Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:45:08 UTC

Update Date

2021-09-26 23:11:59 UTC

HMDB ID

HMDB0256372

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Prostaglandin F2alpha methyl ester

Description

methyl 7-[3,5-dihydroxy-2-(3-hydroxyoct-1-en-1-yl)cyclopentyl]hept-5-enoate 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 methyl 7-[3,5-dihydroxy-2-(3-hydroxyoct-1-en-1-yl)cyclopentyl]hept-5-enoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Prostaglandin f2alpha methyl ester is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Prostaglandin F2alpha methyl 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


  Mrv1533004171520542D          

 26 26  0  0  0  0            999 V2000
   -3.9427    5.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3296    5.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5450    5.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9319    5.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1473    5.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5342    4.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7057    4.0365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2504    5.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8635    4.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6482    4.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9031    5.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4182    6.2534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7281    5.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9830    4.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7677    4.5464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3156    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3156    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0301    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0301    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1735    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8880    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8880    3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6024    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3169    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  6  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  4  0  0  0
 18 19  2  0  0  0  0
 19 20  1  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  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

HMDB0256372
     RDKit          3D
Prostaglandin F2alpha methyl ester
 62 62  0  0  0  0  0  0  0  0999 V2000
   -7.2627    2.3643    2.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6153    1.0942    2.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3233    0.8993    1.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6584   -0.3487    2.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3581   -0.6974    1.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5098   -0.8968    0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9683    0.2554   -0.4755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2545   -1.3906   -0.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0951   -0.8209   -0.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2160   -1.1799   -0.9416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0771   -2.2935   -1.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3386   -2.8873   -2.2061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2634   -1.5603   -3.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7522   -0.4289   -3.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2192    0.6281   -3.9836 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7474   -0.0448   -1.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1110    0.4661   -1.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1329   -0.5453   -1.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968   -1.0489   -0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1619   -0.8946    0.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5384    0.2008    1.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0866    1.5554    1.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5753    1.5322    1.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9966    1.2411    2.7410 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4889    1.8302    0.6076 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8809    1.8181    0.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3651    2.2307    2.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9621    3.1913    2.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8805    2.6129    1.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2278    0.1993    2.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2698    1.2226    3.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7387    0.8180    0.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7366    1.8120    1.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5723   -0.3667    3.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3783   -1.2000    2.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0104   -1.6487    2.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5948    0.0778    1.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2889   -1.6840   -0.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6657    0.3252   -1.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3421   -2.2645   -1.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0865    0.0760    0.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9634   -1.4343   -0.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6314   -3.0851   -1.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1618   -3.7046   -2.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1783   -2.2002   -4.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2819   -1.1419   -3.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6907   -0.7860   -3.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6053    0.9846   -3.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0733    0.8303   -1.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9575    0.9362   -0.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264    1.2960   -2.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2823   -0.9804   -2.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6275   -1.9055   -0.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8678   -1.8602    1.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2932   -0.9108    1.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4480    0.1930    1.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8782    0.0640    2.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6523    2.3106    1.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9795    1.8259    0.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1034    0.9709    1.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4318    1.5645   -0.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1682    2.7836    1.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 16 10  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  7 39  1  0
  8 40  1  0
  9 41  1  0
 10 42  1  0
 11 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 15 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 19 53  1  0
 20 54  1  0
 20 55  1  0
 21 56  1  0
 21 57  1  0
 22 58  1  0
 22 59  1  0
 26 60  1  0
 26 61  1  0
 26 62  1  0
M  END


  Mrv1533004171520542D          

 26 26  0  0  0  0            999 V2000
   -3.9427    5.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3296    5.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5450    5.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9319    5.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1473    5.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5342    4.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7057    4.0365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2504    5.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8635    4.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6482    4.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9031    5.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4182    6.2534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7281    5.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9830    4.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7677    4.5464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3156    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3156    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0301    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0301    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1735    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8880    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8880    3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6024    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3169    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  6  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  4  0  0  0
 18 19  2  0  0  0  0
 19 20  1  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  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256372

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H36O5/c1-3-4-7-10-16(22)13-14-18-17(19(23)15-20(18)24)11-8-5-6-9-12-21(25)26-2/h5,8,13-14,16-20,22-24H,3-4,6-7,9-12,15H2,1-2H3

> <INCHI_KEY>
PJDMFGSFLLCCAO-UHFFFAOYSA-N

> <FORMULA>
C21H36O5

> <MOLECULAR_WEIGHT>
368.514

> <EXACT_MASS>
368.256274259

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
43.22403766380467

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 7-[3,5-dihydroxy-2-(3-hydroxyoct-1-en-1-yl)cyclopentyl]hept-5-enoate

> <ALOGPS_LOGP>
3.49

> <JCHEM_LOGP>
2.7569484733333325

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.2235708192562

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.513964334184823

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6263131167299778

> <JCHEM_POLAR_SURFACE_AREA>
86.99

> <JCHEM_REFRACTIVITY>
105.2398

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 7-[3,5-dihydroxy-2-(3-hydroxyoct-1-en-1-yl)cyclopentyl]hept-5-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256372
     RDKit          3D
Prostaglandin F2alpha methyl ester
 62 62  0  0  0  0  0  0  0  0999 V2000
   -7.2627    2.3643    2.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6153    1.0942    2.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3233    0.8993    1.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6584   -0.3487    2.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3581   -0.6974    1.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5098   -0.8968    0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9683    0.2554   -0.4755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2545   -1.3906   -0.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0951   -0.8209   -0.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2160   -1.1799   -0.9416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0771   -2.2935   -1.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3386   -2.8873   -2.2061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2634   -1.5603   -3.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7522   -0.4289   -3.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2192    0.6281   -3.9836 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7474   -0.0448   -1.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1110    0.4661   -1.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1329   -0.5453   -1.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968   -1.0489   -0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1619   -0.8946    0.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5384    0.2008    1.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0866    1.5554    1.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5753    1.5322    1.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9966    1.2411    2.7410 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4889    1.8302    0.6076 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8809    1.8181    0.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3651    2.2307    2.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9621    3.1913    2.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8805    2.6129    1.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2278    0.1993    2.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2698    1.2226    3.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7387    0.8180    0.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7366    1.8120    1.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5723   -0.3667    3.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3783   -1.2000    2.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0104   -1.6487    2.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5948    0.0778    1.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2889   -1.6840   -0.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6657    0.3252   -1.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3421   -2.2645   -1.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0865    0.0760    0.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9634   -1.4343   -0.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6314   -3.0851   -1.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1618   -3.7046   -2.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1783   -2.2002   -4.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2819   -1.1419   -3.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6907   -0.7860   -3.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6053    0.9846   -3.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0733    0.8303   -1.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9575    0.9362   -0.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264    1.2960   -2.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2823   -0.9804   -2.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6275   -1.9055   -0.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8678   -1.8602    1.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2932   -0.9108    1.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4480    0.1930    1.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8782    0.0640    2.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6523    2.3106    1.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9795    1.8259    0.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1034    0.9709    1.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4318    1.5645   -0.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1682    2.7836    1.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 16 10  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  7 39  1  0
  8 40  1  0
  9 41  1  0
 10 42  1  0
 11 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 15 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 19 53  1  0
 20 54  1  0
 20 55  1  0
 21 56  1  0
 21 57  1  0
 22 58  1  0
 22 59  1  0
 26 60  1  0
 26 61  1  0
 26 62  1  0
M  END

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -7.360  11.181   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.215  10.150   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.751  10.626   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.606   9.596   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.142  10.072   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.997   9.041   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.317   7.535   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.468   9.517   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.612   8.487   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.077   8.963   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.552  10.427   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.647  11.673   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.092  10.427   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.568   8.963   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       7.033   8.487   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.322   8.057   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.322   6.517   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.656   5.747   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.656   4.207   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.990   3.437   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.323   4.207   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.657   3.437   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.991   4.207   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      10.991   5.747   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      12.325   3.437   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      13.658   4.207   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   10   17                                                  
CONECT   17   16   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   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   52    0
END

COMPND    HMDB0256372
HETATM    1  C1  UNL     1      -7.263   2.364   2.098  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.615   1.094   2.598  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.323   0.899   1.771  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.658  -0.349   2.236  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.358  -0.697   1.580  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.510  -0.897   0.110  1.00  0.00           C  
HETATM    7  O1  UNL     1      -3.968   0.255  -0.476  1.00  0.00           O  
HETATM    8  C7  UNL     1      -2.254  -1.391  -0.536  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.095  -0.821  -0.380  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.216  -1.180  -0.942  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.077  -2.293  -1.947  1.00  0.00           C  
HETATM   12  O2  UNL     1       1.339  -2.887  -2.206  1.00  0.00           O  
HETATM   13  C11 UNL     1      -0.263  -1.560  -3.221  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.752  -0.429  -3.202  1.00  0.00           C  
HETATM   15  O3  UNL     1       0.219   0.628  -3.984  1.00  0.00           O  
HETATM   16  C13 UNL     1       0.747  -0.045  -1.774  1.00  0.00           C  
HETATM   17  C14 UNL     1       2.111   0.466  -1.310  1.00  0.00           C  
HETATM   18  C15 UNL     1       3.133  -0.545  -1.332  1.00  0.00           C  
HETATM   19  C16 UNL     1       3.897  -1.049  -0.465  1.00  0.00           C  
HETATM   20  C17 UNL     1       4.162  -0.895   0.941  1.00  0.00           C  
HETATM   21  C18 UNL     1       3.538   0.201   1.688  1.00  0.00           C  
HETATM   22  C19 UNL     1       4.087   1.555   1.274  1.00  0.00           C  
HETATM   23  C20 UNL     1       5.575   1.532   1.591  1.00  0.00           C  
HETATM   24  O4  UNL     1       5.997   1.241   2.741  1.00  0.00           O  
HETATM   25  O5  UNL     1       6.489   1.830   0.608  1.00  0.00           O  
HETATM   26  C21 UNL     1       7.881   1.818   0.843  1.00  0.00           C  
HETATM   27  H1  UNL     1      -8.365   2.231   2.038  1.00  0.00           H  
HETATM   28  H2  UNL     1      -6.962   3.191   2.773  1.00  0.00           H  
HETATM   29  H3  UNL     1      -6.880   2.613   1.089  1.00  0.00           H  
HETATM   30  H4  UNL     1      -7.228   0.199   2.452  1.00  0.00           H  
HETATM   31  H5  UNL     1      -6.270   1.223   3.654  1.00  0.00           H  
HETATM   32  H6  UNL     1      -5.739   0.818   0.720  1.00  0.00           H  
HETATM   33  H7  UNL     1      -4.737   1.812   1.909  1.00  0.00           H  
HETATM   34  H8  UNL     1      -4.572  -0.367   3.350  1.00  0.00           H  
HETATM   35  H9  UNL     1      -5.378  -1.200   2.025  1.00  0.00           H  
HETATM   36  H10 UNL     1      -3.010  -1.649   2.091  1.00  0.00           H  
HETATM   37  H11 UNL     1      -2.595   0.078   1.832  1.00  0.00           H  
HETATM   38  H12 UNL     1      -4.289  -1.684  -0.045  1.00  0.00           H  
HETATM   39  H13 UNL     1      -3.666   0.325  -1.427  1.00  0.00           H  
HETATM   40  H14 UNL     1      -2.342  -2.264  -1.164  1.00  0.00           H  
HETATM   41  H15 UNL     1      -1.087   0.076   0.275  1.00  0.00           H  
HETATM   42  H16 UNL     1       0.963  -1.434  -0.150  1.00  0.00           H  
HETATM   43  H17 UNL     1      -0.631  -3.085  -1.674  1.00  0.00           H  
HETATM   44  H18 UNL     1       1.162  -3.705  -2.716  1.00  0.00           H  
HETATM   45  H19 UNL     1      -0.178  -2.200  -4.122  1.00  0.00           H  
HETATM   46  H20 UNL     1      -1.282  -1.142  -3.106  1.00  0.00           H  
HETATM   47  H21 UNL     1       1.691  -0.786  -3.611  1.00  0.00           H  
HETATM   48  H22 UNL     1      -0.605   0.985  -3.531  1.00  0.00           H  
HETATM   49  H23 UNL     1       0.073   0.830  -1.632  1.00  0.00           H  
HETATM   50  H24 UNL     1       1.958   0.936  -0.355  1.00  0.00           H  
HETATM   51  H25 UNL     1       2.326   1.296  -2.065  1.00  0.00           H  
HETATM   52  H26 UNL     1       3.282  -0.980  -2.386  1.00  0.00           H  
HETATM   53  H27 UNL     1       4.628  -1.906  -0.872  1.00  0.00           H  
HETATM   54  H28 UNL     1       3.868  -1.860   1.524  1.00  0.00           H  
HETATM   55  H29 UNL     1       5.293  -0.911   1.159  1.00  0.00           H  
HETATM   56  H30 UNL     1       2.448   0.193   1.703  1.00  0.00           H  
HETATM   57  H31 UNL     1       3.878   0.064   2.779  1.00  0.00           H  
HETATM   58  H32 UNL     1       3.652   2.311   1.958  1.00  0.00           H  
HETATM   59  H33 UNL     1       3.980   1.826   0.242  1.00  0.00           H  
HETATM   60  H34 UNL     1       8.103   0.971   1.555  1.00  0.00           H  
HETATM   61  H35 UNL     1       8.432   1.564  -0.091  1.00  0.00           H  
HETATM   62  H36 UNL     1       8.168   2.784   1.270  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   30   31
CONECT    3    4   32   33
CONECT    4    5   34   35
CONECT    5    6   36   37
CONECT    6    7    8   38
CONECT    7   39
CONECT    8    9    9   40
CONECT    9   10   41
CONECT   10   11   16   42
CONECT   11   12   13   43
CONECT   12   44
CONECT   13   14   45   46
CONECT   14   15   16   47
CONECT   15   48
CONECT   16   17   49
CONECT   17   18   50   51
CONECT   18   19   19   52
CONECT   19   20   53
CONECT   20   21   54   55
CONECT   21   22   56   57
CONECT   22   23   58   59
CONECT   23   24   24   25
CONECT   25   26
CONECT   26   60   61   62
END

HMDB0256372
     RDKit          3D
Prostaglandin F2alpha methyl ester
 62 62  0  0  0  0  0  0  0  0999 V2000
   -7.2627    2.3643    2.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6153    1.0942    2.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3233    0.8993    1.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6584   -0.3487    2.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3581   -0.6974    1.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5098   -0.8968    0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9683    0.2554   -0.4755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2545   -1.3906   -0.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0951   -0.8209   -0.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2160   -1.1799   -0.9416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0771   -2.2935   -1.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3386   -2.8873   -2.2061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2634   -1.5603   -3.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7522   -0.4289   -3.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2192    0.6281   -3.9836 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7474   -0.0448   -1.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1110    0.4661   -1.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1329   -0.5453   -1.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968   -1.0489   -0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1619   -0.8946    0.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5384    0.2008    1.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0866    1.5554    1.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5753    1.5322    1.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9966    1.2411    2.7410 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4889    1.8302    0.6076 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8809    1.8181    0.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3651    2.2307    2.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9621    3.1913    2.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8805    2.6129    1.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2278    0.1993    2.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2698    1.2226    3.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7387    0.8180    0.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7366    1.8120    1.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5723   -0.3667    3.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3783   -1.2000    2.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0104   -1.6487    2.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5948    0.0778    1.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2889   -1.6840   -0.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6657    0.3252   -1.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3421   -2.2645   -1.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0865    0.0760    0.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9634   -1.4343   -0.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6314   -3.0851   -1.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1618   -3.7046   -2.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1783   -2.2002   -4.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2819   -1.1419   -3.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6907   -0.7860   -3.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6053    0.9846   -3.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0733    0.8303   -1.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9575    0.9362   -0.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264    1.2960   -2.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2823   -0.9804   -2.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6275   -1.9055   -0.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8678   -1.8602    1.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2932   -0.9108    1.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4480    0.1930    1.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8782    0.0640    2.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6523    2.3106    1.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9795    1.8259    0.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1034    0.9709    1.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4318    1.5645   -0.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1682    2.7836    1.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 16 10  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  7 39  1  0
  8 40  1  0
  9 41  1  0
 10 42  1  0
 11 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 15 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 19 53  1  0
 20 54  1  0
 20 55  1  0
 21 56  1  0
 21 57  1  0
 22 58  1  0
 22 59  1  0
 26 60  1  0
 26 61  1  0
 26 62  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Methyl 7-[3,5-dihydroxy-2-(3-hydroxyoct-1-en-1-yl)cyclopentyl]hept-5-enoic acid	Generator

Chemical Formula

C₂₁H₃₆O₅

Average Molecular Weight

368.514

Monoisotopic Molecular Weight

368.256274259

IUPAC Name

methyl 7-[3,5-dihydroxy-2-(3-hydroxyoct-1-en-1-yl)cyclopentyl]hept-5-enoate

Traditional Name

methyl 7-[3,5-dihydroxy-2-(3-hydroxyoct-1-en-1-yl)cyclopentyl]hept-5-enoate

CAS Registry Number

Not Available

SMILES

CCCCCC(O)C=CC1C(O)CC(O)C1CC=CCCCC(=O)OC

InChI Identifier

InChI=1S/C21H36O5/c1-3-4-7-10-16(22)13-14-18-17(19(23)15-20(18)24)11-8-5-6-9-12-21(25)26-2/h5,8,13-14,16-20,22-24H,3-4,6-7,9-12,15H2,1-2H3

InChI Key

PJDMFGSFLLCCAO-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 alcohol
Fatty acid ester
Fatty acid methyl ester
Cyclopentanol
Cyclic alcohol
Methyl ester
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Organooxygen compound
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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	3.49	ALOGPS
logP	2.76	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	14.51	ChemAxon
pKa (Strongest Basic)	-1.6	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	13	ChemAxon
Refractivity	105.24 m³·mol⁻¹	ChemAxon
Polarizability	43.22 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]+	199.968	30932474
DeepCCS	[M-H]-	197.61	30932474
DeepCCS	[M-2H]-	230.497	30932474
DeepCCS	[M+Na]+	206.061	30932474
AllCCS	[M+H]+	198.9	32859911
AllCCS	[M+H-H2O]+	196.4	32859911
AllCCS	[M+NH4]+	201.2	32859911
AllCCS	[M+Na]+	201.9	32859911
AllCCS	[M-H]-	195.1	32859911
AllCCS	[M+Na-2H]-	196.7	32859911
AllCCS	[M+HCOO]-	198.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Prostaglandin F2alpha methyl ester	CCCCCC(O)C=CC1C(O)CC(O)C1CC=CCCCC(=O)OC	3582.5	Standard polar	33892256
Prostaglandin F2alpha methyl ester	CCCCCC(O)C=CC1C(O)CC(O)C1CC=CCCCC(=O)OC	1993.5	Standard non polar	33892256
Prostaglandin F2alpha methyl ester	CCCCCC(O)C=CC1C(O)CC(O)C1CC=CCCCC(=O)OC	2867.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Prostaglandin F2alpha methyl ester GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ul3-4498000000-494d1b47fe7c8570beb1	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prostaglandin F2alpha methyl ester GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prostaglandin F2alpha methyl ester GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prostaglandin F2alpha methyl ester GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prostaglandin F2alpha methyl ester GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prostaglandin F2alpha methyl ester GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prostaglandin F2alpha methyl ester GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prostaglandin F2alpha methyl ester GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prostaglandin F2alpha methyl ester GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prostaglandin F2alpha methyl ester GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prostaglandin F2alpha methyl ester GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prostaglandin F2alpha methyl ester GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prostaglandin F2alpha methyl ester GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prostaglandin F2alpha methyl ester GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prostaglandin F2alpha methyl ester GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prostaglandin F2alpha methyl ester GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

21230701

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

2724458

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 Prostaglandin F2alpha methyl ester (HMDB0256372)

MOL for HMDB0256372 (Prostaglandin F2alpha methyl ester)

3D MOL for HMDB0256372 (Prostaglandin F2alpha methyl ester)

3D SDF for HMDB0256372 (Prostaglandin F2alpha methyl ester)

3D-SDF for HMDB0256372 (Prostaglandin F2alpha methyl ester)

PDB for HMDB0256372 (Prostaglandin F2alpha methyl ester)

3D PDB for HMDB0256372 (Prostaglandin F2alpha methyl ester)

SMILES for HMDB0256372 (Prostaglandin F2alpha methyl ester)

INCHI for HMDB0256372 (Prostaglandin F2alpha methyl ester)

Structure for HMDB0256372 (Prostaglandin F2alpha methyl ester)

3D Structure for HMDB0256372 (Prostaglandin F2alpha methyl ester)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra