.2337    1.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7479   -1.2825    1.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0475   -0.7706    2.6251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3555   -0.2056    0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1585   -0.3469   -0.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6108   -0.1253   -0.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4619   -1.0902   -0.9117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9214   -1.1029   -0.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5915    0.1398   -0.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5147    1.2738   -1.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2078    2.4604   -0.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6407    3.1024    0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4626    2.8524   -1.1929 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0350    0.1457   -1.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2438   -0.3263   -0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3122    0.9500   -0.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6545    2.6307   -0.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658    1.6861    0.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2778    2.1550   -0.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    1.3201   -1.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3001   -0.7428   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6621    0.0882    0.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9761   -1.4454   -0.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1540   -0.6216   -1.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6692    1.0396    1.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6585   -0.9279    2.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6810    1.4641    0.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6091    1.1397    2.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2846   -0.1292   -0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4142   -2.3470   -0.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5138   -3.1756   -0.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   -2.1195    2.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9501   -3.2739    1.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6514   -1.8341    1.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6294    0.0044    2.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5130    0.7736    0.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0180   -1.3338   -1.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8407    0.4146   -1.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9464    0.8036   -0.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0583   -2.0643   -1.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3462   -1.3773   -1.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2335   -1.9367   -0.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6846   -0.0616   -0.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2222    0.5079    0.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5088    1.5132   -1.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0809    0.9768   -2.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0878    3.2911   -0.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 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  2  3
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 18 12  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  8 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 17 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 21 54  1  0
 22 55  1  0
 22 56  1  0
 23 57  1  0
 23 58  1  0
 24 59  1  0
 24 60  1  0
 27 61  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(Z)-7-[(1R,2R,3R,5S)-2-(1,2-Dihydroxy-3-oxooctyl)-3,5-dihydroxycyclopentyl]hept-5-enoate	Generator

Chemical Formula

C₂₀H₃₄O₇

Average Molecular Weight

386.485

Monoisotopic Molecular Weight

386.230453435

IUPAC Name

7-[2-(1,2-dihydroxy-3-oxooctyl)-3,5-dihydroxycyclopentyl]hept-5-enoic acid

Traditional Name

7-[2-(1,2-dihydroxy-3-oxooctyl)-3,5-dihydroxycyclopentyl]hept-5-enoic acid

CAS Registry Number

Not Available

SMILES

CCCCCC(=O)C(O)C(O)C1C(O)CC(O)C1CC=CCCCC(O)=O

InChI Identifier

InChI=1S/C20H34O7/c1-2-3-6-10-14(21)19(26)20(27)18-13(15(22)12-16(18)23)9-7-4-5-8-11-17(24)25/h4,7,13,15-16,18-20,22-23,26-27H,2-3,5-6,8-12H2,1H3,(H,24,25)

InChI Key

MUEUGPOTDVINAD-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
Long-chain fatty acid
Hydroxy fatty acid
Fatty acid
Unsaturated fatty acid
Monosaccharide
Cyclopentanol
Beta-hydroxy ketone
Acyloin
Cyclic alcohol
Alpha-hydroxy ketone
Secondary alcohol
Ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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	1.52	ALOGPS
logP	1.12	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	4.31	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	135.29 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	101.23 m³·mol⁻¹	ChemAxon
Polarizability	42.7 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]+	200.366	30932474
DeepCCS	[M-H]-	198.008	30932474
DeepCCS	[M-2H]-	230.894	30932474
DeepCCS	[M+Na]+	206.459	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(Z)-7-[(1R,2R,3R,5S)-2-(1,2-Dihydroxy-3-oxooctyl)-3,5-dihydroxycyclopentyl]hept-5-enoic acid	CCCCCC(=O)C(O)C(O)C1C(O)CC(O)C1CC=CCCCC(O)=O	4523.4	Standard polar	33892256
(Z)-7-[(1R,2R,3R,5S)-2-(1,2-Dihydroxy-3-oxooctyl)-3,5-dihydroxycyclopentyl]hept-5-enoic acid	CCCCCC(=O)C(O)C(O)C1C(O)CC(O)C1CC=CCCCC(O)=O	2538.2	Standard non polar	33892256
(Z)-7-[(1R,2R,3R,5S)-2-(1,2-Dihydroxy-3-oxooctyl)-3,5-dihydroxycyclopentyl]hept-5-enoic acid	CCCCCC(=O)C(O)C(O)C1C(O)CC(O)C1CC=CCCCC(O)=O	2996.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(Z)-7-[(1R,2R,3R,5S)-2-(1,2-Dihydroxy-3-oxooctyl)-3,5-dihydroxycyclopentyl]hept-5-enoic acid,6TMS,isomer #1	CCCCCC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C1CC=CCCCC(=O)O[Si](C)(C)C	2946.3	Semi standard non polar	33892256
(Z)-7-[(1R,2R,3R,5S)-2-(1,2-Dihydroxy-3-oxooctyl)-3,5-dihydroxycyclopentyl]hept-5-enoic acid,6TMS,isomer #1	CCCCCC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C1CC=CCCCC(=O)O[Si](C)(C)C	3012.4	Standard non polar	33892256
(Z)-7-[(1R,2R,3R,5S)-2-(1,2-Dihydroxy-3-oxooctyl)-3,5-dihydroxycyclopentyl]hept-5-enoic acid,6TMS,isomer #1	CCCCCC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C1CC=CCCCC(=O)O[Si](C)(C)C	3105.0	Standard polar	33892256
(Z)-7-[(1R,2R,3R,5S)-2-(1,2-Dihydroxy-3-oxooctyl)-3,5-dihydroxycyclopentyl]hept-5-enoic acid,6TMS,isomer #2	CCCCC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C1CC=CCCCC(=O)O[Si](C)(C)C	2924.5	Semi standard non polar	33892256
(Z)-7-[(1R,2R,3R,5S)-2-(1,2-Dihydroxy-3-oxooctyl)-3,5-dihydroxycyclopentyl]hept-5-enoic acid,6TMS,isomer #2	CCCCC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C1CC=CCCCC(=O)O[Si](C)(C)C	3066.2	Standard non polar	33892256
(Z)-7-[(1R,2R,3R,5S)-2-(1,2-Dihydroxy-3-oxooctyl)-3,5-dihydroxycyclopentyl]hept-5-enoic acid,6TMS,isomer #2	CCCCC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C1CC=CCCCC(=O)O[Si](C)(C)C	3127.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-7-[(1R,2R,3R,5S)-2-(1,2-Dihydroxy-3-oxooctyl)-3,5-dihydroxycyclopentyl]hept-5-enoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ap3-5296000000-fb751060e51a16627923	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-7-[(1R,2R,3R,5S)-2-(1,2-Dihydroxy-3-oxooctyl)-3,5-dihydroxycyclopentyl]hept-5-enoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-7-[(1R,2R,3R,5S)-2-(1,2-Dihydroxy-3-oxooctyl)-3,5-dihydroxycyclopentyl]hept-5-enoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-7-[(1R,2R,3R,5S)-2-(1,2-Dihydroxy-3-oxooctyl)-3,5-dihydroxycyclopentyl]hept-5-enoic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-7-[(1R,2R,3R,5S)-2-(1,2-Dihydroxy-3-oxooctyl)-3,5-dihydroxycyclopentyl]hept-5-enoic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-7-[(1R,2R,3R,5S)-2-(1,2-Dihydroxy-3-oxooctyl)-3,5-dihydroxycyclopentyl]hept-5-enoic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-7-[(1R,2R,3R,5S)-2-(1,2-Dihydroxy-3-oxooctyl)-3,5-dihydroxycyclopentyl]hept-5-enoic acid GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-7-[(1R,2R,3R,5S)-2-(1,2-Dihydroxy-3-oxooctyl)-3,5-dihydroxycyclopentyl]hept-5-enoic acid GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-7-[(1R,2R,3R,5S)-2-(1,2-Dihydroxy-3-oxooctyl)-3,5-dihydroxycyclopentyl]hept-5-enoic acid GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-7-[(1R,2R,3R,5S)-2-(1,2-Dihydroxy-3-oxooctyl)-3,5-dihydroxycyclopentyl]hept-5-enoic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-7-[(1R,2R,3R,5S)-2-(1,2-Dihydroxy-3-oxooctyl)-3,5-dihydroxycyclopentyl]hept-5-enoic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-7-[(1R,2R,3R,5S)-2-(1,2-Dihydroxy-3-oxooctyl)-3,5-dihydroxycyclopentyl]hept-5-enoic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-7-[(1R,2R,3R,5S)-2-(1,2-Dihydroxy-3-oxooctyl)-3,5-dihydroxycyclopentyl]hept-5-enoic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-7-[(1R,2R,3R,5S)-2-(1,2-Dihydroxy-3-oxooctyl)-3,5-dihydroxycyclopentyl]hept-5-enoic acid GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-7-[(1R,2R,3R,5S)-2-(1,2-Dihydroxy-3-oxooctyl)-3,5-dihydroxycyclopentyl]hept-5-enoic acid GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-7-[(1R,2R,3R,5S)-2-(1,2-Dihydroxy-3-oxooctyl)-3,5-dihydroxycyclopentyl]hept-5-enoic acid GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-7-[(1R,2R,3R,5S)-2-(1,2-Dihydroxy-3-oxooctyl)-3,5-dihydroxycyclopentyl]hept-5-enoic acid GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-7-[(1R,2R,3R,5S)-2-(1,2-Dihydroxy-3-oxooctyl)-3,5-dihydroxycyclopentyl]hept-5-enoic acid GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-7-[(1R,2R,3R,5S)-2-(1,2-Dihydroxy-3-oxooctyl)-3,5-dihydroxycyclopentyl]hept-5-enoic acid GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-7-[(1R,2R,3R,5S)-2-(1,2-Dihydroxy-3-oxooctyl)-3,5-dihydroxycyclopentyl]hept-5-enoic acid GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-7-[(1R,2R,3R,5S)-2-(1,2-Dihydroxy-3-oxooctyl)-3,5-dihydroxycyclopentyl]hept-5-enoic acid GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-7-[(1R,2R,3R,5S)-2-(1,2-Dihydroxy-3-oxooctyl)-3,5-dihydroxycyclopentyl]hept-5-enoic acid GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-7-[(1R,2R,3R,5S)-2-(1,2-Dihydroxy-3-oxooctyl)-3,5-dihydroxycyclopentyl]hept-5-enoic acid GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-7-[(1R,2R,3R,5S)-2-(1,2-Dihydroxy-3-oxooctyl)-3,5-dihydroxycyclopentyl]hept-5-enoic acid GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-7-[(1R,2R,3R,5S)-2-(1,2-Dihydroxy-3-oxooctyl)-3,5-dihydroxycyclopentyl]hept-5-enoic acid GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-7-[(1R,2R,3R,5S)-2-(1,2-Dihydroxy-3-oxooctyl)-3,5-dihydroxycyclopentyl]hept-5-enoic acid 10V, Positive-QTOF	splash10-0uy0-0039000000-7261772e2fae907b0463	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-7-[(1R,2R,3R,5S)-2-(1,2-Dihydroxy-3-oxooctyl)-3,5-dihydroxycyclopentyl]hept-5-enoic acid 20V, Positive-QTOF	splash10-0nti-4494000000-e67768435ae7cef4d65f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-7-[(1R,2R,3R,5S)-2-(1,2-Dihydroxy-3-oxooctyl)-3,5-dihydroxycyclopentyl]hept-5-enoic acid 40V, Positive-QTOF	splash10-05o3-9110000000-74b14f109cb65acf4912	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-7-[(1R,2R,3R,5S)-2-(1,2-Dihydroxy-3-oxooctyl)-3,5-dihydroxycyclopentyl]hept-5-enoic acid 10V, Negative-QTOF	splash10-000i-0009000000-fe60636f1c85d26574d3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-7-[(1R,2R,3R,5S)-2-(1,2-Dihydroxy-3-oxooctyl)-3,5-dihydroxycyclopentyl]hept-5-enoic acid 20V, Negative-QTOF	splash10-000i-9674000000-64acb838013c8bccfa6d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-7-[(1R,2R,3R,5S)-2-(1,2-Dihydroxy-3-oxooctyl)-3,5-dihydroxycyclopentyl]hept-5-enoic acid 40V, Negative-QTOF	splash10-052r-7490000000-c4fb2152402aaf439c28	2021-10-12	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

78409907

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 (Z)-7-[(1R,2R,3R,5S)-2-(1,2-Dihydroxy-3-oxooctyl)-3,5-dihydroxycyclopentyl]hept-5-enoic acid (HMDB0244520)

MOL for HMDB0244520 ((Z)-7-[(1R,2R,3R,5S)-2-(1,2-Dihydroxy-3-oxooctyl)-3,5-dihydroxycyclopentyl]hept-5-enoic acid)

3D MOL for HMDB0244520 ((Z)-7-[(1R,2R,3R,5S)-2-(1,2-Dihydroxy-3-oxooctyl)-3,5-dihydroxycyclopentyl]hept-5-enoic acid)

3D SDF for HMDB0244520 ((Z)-7-[(1R,2R,3R,5S)-2-(1,2-Dihydroxy-3-oxooctyl)-3,5-dihydroxycyclopentyl]hept-5-enoic acid)

3D-SDF for HMDB0244520 ((Z)-7-[(1R,2R,3R,5S)-2-(1,2-Dihydroxy-3-oxooctyl)-3,5-dihydroxycyclopentyl]hept-5-enoic acid)

PDB for HMDB0244520 ((Z)-7-[(1R,2R,3R,5S)-2-(1,2-Dihydroxy-3-oxooctyl)-3,5-dihydroxycyclopentyl]hept-5-enoic acid)

3D PDB for HMDB0244520 ((Z)-7-[(1R,2R,3R,5S)-2-(1,2-Dihydroxy-3-oxooctyl)-3,5-dihydroxycyclopentyl]hept-5-enoic acid)

SMILES for HMDB0244520 ((Z)-7-[(1R,2R,3R,5S)-2-(1,2-Dihydroxy-3-oxooctyl)-3,5-dihydroxycyclopentyl]hept-5-enoic acid)

INCHI for HMDB0244520 ((Z)-7-[(1R,2R,3R,5S)-2-(1,2-Dihydroxy-3-oxooctyl)-3,5-dihydroxycyclopentyl]hept-5-enoic acid)

Structure for HMDB0244520 ((Z)-7-[(1R,2R,3R,5S)-2-(1,2-Dihydroxy-3-oxooctyl)-3,5-dihydroxycyclopentyl]hept-5-enoic acid)

3D Structure for HMDB0244520 ((Z)-7-[(1R,2R,3R,5S)-2-(1,2-Dihydroxy-3-oxooctyl)-3,5-dihydroxycyclopentyl]hept-5-enoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra