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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:58:26 UTC

Update Date

2021-09-26 22:56:21 UTC

HMDB ID

HMDB0246952

Secondary Accession Numbers

None

Metabolite Identification

Common Name

19-Hydroxyprostaglandin E2

Description

7-[2-(3,7-dihydroxyoct-1-en-1-yl)-3-hydroxy-5-oxocyclopentyl]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-[2-(3,7-dihydroxyoct-1-en-1-yl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 19-hydroxyprostaglandin e2 is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 19-Hydroxyprostaglandin E2 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


  Mrv1533004161520322D          

 26 26  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
    0.1483   -6.0577    0.0000 O   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
    4.6227   -3.4477    0.0000 O   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
    7.2758   -4.6289    0.0000 O   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
  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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  7  1  4  0  0  0
  9 10  2  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
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  4  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END

HMDB0246952
     RDKit          3D
19-Hydroxyprostaglandin E2
 58 58  0  0  0  0  0  0  0  0999 V2000
    8.4018    1.6576    0.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3284    0.6893   -0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4661   -0.5538    0.4702 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9965    1.3388    0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8242    0.4932   -0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5665    1.2457    0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3205    0.4621   -0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3143    0.2368   -1.6014 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1158    1.1149    0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0881    0.5835    0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3246   -0.7781   -0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2374   -0.8487   -1.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4869   -0.6510   -2.5508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7955   -2.2523   -1.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3877   -2.8212   -0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4874   -3.9798    0.2938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8409   -1.7331    0.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7910   -1.2197    1.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0522   -0.6607    1.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2378   -1.1498    1.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5436   -0.6060    1.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3731    0.5688    0.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6559    1.1451   -0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4975    0.2429   -0.9642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1346   -0.9086   -1.2684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7367    0.6970   -1.3875 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2976    1.8381    1.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1822    2.6420   -0.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4181    1.3358    0.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4675    0.5918   -1.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4257   -0.7365    0.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9690    2.3129   -0.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9239    1.5576    1.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8625   -0.5101    0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8520    0.4443   -1.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5607    1.4890    1.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5572    2.1817   -0.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195   -0.5520    0.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3618    1.1160   -2.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2420    2.1340    0.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9106    1.1532    0.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6643   -1.1739   -0.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0502   -0.1036   -1.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5084   -1.4986   -3.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3190   -2.8284   -2.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9017   -2.2663   -1.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0680   -2.0939    1.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0537   -2.1025    2.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2298   -0.5308    2.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0657    0.1931    0.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2584   -2.0039    2.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1771   -0.2859    2.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1494   -1.3758    0.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6963    0.2629   -0.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8471    1.3616    0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2866    1.4951    0.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4161    2.0184   -0.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0654    1.6218   -1.2115 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  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 17 11  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 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
 14 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
 26 58  1  0
M  END


  Mrv1533004161520322D          

 26 26  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
    0.1483   -6.0577    0.0000 O   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
    4.6227   -3.4477    0.0000 O   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
    7.2758   -4.6289    0.0000 O   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
  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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  7  1  4  0  0  0
  9 10  2  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
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  4  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246952

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(O)CCCC(O)C=CC1C(O)CC(=O)C1CC=CCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O6/c1-14(21)7-6-8-15(22)11-12-17-16(18(23)13-19(17)24)9-4-2-3-5-10-20(25)26/h2,4,11-12,14-17,19,21-22,24H,3,5-10,13H2,1H3,(H,25,26)

> <INCHI_KEY>
WTJYDBMHYPQFNJ-UHFFFAOYSA-N

> <FORMULA>
C20H32O6

> <MOLECULAR_WEIGHT>
368.47

> <EXACT_MASS>
368.21988875

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
41.66923682782076

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-[2-(3,7-dihydroxyoct-1-en-1-yl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid

> <ALOGPS_LOGP>
1.99

> <JCHEM_LOGP>
1.7605978799999995

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.678908140256741

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.3033600374959535

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3247694788304085

> <JCHEM_POLAR_SURFACE_AREA>
115.05999999999999

> <JCHEM_REFRACTIVITY>
101.18159999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[2-(3,7-dihydroxyoct-1-en-1-yl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246952
     RDKit          3D
19-Hydroxyprostaglandin E2
 58 58  0  0  0  0  0  0  0  0999 V2000
    8.4018    1.6576    0.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3284    0.6893   -0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4661   -0.5538    0.4702 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9965    1.3388    0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8242    0.4932   -0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5665    1.2457    0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3205    0.4621   -0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3143    0.2368   -1.6014 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1158    1.1149    0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0881    0.5835    0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3246   -0.7781   -0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2374   -0.8487   -1.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4869   -0.6510   -2.5508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7955   -2.2523   -1.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3877   -2.8212   -0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4874   -3.9798    0.2938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8409   -1.7331    0.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7910   -1.2197    1.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0522   -0.6607    1.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2378   -1.1498    1.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5436   -0.6060    1.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3731    0.5688    0.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6559    1.1451   -0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4975    0.2429   -0.9642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1346   -0.9086   -1.2684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7367    0.6970   -1.3875 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2976    1.8381    1.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1822    2.6420   -0.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4181    1.3358    0.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4675    0.5918   -1.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4257   -0.7365    0.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9690    2.3129   -0.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9239    1.5576    1.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8625   -0.5101    0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8520    0.4443   -1.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5607    1.4890    1.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5572    2.1817   -0.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195   -0.5520    0.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3618    1.1160   -2.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2420    2.1340    0.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9106    1.1532    0.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6643   -1.1739   -0.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0502   -0.1036   -1.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5084   -1.4986   -3.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3190   -2.8284   -2.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9017   -2.2663   -1.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0680   -2.0939    1.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0537   -2.1025    2.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2298   -0.5308    2.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0657    0.1931    0.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2584   -2.0039    2.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1771   -0.2859    2.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1494   -1.3758    0.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6963    0.2629   -0.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8471    1.3616    0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2866    1.4951    0.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4161    2.0184   -0.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0654    1.6218   -1.2115 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  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 17 11  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 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
 14 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
 26 58  1  0
M  END

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         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  O   UNK     0       0.277 -11.308   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.610  -8.998   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.944  -9.768   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.278  -8.998   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.612  -9.768   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.612 -11.308   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       6.945  -8.998   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.279  -9.768   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.613  -8.998   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.774  -7.466   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       8.629  -6.436   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      11.280  -7.146   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.050  -8.480   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      13.581  -8.641   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      11.019  -9.624   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.340 -11.130   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.804 -11.606   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.124 -13.113   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.589 -13.589   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.909 -15.095   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.374 -15.571   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.694 -17.077   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      18.159 -17.553   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      15.550 -18.108   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                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   17                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   11   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   52    0
END

COMPND    HMDB0246952
HETATM    1  C1  UNL     1       8.402   1.658   0.380  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.328   0.689  -0.100  1.00  0.00           C  
HETATM    3  O1  UNL     1       7.466  -0.554   0.470  1.00  0.00           O  
HETATM    4  C3  UNL     1       5.997   1.339   0.210  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.824   0.493  -0.211  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.567   1.246   0.150  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.321   0.462  -0.241  1.00  0.00           C  
HETATM    8  O2  UNL     1       2.314   0.237  -1.601  1.00  0.00           O  
HETATM    9  C7  UNL     1       1.116   1.115   0.289  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.088   0.583   0.321  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.325  -0.778  -0.203  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.237  -0.849  -1.376  1.00  0.00           C  
HETATM   13  O3  UNL     1      -0.487  -0.651  -2.551  1.00  0.00           O  
HETATM   14  C11 UNL     1      -1.795  -2.252  -1.330  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.388  -2.821  -0.028  1.00  0.00           C  
HETATM   16  O4  UNL     1      -1.487  -3.980   0.294  1.00  0.00           O  
HETATM   17  C13 UNL     1      -0.841  -1.733   0.805  1.00  0.00           C  
HETATM   18  C14 UNL     1      -1.791  -1.220   1.821  1.00  0.00           C  
HETATM   19  C15 UNL     1      -3.052  -0.661   1.346  1.00  0.00           C  
HETATM   20  C16 UNL     1      -4.238  -1.150   1.687  1.00  0.00           C  
HETATM   21  C17 UNL     1      -5.544  -0.606   1.222  1.00  0.00           C  
HETATM   22  C18 UNL     1      -5.373   0.569   0.312  1.00  0.00           C  
HETATM   23  C19 UNL     1      -6.656   1.145  -0.167  1.00  0.00           C  
HETATM   24  C20 UNL     1      -7.497   0.243  -0.964  1.00  0.00           C  
HETATM   25  O5  UNL     1      -7.135  -0.909  -1.268  1.00  0.00           O  
HETATM   26  O6  UNL     1      -8.737   0.697  -1.388  1.00  0.00           O  
HETATM   27  H1  UNL     1       8.298   1.838   1.468  1.00  0.00           H  
HETATM   28  H2  UNL     1       8.182   2.642  -0.111  1.00  0.00           H  
HETATM   29  H3  UNL     1       9.418   1.336   0.089  1.00  0.00           H  
HETATM   30  H4  UNL     1       7.468   0.592  -1.197  1.00  0.00           H  
HETATM   31  H5  UNL     1       8.426  -0.736   0.722  1.00  0.00           H  
HETATM   32  H6  UNL     1       5.969   2.313  -0.318  1.00  0.00           H  
HETATM   33  H7  UNL     1       5.924   1.558   1.286  1.00  0.00           H  
HETATM   34  H8  UNL     1       4.863  -0.510   0.211  1.00  0.00           H  
HETATM   35  H9  UNL     1       4.852   0.444  -1.336  1.00  0.00           H  
HETATM   36  H10 UNL     1       3.561   1.489   1.212  1.00  0.00           H  
HETATM   37  H11 UNL     1       3.557   2.182  -0.481  1.00  0.00           H  
HETATM   38  H12 UNL     1       2.419  -0.552   0.247  1.00  0.00           H  
HETATM   39  H13 UNL     1       2.362   1.116  -2.056  1.00  0.00           H  
HETATM   40  H14 UNL     1       1.242   2.134   0.690  1.00  0.00           H  
HETATM   41  H15 UNL     1      -0.911   1.153   0.735  1.00  0.00           H  
HETATM   42  H16 UNL     1       0.664  -1.174  -0.553  1.00  0.00           H  
HETATM   43  H17 UNL     1      -2.050  -0.104  -1.403  1.00  0.00           H  
HETATM   44  H18 UNL     1      -0.508  -1.499  -3.062  1.00  0.00           H  
HETATM   45  H19 UNL     1      -1.319  -2.828  -2.164  1.00  0.00           H  
HETATM   46  H20 UNL     1      -2.902  -2.266  -1.416  1.00  0.00           H  
HETATM   47  H21 UNL     1       0.068  -2.094   1.390  1.00  0.00           H  
HETATM   48  H22 UNL     1      -2.054  -2.103   2.481  1.00  0.00           H  
HETATM   49  H23 UNL     1      -1.230  -0.531   2.497  1.00  0.00           H  
HETATM   50  H24 UNL     1      -3.066   0.193   0.693  1.00  0.00           H  
HETATM   51  H25 UNL     1      -4.258  -2.004   2.350  1.00  0.00           H  
HETATM   52  H26 UNL     1      -6.177  -0.286   2.088  1.00  0.00           H  
HETATM   53  H27 UNL     1      -6.149  -1.376   0.711  1.00  0.00           H  
HETATM   54  H28 UNL     1      -4.696   0.263  -0.517  1.00  0.00           H  
HETATM   55  H29 UNL     1      -4.847   1.362   0.905  1.00  0.00           H  
HETATM   56  H30 UNL     1      -7.287   1.495   0.684  1.00  0.00           H  
HETATM   57  H31 UNL     1      -6.416   2.018  -0.850  1.00  0.00           H  
HETATM   58  H32 UNL     1      -9.065   1.622  -1.211  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    4   30
CONECT    3   31
CONECT    4    5   32   33
CONECT    5    6   34   35
CONECT    6    7   36   37
CONECT    7    8    9   38
CONECT    8   39
CONECT    9   10   10   40
CONECT   10   11   41
CONECT   11   12   17   42
CONECT   12   13   14   43
CONECT   13   44
CONECT   14   15   45   46
CONECT   15   16   16   17
CONECT   17   18   47
CONECT   18   19   48   49
CONECT   19   20   20   50
CONECT   20   21   51
CONECT   21   22   52   53
CONECT   22   23   54   55
CONECT   23   24   56   57
CONECT   24   25   25   26
CONECT   26   58
END

HMDB0246952
     RDKit          3D
19-Hydroxyprostaglandin E2
 58 58  0  0  0  0  0  0  0  0999 V2000
    8.4018    1.6576    0.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3284    0.6893   -0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4661   -0.5538    0.4702 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9965    1.3388    0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8242    0.4932   -0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5665    1.2457    0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3205    0.4621   -0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3143    0.2368   -1.6014 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1158    1.1149    0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0881    0.5835    0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3246   -0.7781   -0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2374   -0.8487   -1.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4869   -0.6510   -2.5508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7955   -2.2523   -1.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3877   -2.8212   -0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4874   -3.9798    0.2938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8409   -1.7331    0.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7910   -1.2197    1.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0522   -0.6607    1.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2378   -1.1498    1.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5436   -0.6060    1.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3731    0.5688    0.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6559    1.1451   -0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4975    0.2429   -0.9642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1346   -0.9086   -1.2684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7367    0.6970   -1.3875 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2976    1.8381    1.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1822    2.6420   -0.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4181    1.3358    0.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4675    0.5918   -1.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4257   -0.7365    0.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9690    2.3129   -0.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9239    1.5576    1.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8625   -0.5101    0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8520    0.4443   -1.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5607    1.4890    1.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5572    2.1817   -0.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195   -0.5520    0.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3618    1.1160   -2.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2420    2.1340    0.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9106    1.1532    0.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6643   -1.1739   -0.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0502   -0.1036   -1.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5084   -1.4986   -3.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3190   -2.8284   -2.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9017   -2.2663   -1.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0680   -2.0939    1.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0537   -2.1025    2.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2298   -0.5308    2.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0657    0.1931    0.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2584   -2.0039    2.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1771   -0.2859    2.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1494   -1.3758    0.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6963    0.2629   -0.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8471    1.3616    0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2866    1.4951    0.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4161    2.0184   -0.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0654    1.6218   -1.2115 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  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 17 11  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 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
 14 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
 26 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7-[2-(3,7-Dihydroxyoct-1-en-1-yl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoate	Generator

Chemical Formula

C₂₀H₃₂O₆

Average Molecular Weight

368.47

Monoisotopic Molecular Weight

368.21988875

IUPAC Name

7-[2-(3,7-dihydroxyoct-1-en-1-yl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid

Traditional Name

7-[2-(3,7-dihydroxyoct-1-en-1-yl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid

CAS Registry Number

Not Available

SMILES

CC(O)CCCC(O)C=CC1C(O)CC(=O)C1CC=CCCCC(O)=O

InChI Identifier

InChI=1S/C20H32O6/c1-14(21)7-6-8-15(22)11-12-17-16(18(23)13-19(17)24)9-4-2-3-5-10-20(25)26/h2,4,11-12,14-17,19,21-22,24H,3,5-10,13H2,1H3,(H,25,26)

InChI Key

WTJYDBMHYPQFNJ-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
Cyclopentanol
Fatty acid
Unsaturated fatty acid
Cyclic alcohol
Ketone
Cyclic ketone
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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	1.99	ALOGPS
logP	1.76	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	4.3	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	115.06 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	101.18 m³·mol⁻¹	ChemAxon
Polarizability	41.67 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]+	188.191	30932474
DeepCCS	[M-H]-	185.833	30932474
DeepCCS	[M-2H]-	218.718	30932474
DeepCCS	[M+Na]+	194.284	30932474
AllCCS	[M+H]+	195.5	32859911
AllCCS	[M+H-H2O]+	192.9	32859911
AllCCS	[M+NH4]+	197.8	32859911
AllCCS	[M+Na]+	198.5	32859911
AllCCS	[M-H]-	193.2	32859911
AllCCS	[M+Na-2H]-	194.6	32859911
AllCCS	[M+HCOO]-	196.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	11.7682 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.41 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2346.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	189.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	150.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	168.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	143.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	428.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	390.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	196.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	979.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	438.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1186.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	287.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	337.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	427.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	195.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	37.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
19-Hydroxyprostaglandin E2	CC(O)CCCC(O)C=CC1C(O)CC(=O)C1CC=CCCCC(O)=O	4720.5	Standard polar	33892256
19-Hydroxyprostaglandin E2	CC(O)CCCC(O)C=CC1C(O)CC(=O)C1CC=CCCCC(O)=O	2697.6	Standard non polar	33892256
19-Hydroxyprostaglandin E2	CC(O)CCCC(O)C=CC1C(O)CC(=O)C1CC=CCCCC(O)=O	2982.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
19-Hydroxyprostaglandin E2,5TMS,isomer #1	CC(CCCC(C=CC1C(CC=CCCCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)CC1O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2977.0	Semi standard non polar	33892256
19-Hydroxyprostaglandin E2,5TMS,isomer #1	CC(CCCC(C=CC1C(CC=CCCCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)CC1O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3017.1	Standard non polar	33892256
19-Hydroxyprostaglandin E2,5TMS,isomer #1	CC(CCCC(C=CC1C(CC=CCCCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)CC1O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3049.4	Standard polar	33892256
19-Hydroxyprostaglandin E2,5TMS,isomer #2	CC(CCCC(C=CC1C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C1CC=CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2975.5	Semi standard non polar	33892256
19-Hydroxyprostaglandin E2,5TMS,isomer #2	CC(CCCC(C=CC1C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C1CC=CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2984.4	Standard non polar	33892256
19-Hydroxyprostaglandin E2,5TMS,isomer #2	CC(CCCC(C=CC1C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C1CC=CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3125.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 19-Hydroxyprostaglandin E2 GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ukd-3469000000-6f3dc9fde359e6ab4586	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 19-Hydroxyprostaglandin E2 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 19-Hydroxyprostaglandin E2 GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 19-Hydroxyprostaglandin E2 GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 19-Hydroxyprostaglandin E2 GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 19-Hydroxyprostaglandin E2 GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 19-Hydroxyprostaglandin E2 GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 19-Hydroxyprostaglandin E2 GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 19-Hydroxyprostaglandin E2 GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 19-Hydroxyprostaglandin E2 GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 19-Hydroxyprostaglandin E2 GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 19-Hydroxyprostaglandin E2 GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 19-Hydroxyprostaglandin E2 GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 19-Hydroxyprostaglandin E2 GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 19-Hydroxyprostaglandin E2 GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 19-Hydroxyprostaglandin E2 GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 19-Hydroxyprostaglandin E2 GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 19-Hydroxyprostaglandin E2 GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 19-Hydroxyprostaglandin E2 GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 19-Hydroxyprostaglandin E2 GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 19-Hydroxyprostaglandin E2 GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 19-Hydroxyprostaglandin E2 GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 19-Hydroxyprostaglandin E2 GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 19-Hydroxyprostaglandin E2 GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 19-Hydroxyprostaglandin E2 GC-MS (TMS_3_3) - 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 - 19-Hydroxyprostaglandin E2 10V, Positive-QTOF	splash10-001i-0009000000-b0bb8e20615c1e764a51	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-Hydroxyprostaglandin E2 20V, Positive-QTOF	splash10-001i-1396000000-4eac31344a54707e648e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-Hydroxyprostaglandin E2 40V, Positive-QTOF	splash10-000i-5910000000-dc43044fc214e02be8b4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-Hydroxyprostaglandin E2 10V, Negative-QTOF	splash10-0002-0009000000-8303eeea1fd33ad9b275	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-Hydroxyprostaglandin E2 20V, Negative-QTOF	splash10-001j-0049000000-31de83b614a614e519ab	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-Hydroxyprostaglandin E2 40V, Negative-QTOF	splash10-053u-9340000000-225c882e6bf0332d1663	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

1409

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

1453

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 19-Hydroxyprostaglandin E2 (HMDB0246952)

MOL for HMDB0246952 (19-Hydroxyprostaglandin E2)

3D MOL for HMDB0246952 (19-Hydroxyprostaglandin E2)

3D SDF for HMDB0246952 (19-Hydroxyprostaglandin E2)

3D-SDF for HMDB0246952 (19-Hydroxyprostaglandin E2)

PDB for HMDB0246952 (19-Hydroxyprostaglandin E2)

3D PDB for HMDB0246952 (19-Hydroxyprostaglandin E2)

SMILES for HMDB0246952 (19-Hydroxyprostaglandin E2)

INCHI for HMDB0246952 (19-Hydroxyprostaglandin E2)

Structure for HMDB0246952 (19-Hydroxyprostaglandin E2)

3D Structure for HMDB0246952 (19-Hydroxyprostaglandin E2)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra