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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:40:48 UTC

Update Date

2021-09-26 22:52:19 UTC

HMDB ID

HMDB0244526

Secondary Accession Numbers

None

Metabolite Identification

Common Name

7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-5-heptenoic acid propan-2-yl ester

Description

7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-5-heptenoic acid propan-2-yl ester, also known as isopropyl 7-((1R,2R,3R,5S)-3,5-dihydroxy-2-((R)-3-hydroxy-5-phenylpentyl)cyclopentyl)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 7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-5-heptenoic acid propan-2-yl ester. This compound has been identified in human blood as reported by (PMID: 31557052 ). 7-[(1r,2r,3r,5s)-3,5-dihydroxy-2-[(3r)-3-hydroxy-5-phenylpentyl]cyclopentyl]-5-heptenoic acid propan-2-yl ester is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-5-heptenoic acid propan-2-yl ester 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

  Mrv1652309102123412D          

 31 32  0  0  0  0            999 V2000
    7.3319   -3.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0464   -3.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0464   -2.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7609   -3.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4753   -3.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4753   -2.3813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1898   -3.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9043   -3.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6187   -3.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3332   -3.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0477   -3.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7622   -3.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7622   -2.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0947   -1.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3497   -1.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1747   -1.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4296   -1.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1704   -3.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3419   -4.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1265   -4.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2980   -5.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0827   -5.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2542   -6.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6411   -6.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8565   -6.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6596   -0.4443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3101   -2.1513    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
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  8  9  1  0  0  0  0
 10  9  1  4  0  0  0
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 17 18  1  0  0  0  0
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 23 28  1  0  0  0  0
 20 29  1  0  0  0  0
 16 30  1  0  0  0  0
 14 31  1  0  0  0  0
M  END

HMDB0244526
     RDKit          3D
7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-...
 71 72  0  0  0  0  0  0  0  0999 V2000
    5.2230   -0.9581   -3.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6483   -2.0473    1.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1530   -1.4291    3.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0641    2.3645   -1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5477    0.1395   -2.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2380    1.6996   -2.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
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 31 26  1  0
  1 32  1  0
  1 33  1  0
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 31 71  1  0
M  END

  Mrv1652309102123412D          

 31 32  0  0  0  0            999 V2000
    7.3319   -3.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0464   -3.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0464   -2.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7609   -3.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4753   -3.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4753   -2.3813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1898   -3.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9043   -3.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6187   -3.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3332   -3.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0477   -3.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7622   -3.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1704   -3.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  9  1  4  0  0  0
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M  END
> <DATABASE_ID>
HMDB0244526

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)OC(=O)CCCC=CCC1C(O)CC(O)C1CCC(O)CCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H40O5/c1-19(2)31-26(30)13-9-4-3-8-12-22-23(25(29)18-24(22)28)17-16-21(27)15-14-20-10-6-5-7-11-20/h3,5-8,10-11,19,21-25,27-29H,4,9,12-18H2,1-2H3

> <INCHI_KEY>
GGXICVAJURFBLW-UHFFFAOYSA-N

> <FORMULA>
C26H40O5

> <MOLECULAR_WEIGHT>
432.601

> <EXACT_MASS>
432.287574388

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
51.178594994821964

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propan-2-yl 7-[3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate

> <ALOGPS_LOGP>
4.16

> <JCHEM_LOGP>
3.9810122920000004

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.030507756558752

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.468506924942975

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6894106134355082

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
124.3376

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isopropyl 7-[3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244526
     RDKit          3D
7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-...
 71 72  0  0  0  0  0  0  0  0999 V2000
    5.2230   -0.9581   -3.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7786   -0.9707   -1.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6177    0.2594   -1.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7678   -1.0257   -0.8853 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7419   -2.0587    0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6077   -2.9662    0.0391 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6483   -2.0473    1.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2269   -1.5100    2.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1530   -1.4291    3.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1473   -0.4143    3.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2548    0.3929    2.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1196    1.3859    1.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5573    1.0746    0.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5923    1.2334   -0.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2597    2.4399   -0.5206 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6927    1.1703   -1.8613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5754    1.8598   -1.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5370    3.1471   -2.0195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5270    2.0296    0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7830    1.7261    0.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3279    0.3589    0.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6164    0.2076    1.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5827    1.1151    1.0279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0937   -1.2078    1.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4242   -1.7704    0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5210   -1.0656   -0.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3590   -0.0107   -1.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4471    0.6124   -2.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7321    0.1798   -1.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9009   -0.8768   -0.9933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8352   -1.4918   -0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859   -1.7988   -3.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4508   -0.0073   -3.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1230   -1.1483   -3.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4476   -1.8452   -1.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5814    0.2449   -2.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7815    0.2149   -0.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0523    1.1871   -1.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3747   -3.1454    1.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7808   -1.5835    0.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6196   -0.4923    2.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0737   -2.1730    2.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6880   -2.4382    3.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5940   -1.0908    4.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2353   -0.3253    3.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0858    0.4336    1.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4934    2.4208    1.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3447    1.1630    2.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2494    0.0114    0.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    0.3610   -0.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0641    2.3645   -1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5477    0.1395   -2.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2380    1.6996   -2.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4880    1.3875   -1.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7138    3.8567   -1.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1632    3.0613    0.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6136    1.8910    1.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5402    2.4875    0.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4164   -0.0025   -0.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6284   -0.3884    1.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3415    0.4504    2.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4973    1.9217    1.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9414   -1.2480    2.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2341   -1.8181    1.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6232   -2.8569    0.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5250   -1.7094   -0.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3735    0.3510   -1.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3038    1.4377   -2.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5869    0.6416   -2.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9213   -1.2127   -0.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9813   -2.3205    0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 19 13  1  0
 31 26  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 14 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 18 55  1  0
 19 56  1  0
 20 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  0
 23 62  1  0
 24 63  1  0
 24 64  1  0
 25 65  1  0
 25 66  1  0
 27 67  1  0
 28 68  1  0
 29 69  1  0
 30 70  1  0
 31 71  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      13.686  -6.755   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.020  -5.985   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.020  -4.445   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      16.354  -6.755   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      17.687  -5.985   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      17.687  -4.445   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      19.021  -6.755   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.355  -5.985   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.688  -6.755   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      23.022  -5.985   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.356  -6.755   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.689  -5.985   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      25.689  -4.445   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      24.443  -3.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.919  -2.075   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      26.459  -2.075   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      26.935  -3.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      28.400  -4.016   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      28.720  -5.522   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      30.185  -5.998   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      30.505  -7.504   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      31.969  -7.980   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      32.290  -9.487   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      33.754  -9.963   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      34.074 -11.469   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      32.930 -12.499   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      31.465 -12.023   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      31.145 -10.517   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      31.329  -4.968   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      27.365  -0.829   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      22.979  -4.016   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   17                                                  
CONECT   14   13   15   31                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   30                                                  
CONECT   17   16   13   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   29                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
CONECT   29   20                                                            
CONECT   30   16                                                            
CONECT   31   14                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   64    0
END

COMPND    HMDB0244526
HETATM    1  C1  UNL     1       5.223  -0.958  -3.273  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.779  -0.971  -1.888  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.618   0.259  -1.567  1.00  0.00           C  
HETATM    4  O1  UNL     1       4.768  -1.026  -0.885  1.00  0.00           O  
HETATM    5  C4  UNL     1       4.742  -2.059   0.054  1.00  0.00           C  
HETATM    6  O2  UNL     1       5.608  -2.966   0.039  1.00  0.00           O  
HETATM    7  C5  UNL     1       3.648  -2.047   1.079  1.00  0.00           C  
HETATM    8  C6  UNL     1       4.227  -1.510   2.366  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.153  -1.429   3.404  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.147  -0.414   3.072  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.255   0.393   2.043  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.120   1.386   1.835  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.557   1.075   0.472  1.00  0.00           C  
HETATM   14  C12 UNL     1       1.592   1.233  -0.629  1.00  0.00           C  
HETATM   15  O3  UNL     1       2.260   2.440  -0.521  1.00  0.00           O  
HETATM   16  C13 UNL     1       0.693   1.170  -1.861  1.00  0.00           C  
HETATM   17  C14 UNL     1      -0.575   1.860  -1.429  1.00  0.00           C  
HETATM   18  O4  UNL     1      -0.537   3.147  -2.020  1.00  0.00           O  
HETATM   19  C15 UNL     1      -0.527   2.030   0.037  1.00  0.00           C  
HETATM   20  C16 UNL     1      -1.783   1.726   0.780  1.00  0.00           C  
HETATM   21  C17 UNL     1      -2.328   0.359   0.587  1.00  0.00           C  
HETATM   22  C18 UNL     1      -3.616   0.208   1.406  1.00  0.00           C  
HETATM   23  O5  UNL     1      -4.583   1.115   1.028  1.00  0.00           O  
HETATM   24  C19 UNL     1      -4.094  -1.208   1.430  1.00  0.00           C  
HETATM   25  C20 UNL     1      -4.424  -1.770   0.095  1.00  0.00           C  
HETATM   26  C21 UNL     1      -5.521  -1.066  -0.600  1.00  0.00           C  
HETATM   27  C22 UNL     1      -5.359  -0.011  -1.466  1.00  0.00           C  
HETATM   28  C23 UNL     1      -6.447   0.612  -2.095  1.00  0.00           C  
HETATM   29  C24 UNL     1      -7.732   0.180  -1.860  1.00  0.00           C  
HETATM   30  C25 UNL     1      -7.901  -0.877  -0.993  1.00  0.00           C  
HETATM   31  C26 UNL     1      -6.835  -1.492  -0.373  1.00  0.00           C  
HETATM   32  H1  UNL     1       5.686  -1.799  -3.849  1.00  0.00           H  
HETATM   33  H2  UNL     1       5.451  -0.007  -3.796  1.00  0.00           H  
HETATM   34  H3  UNL     1       4.123  -1.148  -3.297  1.00  0.00           H  
HETATM   35  H4  UNL     1       6.448  -1.845  -1.738  1.00  0.00           H  
HETATM   36  H5  UNL     1       7.581   0.245  -2.080  1.00  0.00           H  
HETATM   37  H6  UNL     1       6.781   0.215  -0.453  1.00  0.00           H  
HETATM   38  H7  UNL     1       6.052   1.187  -1.776  1.00  0.00           H  
HETATM   39  H8  UNL     1       3.375  -3.145   1.241  1.00  0.00           H  
HETATM   40  H9  UNL     1       2.781  -1.584   0.670  1.00  0.00           H  
HETATM   41  H10 UNL     1       4.620  -0.492   2.168  1.00  0.00           H  
HETATM   42  H11 UNL     1       5.074  -2.173   2.705  1.00  0.00           H  
HETATM   43  H12 UNL     1       2.688  -2.438   3.587  1.00  0.00           H  
HETATM   44  H13 UNL     1       3.594  -1.091   4.400  1.00  0.00           H  
HETATM   45  H14 UNL     1       1.235  -0.325   3.733  1.00  0.00           H  
HETATM   46  H15 UNL     1       3.086   0.434   1.364  1.00  0.00           H  
HETATM   47  H16 UNL     1       1.493   2.421   1.908  1.00  0.00           H  
HETATM   48  H17 UNL     1       0.345   1.163   2.585  1.00  0.00           H  
HETATM   49  H18 UNL     1       0.249   0.011   0.437  1.00  0.00           H  
HETATM   50  H19 UNL     1       2.255   0.361  -0.599  1.00  0.00           H  
HETATM   51  H20 UNL     1       3.064   2.365  -1.126  1.00  0.00           H  
HETATM   52  H21 UNL     1       0.548   0.139  -2.192  1.00  0.00           H  
HETATM   53  H22 UNL     1       1.238   1.700  -2.671  1.00  0.00           H  
HETATM   54  H23 UNL     1      -1.488   1.387  -1.837  1.00  0.00           H  
HETATM   55  H24 UNL     1      -0.714   3.857  -1.376  1.00  0.00           H  
HETATM   56  H25 UNL     1      -0.163   3.061   0.304  1.00  0.00           H  
HETATM   57  H26 UNL     1      -1.614   1.891   1.872  1.00  0.00           H  
HETATM   58  H27 UNL     1      -2.540   2.488   0.488  1.00  0.00           H  
HETATM   59  H28 UNL     1      -2.416  -0.003  -0.431  1.00  0.00           H  
HETATM   60  H29 UNL     1      -1.628  -0.388   1.080  1.00  0.00           H  
HETATM   61  H30 UNL     1      -3.342   0.450   2.477  1.00  0.00           H  
HETATM   62  H31 UNL     1      -4.497   1.922   1.567  1.00  0.00           H  
HETATM   63  H32 UNL     1      -4.941  -1.248   2.153  1.00  0.00           H  
HETATM   64  H33 UNL     1      -3.234  -1.818   1.838  1.00  0.00           H  
HETATM   65  H34 UNL     1      -4.623  -2.857   0.218  1.00  0.00           H  
HETATM   66  H35 UNL     1      -3.525  -1.709  -0.551  1.00  0.00           H  
HETATM   67  H36 UNL     1      -4.374   0.351  -1.675  1.00  0.00           H  
HETATM   68  H37 UNL     1      -6.304   1.438  -2.771  1.00  0.00           H  
HETATM   69  H38 UNL     1      -8.587   0.642  -2.332  1.00  0.00           H  
HETATM   70  H39 UNL     1      -8.921  -1.213  -0.813  1.00  0.00           H  
HETATM   71  H40 UNL     1      -6.981  -2.321   0.305  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    4   35
CONECT    3   36   37   38
CONECT    4    5
CONECT    5    6    6    7
CONECT    7    8   39   40
CONECT    8    9   41   42
CONECT    9   10   43   44
CONECT   10   11   11   45
CONECT   11   12   46
CONECT   12   13   47   48
CONECT   13   14   19   49
CONECT   14   15   16   50
CONECT   15   51
CONECT   16   17   52   53
CONECT   17   18   19   54
CONECT   18   55
CONECT   19   20   56
CONECT   20   21   57   58
CONECT   21   22   59   60
CONECT   22   23   24   61
CONECT   23   62
CONECT   24   25   63   64
CONECT   25   26   65   66
CONECT   26   27   27   31
CONECT   27   28   67
CONECT   28   29   29   68
CONECT   29   30   69
CONECT   30   31   31   70
CONECT   31   71
END

HMDB0244526
     RDKit          3D
7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-...
 71 72  0  0  0  0  0  0  0  0999 V2000
    5.2230   -0.9581   -3.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7786   -0.9707   -1.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6177    0.2594   -1.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7678   -1.0257   -0.8853 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7419   -2.0587    0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6077   -2.9662    0.0391 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6483   -2.0473    1.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2269   -1.5100    2.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1530   -1.4291    3.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1473   -0.4143    3.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2548    0.3929    2.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1196    1.3859    1.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5573    1.0746    0.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5923    1.2334   -0.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2597    2.4399   -0.5206 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6927    1.1703   -1.8613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5754    1.8598   -1.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5370    3.1471   -2.0195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5270    2.0296    0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7830    1.7261    0.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3279    0.3589    0.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6164    0.2076    1.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5827    1.1151    1.0279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0937   -1.2078    1.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4242   -1.7704    0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5210   -1.0656   -0.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3590   -0.0107   -1.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4471    0.6124   -2.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7321    0.1798   -1.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9009   -0.8768   -0.9933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8352   -1.4918   -0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859   -1.7988   -3.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4508   -0.0073   -3.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1230   -1.1483   -3.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4476   -1.8452   -1.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5814    0.2449   -2.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7815    0.2149   -0.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0523    1.1871   -1.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3747   -3.1454    1.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7808   -1.5835    0.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6196   -0.4923    2.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0737   -2.1730    2.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6880   -2.4382    3.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5940   -1.0908    4.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2353   -0.3253    3.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0858    0.4336    1.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4934    2.4208    1.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3447    1.1630    2.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2494    0.0114    0.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    0.3610   -0.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0641    2.3645   -1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5477    0.1395   -2.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2380    1.6996   -2.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4880    1.3875   -1.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7138    3.8567   -1.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1632    3.0613    0.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6136    1.8910    1.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5402    2.4875    0.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4164   -0.0025   -0.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6284   -0.3884    1.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3415    0.4504    2.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4973    1.9217    1.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9414   -1.2480    2.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2341   -1.8181    1.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6232   -2.8569    0.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5250   -1.7094   -0.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3735    0.3510   -1.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3038    1.4377   -2.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5869    0.6416   -2.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9213   -1.2127   -0.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9813   -2.3205    0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
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 19 13  1  0
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  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  7 39  1  0
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 31 71  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-5-heptenoate propan-2-yl ester	Generator
Isopropyl 7-((1R,2R,3R,5S)-3,5-dihydroxy-2-((R)-3-hydroxy-5-phenylpentyl)cyclopentyl)hept-5-enoic acid	HMDB

Chemical Formula

C₂₆H₄₀O₅

Average Molecular Weight

432.601

Monoisotopic Molecular Weight

432.287574388

IUPAC Name

propan-2-yl 7-[3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate

Traditional Name

isopropyl 7-[3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate

CAS Registry Number

Not Available

SMILES

CC(C)OC(=O)CCCC=CCC1C(O)CC(O)C1CCC(O)CCC1=CC=CC=C1

InChI Identifier

InChI=1S/C26H40O5/c1-19(2)31-26(30)13-9-4-3-8-12-22-23(25(29)18-24(22)28)17-16-21(27)15-14-20-10-6-5-7-11-20/h3,5-8,10-11,19,21-25,27-29H,4,9,12-18H2,1-2H3

InChI Key

GGXICVAJURFBLW-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
Fatty acid ester
Monocyclic benzene moiety
Cyclopentanol
Benzenoid
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organic oxygen compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic 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	4.16	ALOGPS
logP	3.98	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	14.47	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	124.34 m³·mol⁻¹	ChemAxon
Polarizability	51.18 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	211.528	30932474
DeepCCS	[M-H]-	208.985	30932474
DeepCCS	[M-2H]-	243.587	30932474
DeepCCS	[M+Na]+	219.294	30932474
AllCCS	[M+H]+	214.0	32859911
AllCCS	[M+H-H2O]+	211.9	32859911
AllCCS	[M+NH4]+	216.0	32859911
AllCCS	[M+Na]+	216.6	32859911
AllCCS	[M-H]-	207.9	32859911
AllCCS	[M+Na-2H]-	210.3	32859911
AllCCS	[M+HCOO]-	213.2	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-5-heptenoic acid propan-2-yl ester,1TMS,isomer #1	CC(C)OC(=O)CCCC=CCC1C(O[Si](C)(C)C)CC(O)C1CCC(O)CCC1=CC=CC=C1	3360.6	Semi standard non polar	33892256
7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-5-heptenoic acid propan-2-yl ester,1TMS,isomer #1	CC(C)OC(=O)CCCC=CCC1C(O[Si](C)(C)C)CC(O)C1CCC(O)CCC1=CC=CC=C1	3126.0	Standard non polar	33892256
7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-5-heptenoic acid propan-2-yl ester,1TMS,isomer #1	CC(C)OC(=O)CCCC=CCC1C(O[Si](C)(C)C)CC(O)C1CCC(O)CCC1=CC=CC=C1	4171.1	Standard polar	33892256
7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-5-heptenoic acid propan-2-yl ester,1TMS,isomer #2	CC(C)OC(=O)CCCC=CCC1C(O)CC(O[Si](C)(C)C)C1CCC(O)CCC1=CC=CC=C1	3364.3	Semi standard non polar	33892256
7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-5-heptenoic acid propan-2-yl ester,1TMS,isomer #2	CC(C)OC(=O)CCCC=CCC1C(O)CC(O[Si](C)(C)C)C1CCC(O)CCC1=CC=CC=C1	3133.9	Standard non polar	33892256
7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-5-heptenoic acid propan-2-yl ester,1TMS,isomer #2	CC(C)OC(=O)CCCC=CCC1C(O)CC(O[Si](C)(C)C)C1CCC(O)CCC1=CC=CC=C1	4172.0	Standard polar	33892256
7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-5-heptenoic acid propan-2-yl ester,1TMS,isomer #3	CC(C)OC(=O)CCCC=CCC1C(O)CC(O)C1CCC(CCC1=CC=CC=C1)O[Si](C)(C)C	3408.5	Semi standard non polar	33892256
7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-5-heptenoic acid propan-2-yl ester,1TMS,isomer #3	CC(C)OC(=O)CCCC=CCC1C(O)CC(O)C1CCC(CCC1=CC=CC=C1)O[Si](C)(C)C	3190.5	Standard non polar	33892256
7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-5-heptenoic acid propan-2-yl ester,1TMS,isomer #3	CC(C)OC(=O)CCCC=CCC1C(O)CC(O)C1CCC(CCC1=CC=CC=C1)O[Si](C)(C)C	4248.4	Standard polar	33892256
7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-5-heptenoic acid propan-2-yl ester,2TMS,isomer #1	CC(C)OC(=O)CCCC=CCC1C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C1CCC(O)CCC1=CC=CC=C1	3316.7	Semi standard non polar	33892256
7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-5-heptenoic acid propan-2-yl ester,2TMS,isomer #1	CC(C)OC(=O)CCCC=CCC1C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C1CCC(O)CCC1=CC=CC=C1	3160.7	Standard non polar	33892256
7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-5-heptenoic acid propan-2-yl ester,2TMS,isomer #1	CC(C)OC(=O)CCCC=CCC1C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C1CCC(O)CCC1=CC=CC=C1	3818.1	Standard polar	33892256
7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-5-heptenoic acid propan-2-yl ester,2TMS,isomer #2	CC(C)OC(=O)CCCC=CCC1C(O[Si](C)(C)C)CC(O)C1CCC(CCC1=CC=CC=C1)O[Si](C)(C)C	3288.0	Semi standard non polar	33892256
7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-5-heptenoic acid propan-2-yl ester,2TMS,isomer #2	CC(C)OC(=O)CCCC=CCC1C(O[Si](C)(C)C)CC(O)C1CCC(CCC1=CC=CC=C1)O[Si](C)(C)C	3214.4	Standard non polar	33892256
7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-5-heptenoic acid propan-2-yl ester,2TMS,isomer #2	CC(C)OC(=O)CCCC=CCC1C(O[Si](C)(C)C)CC(O)C1CCC(CCC1=CC=CC=C1)O[Si](C)(C)C	3917.5	Standard polar	33892256
7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-5-heptenoic acid propan-2-yl ester,2TMS,isomer #3	CC(C)OC(=O)CCCC=CCC1C(O)CC(O[Si](C)(C)C)C1CCC(CCC1=CC=CC=C1)O[Si](C)(C)C	3295.1	Semi standard non polar	33892256
7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-5-heptenoic acid propan-2-yl ester,2TMS,isomer #3	CC(C)OC(=O)CCCC=CCC1C(O)CC(O[Si](C)(C)C)C1CCC(CCC1=CC=CC=C1)O[Si](C)(C)C	3216.1	Standard non polar	33892256
7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-5-heptenoic acid propan-2-yl ester,2TMS,isomer #3	CC(C)OC(=O)CCCC=CCC1C(O)CC(O[Si](C)(C)C)C1CCC(CCC1=CC=CC=C1)O[Si](C)(C)C	3917.2	Standard polar	33892256
7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-5-heptenoic acid propan-2-yl ester,3TMS,isomer #1	CC(C)OC(=O)CCCC=CCC1C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C1CCC(CCC1=CC=CC=C1)O[Si](C)(C)C	3223.8	Semi standard non polar	33892256
7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-5-heptenoic acid propan-2-yl ester,3TMS,isomer #1	CC(C)OC(=O)CCCC=CCC1C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C1CCC(CCC1=CC=CC=C1)O[Si](C)(C)C	3210.0	Standard non polar	33892256
7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-5-heptenoic acid propan-2-yl ester,3TMS,isomer #1	CC(C)OC(=O)CCCC=CCC1C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C1CCC(CCC1=CC=CC=C1)O[Si](C)(C)C	3577.1	Standard polar	33892256
7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-5-heptenoic acid propan-2-yl ester,1TBDMS,isomer #1	CC(C)OC(=O)CCCC=CCC1C(O[Si](C)(C)C(C)(C)C)CC(O)C1CCC(O)CCC1=CC=CC=C1	3598.5	Semi standard non polar	33892256
7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-5-heptenoic acid propan-2-yl ester,1TBDMS,isomer #1	CC(C)OC(=O)CCCC=CCC1C(O[Si](C)(C)C(C)(C)C)CC(O)C1CCC(O)CCC1=CC=CC=C1	3329.4	Standard non polar	33892256
7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-5-heptenoic acid propan-2-yl ester,1TBDMS,isomer #1	CC(C)OC(=O)CCCC=CCC1C(O[Si](C)(C)C(C)(C)C)CC(O)C1CCC(O)CCC1=CC=CC=C1	4227.8	Standard polar	33892256
7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-5-heptenoic acid propan-2-yl ester,1TBDMS,isomer #2	CC(C)OC(=O)CCCC=CCC1C(O)CC(O[Si](C)(C)C(C)(C)C)C1CCC(O)CCC1=CC=CC=C1	3597.1	Semi standard non polar	33892256
7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-5-heptenoic acid propan-2-yl ester,1TBDMS,isomer #2	CC(C)OC(=O)CCCC=CCC1C(O)CC(O[Si](C)(C)C(C)(C)C)C1CCC(O)CCC1=CC=CC=C1	3337.9	Standard non polar	33892256
7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-5-heptenoic acid propan-2-yl ester,1TBDMS,isomer #2	CC(C)OC(=O)CCCC=CCC1C(O)CC(O[Si](C)(C)C(C)(C)C)C1CCC(O)CCC1=CC=CC=C1	4229.7	Standard polar	33892256
7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-5-heptenoic acid propan-2-yl ester,1TBDMS,isomer #3	CC(C)OC(=O)CCCC=CCC1C(O)CC(O)C1CCC(CCC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	3646.7	Semi standard non polar	33892256
7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-5-heptenoic acid propan-2-yl ester,1TBDMS,isomer #3	CC(C)OC(=O)CCCC=CCC1C(O)CC(O)C1CCC(CCC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	3406.8	Standard non polar	33892256
7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-5-heptenoic acid propan-2-yl ester,1TBDMS,isomer #3	CC(C)OC(=O)CCCC=CCC1C(O)CC(O)C1CCC(CCC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	4300.8	Standard polar	33892256
7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-5-heptenoic acid propan-2-yl ester,2TBDMS,isomer #1	CC(C)OC(=O)CCCC=CCC1C(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C1CCC(O)CCC1=CC=CC=C1	3779.1	Semi standard non polar	33892256
7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-5-heptenoic acid propan-2-yl ester,2TBDMS,isomer #1	CC(C)OC(=O)CCCC=CCC1C(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C1CCC(O)CCC1=CC=CC=C1	3536.1	Standard non polar	33892256
7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-5-heptenoic acid propan-2-yl ester,2TBDMS,isomer #1	CC(C)OC(=O)CCCC=CCC1C(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C1CCC(O)CCC1=CC=CC=C1	3931.5	Standard polar	33892256
7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-5-heptenoic acid propan-2-yl ester,2TBDMS,isomer #2	CC(C)OC(=O)CCCC=CCC1C(O[Si](C)(C)C(C)(C)C)CC(O)C1CCC(CCC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	3757.1	Semi standard non polar	33892256
7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-5-heptenoic acid propan-2-yl ester,2TBDMS,isomer #2	CC(C)OC(=O)CCCC=CCC1C(O[Si](C)(C)C(C)(C)C)CC(O)C1CCC(CCC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	3588.1	Standard non polar	33892256
7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-5-heptenoic acid propan-2-yl ester,2TBDMS,isomer #2	CC(C)OC(=O)CCCC=CCC1C(O[Si](C)(C)C(C)(C)C)CC(O)C1CCC(CCC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	4016.6	Standard polar	33892256
7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-5-heptenoic acid propan-2-yl ester,2TBDMS,isomer #3	CC(C)OC(=O)CCCC=CCC1C(O)CC(O[Si](C)(C)C(C)(C)C)C1CCC(CCC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	3762.7	Semi standard non polar	33892256
7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-5-heptenoic acid propan-2-yl ester,2TBDMS,isomer #3	CC(C)OC(=O)CCCC=CCC1C(O)CC(O[Si](C)(C)C(C)(C)C)C1CCC(CCC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	3590.6	Standard non polar	33892256
7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-5-heptenoic acid propan-2-yl ester,2TBDMS,isomer #3	CC(C)OC(=O)CCCC=CCC1C(O)CC(O[Si](C)(C)C(C)(C)C)C1CCC(CCC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	4016.7	Standard polar	33892256
7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-5-heptenoic acid propan-2-yl ester,3TBDMS,isomer #1	CC(C)OC(=O)CCCC=CCC1C(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C1CCC(CCC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	3903.2	Semi standard non polar	33892256
7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-5-heptenoic acid propan-2-yl ester,3TBDMS,isomer #1	CC(C)OC(=O)CCCC=CCC1C(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C1CCC(CCC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	3732.8	Standard non polar	33892256
7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-5-heptenoic acid propan-2-yl ester,3TBDMS,isomer #1	CC(C)OC(=O)CCCC=CCC1C(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C1CCC(CCC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	3728.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-5-heptenoic acid propan-2-yl ester GC-MS (Non-derivatized) - 70eV, Positive	splash10-00kf-5469500000-3070e3312e2f54422eeb	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-5-heptenoic acid propan-2-yl ester GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-5-heptenoic acid propan-2-yl ester GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-5-heptenoic acid propan-2-yl ester GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-5-heptenoic acid propan-2-yl ester 10V, Negative-QTOF	splash10-001i-0001900000-1b7b5dcba43a1725ab4f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-5-heptenoic acid propan-2-yl ester 20V, Negative-QTOF	splash10-05ai-1019400000-26284711fd786b2aa592	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-5-heptenoic acid propan-2-yl ester 40V, Negative-QTOF	splash10-0a4l-9521000000-3fb318e74064f7c25805	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-5-heptenoic acid propan-2-yl ester 10V, Positive-QTOF	splash10-00kb-0009500000-d2a48aae87364fb994dd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-5-heptenoic acid propan-2-yl ester 20V, Positive-QTOF	splash10-00xs-1129200000-ed0b6de04b391bc1df9d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-5-heptenoic acid propan-2-yl ester 40V, Positive-QTOF	splash10-052g-7900000000-8bffc330b362b9ac0f99	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

3753

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3890

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 7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-5-heptenoic acid propan-2-yl ester (HMDB0244526)

MOL for HMDB0244526 (7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-5-heptenoic acid propan-2-yl ester)

3D MOL for HMDB0244526 (7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-5-heptenoic acid propan-2-yl ester)

3D SDF for HMDB0244526 (7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-5-heptenoic acid propan-2-yl ester)

3D-SDF for HMDB0244526 (7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-5-heptenoic acid propan-2-yl ester)

PDB for HMDB0244526 (7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-5-heptenoic acid propan-2-yl ester)

3D PDB for HMDB0244526 (7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-5-heptenoic acid propan-2-yl ester)

SMILES for HMDB0244526 (7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-5-heptenoic acid propan-2-yl ester)

INCHI for HMDB0244526 (7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-5-heptenoic acid propan-2-yl ester)

Structure for HMDB0244526 (7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-5-heptenoic acid propan-2-yl ester)

3D Structure for HMDB0244526 (7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-5-heptenoic acid propan-2-yl ester)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra