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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-08-29 05:49:55 UTC

Update Date

2021-09-26 22:48:55 UTC

HMDB ID

HMDB0242292

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(15S)-Prostaglandin A2

Description

(15S)-Prostaglandin A2, also known as medullin or PGA2, 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 (15S)-Prostaglandin A2. This compound has been identified in human blood as reported by (PMID: 31557052 ). (15s)-prostaglandin a2 is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (15S)-Prostaglandin A2 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

HMDB0242292
     RDKit          3D
(15S)-Prostaglandin A2
 54 54  0  0  0  0  0  0  0  0999 V2000
   -6.6951    0.8657    1.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8049   -0.2783    1.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5639   -0.3295    0.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8288    0.9436    0.9208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5790    1.1007    0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7218    1.0513   -1.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2499   -0.1236   -1.8606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3871    1.2438   -1.9663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4421    0.3475   -2.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4856   -1.0399   -1.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1637   -2.0167   -2.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5158   -3.0333   -2.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7023   -2.8271   -0.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9021   -3.6667    0.1226 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5946   -1.3507   -0.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9500   -0.7905   -1.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8829   -1.1747    0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5989   -0.4222    0.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5833    1.0390    0.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8432    1.7433    0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0278    1.4606    1.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5433    0.1023    1.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2361   -0.5982    0.1585 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3746   -0.4831    2.0915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7596    0.5008    1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6407    1.6433    2.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5329    1.2584    0.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4017   -0.1456    2.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3178   -1.2650    1.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9443   -0.4694   -0.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9997   -1.2249    1.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5791    1.0425    1.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5383    1.7810    0.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1808    2.1330    0.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7783    0.4239    0.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4012    1.8800   -1.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6375    0.0585   -2.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2023    2.2594   -2.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5071    0.6439   -2.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407   -1.3016   -1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4142   -1.9646   -3.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9079   -3.9236   -2.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3654   -1.0321    0.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2892   -1.3603   -1.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9524    0.2757   -1.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9997   -2.2828    0.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2178   -0.9354    1.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2860    1.4191    1.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7213    1.3588    0.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6399    2.8506    0.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1382    1.5281   -0.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8015    1.6694    2.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8240    2.2264    1.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2855   -0.8108    1.7932 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  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 15 10  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 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
  7 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 24 54  1  0
M  END


  Mrv1533004161507302D          

 24 24  0  0  0  0            999 V2000
   -0.5662   -4.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1483   -5.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8628   -4.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5772   -5.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2917   -4.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062   -5.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062   -6.0577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7206   -4.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4351   -5.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1496   -4.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2358   -3.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0428   -3.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4553   -4.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  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  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  4  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242292

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)

> <INCHI_KEY>
MYHXHCUNDDAEOZ-UHFFFAOYSA-N

> <FORMULA>
C20H30O4

> <MOLECULAR_WEIGHT>
334.456

> <EXACT_MASS>
334.214409446

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
39.41167791179115

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-[2-(3-hydroxyoct-1-en-1-yl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid

> <ALOGPS_LOGP>
4.08

> <JCHEM_LOGP>
4.375950963666667

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.746753582730975

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.4020347457496705

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5972353190575

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
99.0899

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[2-(3-hydroxyoct-1-en-1-yl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0242292
     RDKit          3D
(15S)-Prostaglandin A2
 54 54  0  0  0  0  0  0  0  0999 V2000
   -6.6951    0.8657    1.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8049   -0.2783    1.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5639   -0.3295    0.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8288    0.9436    0.9208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5790    1.1007    0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7218    1.0513   -1.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2499   -0.1236   -1.8606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3871    1.2438   -1.9663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4421    0.3475   -2.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4856   -1.0399   -1.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1637   -2.0167   -2.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5158   -3.0333   -2.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7023   -2.8271   -0.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9021   -3.6667    0.1226 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5946   -1.3507   -0.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9500   -0.7905   -1.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8829   -1.1747    0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5989   -0.4222    0.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5833    1.0390    0.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8432    1.7433    0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0278    1.4606    1.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5433    0.1023    1.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2361   -0.5982    0.1585 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3746   -0.4831    2.0915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7596    0.5008    1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6407    1.6433    2.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5329    1.2584    0.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4017   -0.1456    2.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3178   -1.2650    1.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9443   -0.4694   -0.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9997   -1.2249    1.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5791    1.0425    1.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5383    1.7810    0.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1808    2.1330    0.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7783    0.4239    0.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4012    1.8800   -1.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6375    0.0585   -2.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2023    2.2594   -2.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5071    0.6439   -2.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407   -1.3016   -1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4142   -1.9646   -3.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9079   -3.9236   -2.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3654   -1.0321    0.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2892   -1.3603   -1.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9524    0.2757   -1.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9997   -2.2828    0.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2178   -0.9354    1.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2860    1.4191    1.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7213    1.3588    0.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6399    2.8506    0.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1382    1.5281   -0.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8015    1.6694    2.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8240    2.2264    1.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2855   -0.8108    1.7932 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  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 15 10  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 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
  7 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 24 54  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  C   UNK     0       1.610  -8.998   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.944  -9.768   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.278  -8.998   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.612  -9.768   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.612 -11.308   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.945  -8.998   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.279  -9.768   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.613  -8.998   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.774  -7.466   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.280  -7.146   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.050  -8.480   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      13.581  -8.641   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      11.019  -9.624   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.340 -11.130   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.804 -11.606   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.124 -13.113   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.589 -13.589   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.909 -15.095   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.374 -15.571   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.694 -17.077   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      18.159 -17.553   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      15.550 -18.108   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   10   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END

COMPND    HMDB0247611
HETATM    1  C1  UNL     1      -5.763   0.401  -1.412  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.533  -1.064  -1.320  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.550  -1.698  -0.010  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.633  -1.622   1.086  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.127  -0.498   1.837  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.166   0.474   1.312  1.00  0.00           C  
HETATM    7  O1  UNL     1      -3.421   1.247   0.240  1.00  0.00           O  
HETATM    8  C7  UNL     1      -1.834  -0.226   0.994  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.945   0.521   0.358  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.363  -0.089   0.019  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.413  -1.532   0.360  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.275  -2.271  -0.736  1.00  0.00           C  
HETATM   13  C12 UNL     1       0.123  -1.411  -1.888  1.00  0.00           C  
HETATM   14  O2  UNL     1      -0.280  -1.764  -3.009  1.00  0.00           O  
HETATM   15  C13 UNL     1       0.530  -0.052  -1.491  1.00  0.00           C  
HETATM   16  C14 UNL     1       2.035   0.139  -1.750  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.518   1.391  -1.151  1.00  0.00           C  
HETATM   18  C16 UNL     1       3.453   1.487  -0.235  1.00  0.00           C  
HETATM   19  C17 UNL     1       4.170   0.348   0.342  1.00  0.00           C  
HETATM   20  C18 UNL     1       5.661   0.447   0.066  1.00  0.00           C  
HETATM   21  C19 UNL     1       6.198   1.691   0.677  1.00  0.00           C  
HETATM   22  C20 UNL     1       7.665   1.844   0.452  1.00  0.00           C  
HETATM   23  O3  UNL     1       8.224   2.859   0.921  1.00  0.00           O  
HETATM   24  O4  UNL     1       8.371   0.888  -0.252  1.00  0.00           O  
HETATM   25  H1  UNL     1      -6.710   0.634  -1.996  1.00  0.00           H  
HETATM   26  H2  UNL     1      -5.933   0.820  -0.413  1.00  0.00           H  
HETATM   27  H3  UNL     1      -4.904   0.890  -1.908  1.00  0.00           H  
HETATM   28  H4  UNL     1      -6.268  -1.621  -1.988  1.00  0.00           H  
HETATM   29  H5  UNL     1      -4.542  -1.308  -1.835  1.00  0.00           H  
HETATM   30  H6  UNL     1      -5.818  -2.852  -0.177  1.00  0.00           H  
HETATM   31  H7  UNL     1      -6.626  -1.431   0.431  1.00  0.00           H  
HETATM   32  H8  UNL     1      -5.035  -2.428   1.880  1.00  0.00           H  
HETATM   33  H9  UNL     1      -3.642  -2.230   0.808  1.00  0.00           H  
HETATM   34  H10 UNL     1      -5.024   0.091   2.280  1.00  0.00           H  
HETATM   35  H11 UNL     1      -3.676  -0.923   2.827  1.00  0.00           H  
HETATM   36  H12 UNL     1      -2.892   1.151   2.217  1.00  0.00           H  
HETATM   37  H13 UNL     1      -3.462   2.209   0.493  1.00  0.00           H  
HETATM   38  H14 UNL     1      -1.650  -1.235   1.268  1.00  0.00           H  
HETATM   39  H15 UNL     1      -1.113   1.544   0.071  1.00  0.00           H  
HETATM   40  H16 UNL     1       1.211   0.407   0.534  1.00  0.00           H  
HETATM   41  H17 UNL     1       0.545  -1.934   1.362  1.00  0.00           H  
HETATM   42  H18 UNL     1       0.284  -3.372  -0.703  1.00  0.00           H  
HETATM   43  H19 UNL     1      -0.051   0.751  -1.964  1.00  0.00           H  
HETATM   44  H20 UNL     1       2.510  -0.730  -1.299  1.00  0.00           H  
HETATM   45  H21 UNL     1       2.221   0.200  -2.850  1.00  0.00           H  
HETATM   46  H22 UNL     1       2.068   2.362  -1.485  1.00  0.00           H  
HETATM   47  H23 UNL     1       3.675   2.523   0.100  1.00  0.00           H  
HETATM   48  H24 UNL     1       3.770  -0.631   0.085  1.00  0.00           H  
HETATM   49  H25 UNL     1       4.053   0.460   1.470  1.00  0.00           H  
HETATM   50  H26 UNL     1       6.155  -0.468   0.475  1.00  0.00           H  
HETATM   51  H27 UNL     1       5.853   0.407  -1.035  1.00  0.00           H  
HETATM   52  H28 UNL     1       6.039   1.621   1.789  1.00  0.00           H  
HETATM   53  H29 UNL     1       5.640   2.571   0.338  1.00  0.00           H  
HETATM   54  H30 UNL     1       8.576   1.011  -1.253  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28   29
CONECT    3    4   30   31
CONECT    4    5   32   33
CONECT    5    6   34   35
CONECT    6    7    8   36
CONECT    7   37
CONECT    8    9    9   38
CONECT    9   10   39
CONECT   10   11   15   40
CONECT   11   12   12   41
CONECT   12   13   42
CONECT   13   14   14   15
CONECT   15   16   43
CONECT   16   17   44   45
CONECT   17   18   18   46
CONECT   18   19   47
CONECT   19   20   48   49
CONECT   20   21   50   51
CONECT   21   22   52   53
CONECT   22   23   23   24
CONECT   24   54
END

HMDB0242292
     RDKit          3D
(15S)-Prostaglandin A2
 54 54  0  0  0  0  0  0  0  0999 V2000
   -6.6951    0.8657    1.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8049   -0.2783    1.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5639   -0.3295    0.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8288    0.9436    0.9208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5790    1.1007    0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7218    1.0513   -1.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2499   -0.1236   -1.8606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3871    1.2438   -1.9663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4421    0.3475   -2.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4856   -1.0399   -1.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1637   -2.0167   -2.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5158   -3.0333   -2.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7023   -2.8271   -0.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9021   -3.6667    0.1226 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5946   -1.3507   -0.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9500   -0.7905   -1.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8829   -1.1747    0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5989   -0.4222    0.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5833    1.0390    0.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8432    1.7433    0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0278    1.4606    1.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5433    0.1023    1.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2361   -0.5982    0.1585 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3746   -0.4831    2.0915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7596    0.5008    1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6407    1.6433    2.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5329    1.2584    0.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4017   -0.1456    2.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3178   -1.2650    1.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9443   -0.4694   -0.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9997   -1.2249    1.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5791    1.0425    1.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5383    1.7810    0.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1808    2.1330    0.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7783    0.4239    0.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4012    1.8800   -1.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6375    0.0585   -2.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2023    2.2594   -2.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5071    0.6439   -2.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407   -1.3016   -1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4142   -1.9646   -3.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9079   -3.9236   -2.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3654   -1.0321    0.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2892   -1.3603   -1.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9524    0.2757   -1.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9997   -2.2828    0.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2178   -0.9354    1.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2860    1.4191    1.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7213    1.3588    0.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6399    2.8506    0.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1382    1.5281   -0.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8015    1.6694    2.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8240    2.2264    1.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2855   -0.8108    1.7932 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  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 15 10  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 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
  7 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 24 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7-[2-(3-Hydroxyoct-1-en-1-yl)-5-oxocyclopent-3-en-1-yl]hept-5-enoate	HMDB
Medullin	HMDB
PGA2	HMDB
Prostaglandin a2	HMDB

Chemical Formula

C₂₀H₃₀O₄

Average Molecular Weight

334.456

Monoisotopic Molecular Weight

334.214409446

IUPAC Name

7-[2-(3-hydroxyoct-1-en-1-yl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid

Traditional Name

7-[2-(3-hydroxyoct-1-en-1-yl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)

InChI Key

MYHXHCUNDDAEOZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Prostaglandins and related compounds

Alternative Parents

Substituents

Prostaglandin skeleton
Long-chain fatty acid
Hydroxy fatty acid
Fatty acid
Unsaturated fatty acid
Ketone
Cyclic ketone
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxide
Organic oxygen compound
Alcohol
Hydrocarbon derivative
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	4.08	ALOGPS
logP	4.38	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	4.4	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	99.09 m³·mol⁻¹	ChemAxon
Polarizability	39.41 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]+	187.437	30932474
DeepCCS	[M-H]-	185.079	30932474
DeepCCS	[M-2H]-	217.964	30932474
DeepCCS	[M+Na]+	193.53	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(15S)-Prostaglandin A2,1TMS,isomer #2	CCCCCC(O)C=CC1C=CC(=O)C1CC=CCCCC(=O)O[Si](C)(C)C	2825.3	Semi standard non polar	33892256
(15S)-Prostaglandin A2,1TMS,isomer #2	CCCCCC(O)C=CC1C=CC(=O)C1CC=CCCCC(=O)O[Si](C)(C)C	2724.4	Standard non polar	33892256
(15S)-Prostaglandin A2,1TMS,isomer #2	CCCCCC(O)C=CC1C=CC(=O)C1CC=CCCCC(=O)O[Si](C)(C)C	3515.7	Standard polar	33892256
(15S)-Prostaglandin A2,2TMS,isomer #1	CCCCCC(C=CC1C=CC(=O)C1CC=CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2829.4	Semi standard non polar	33892256
(15S)-Prostaglandin A2,2TMS,isomer #1	CCCCCC(C=CC1C=CC(=O)C1CC=CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2773.0	Standard non polar	33892256
(15S)-Prostaglandin A2,2TMS,isomer #1	CCCCCC(C=CC1C=CC(=O)C1CC=CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3238.9	Standard polar	33892256
(15S)-Prostaglandin A2,2TMS,isomer #2	CCCCCC(C=CC1C=CC(O[Si](C)(C)C)=C1CC=CCCCC(=O)O)O[Si](C)(C)C	2920.6	Semi standard non polar	33892256
(15S)-Prostaglandin A2,2TMS,isomer #2	CCCCCC(C=CC1C=CC(O[Si](C)(C)C)=C1CC=CCCCC(=O)O)O[Si](C)(C)C	2677.9	Standard non polar	33892256
(15S)-Prostaglandin A2,2TMS,isomer #2	CCCCCC(C=CC1C=CC(O[Si](C)(C)C)=C1CC=CCCCC(=O)O)O[Si](C)(C)C	3252.2	Standard polar	33892256
(15S)-Prostaglandin A2,3TMS,isomer #1	CCCCCC(C=CC1C=CC(O[Si](C)(C)C)=C1CC=CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2872.4	Semi standard non polar	33892256
(15S)-Prostaglandin A2,3TMS,isomer #1	CCCCCC(C=CC1C=CC(O[Si](C)(C)C)=C1CC=CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2745.3	Standard non polar	33892256
(15S)-Prostaglandin A2,3TMS,isomer #1	CCCCCC(C=CC1C=CC(O[Si](C)(C)C)=C1CC=CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3007.2	Standard polar	33892256
(15S)-Prostaglandin A2,1TBDMS,isomer #3	CCCCCC(O)C=CC1C=CC(O[Si](C)(C)C(C)(C)C)=C1CC=CCCCC(=O)O	3180.3	Semi standard non polar	33892256
(15S)-Prostaglandin A2,1TBDMS,isomer #3	CCCCCC(O)C=CC1C=CC(O[Si](C)(C)C(C)(C)C)=C1CC=CCCCC(=O)O	2802.1	Standard non polar	33892256
(15S)-Prostaglandin A2,1TBDMS,isomer #3	CCCCCC(O)C=CC1C=CC(O[Si](C)(C)C(C)(C)C)=C1CC=CCCCC(=O)O	3570.9	Standard polar	33892256
(15S)-Prostaglandin A2,2TBDMS,isomer #1	CCCCCC(C=CC1C=CC(=O)C1CC=CCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3340.8	Semi standard non polar	33892256
(15S)-Prostaglandin A2,2TBDMS,isomer #1	CCCCCC(C=CC1C=CC(=O)C1CC=CCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3170.8	Standard non polar	33892256
(15S)-Prostaglandin A2,2TBDMS,isomer #1	CCCCCC(C=CC1C=CC(=O)C1CC=CCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3338.5	Standard polar	33892256
(15S)-Prostaglandin A2,2TBDMS,isomer #3	CCCCCC(O)C=CC1C=CC(O[Si](C)(C)C(C)(C)C)=C1CC=CCCCC(=O)O[Si](C)(C)C(C)(C)C	3364.4	Semi standard non polar	33892256
(15S)-Prostaglandin A2,2TBDMS,isomer #3	CCCCCC(O)C=CC1C=CC(O[Si](C)(C)C(C)(C)C)=C1CC=CCCCC(=O)O[Si](C)(C)C(C)(C)C	3091.6	Standard non polar	33892256
(15S)-Prostaglandin A2,2TBDMS,isomer #3	CCCCCC(O)C=CC1C=CC(O[Si](C)(C)C(C)(C)C)=C1CC=CCCCC(=O)O[Si](C)(C)C(C)(C)C	3437.1	Standard polar	33892256
(15S)-Prostaglandin A2,3TBDMS,isomer #1	CCCCCC(C=CC1C=CC(O[Si](C)(C)C(C)(C)C)=C1CC=CCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3620.7	Semi standard non polar	33892256
(15S)-Prostaglandin A2,3TBDMS,isomer #1	CCCCCC(C=CC1C=CC(O[Si](C)(C)C(C)(C)C)=C1CC=CCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3273.2	Standard non polar	33892256
(15S)-Prostaglandin A2,3TBDMS,isomer #1	CCCCCC(C=CC1C=CC(O[Si](C)(C)C(C)(C)C)=C1CC=CCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3185.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (15S)-Prostaglandin A2 GC-MS (Non-derivatized) - 70eV, Positive	splash10-067r-6493000000-184e71384b97ef765979	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (15S)-Prostaglandin A2 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (15S)-Prostaglandin A2 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (15S)-Prostaglandin A2 GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (15S)-Prostaglandin A2 GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (15S)-Prostaglandin A2 GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (15S)-Prostaglandin A2 GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (15S)-Prostaglandin A2 GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (15S)-Prostaglandin A2 GC-MS (TBDMS_2_2) - 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 - (15S)-Prostaglandin A2 10V, Positive-QTOF	splash10-00kb-0096000000-0512adf664dfc92e309b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (15S)-Prostaglandin A2 20V, Positive-QTOF	splash10-015a-6592000000-19736467f3757c7e2399	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (15S)-Prostaglandin A2 40V, Positive-QTOF	splash10-069u-9410000000-58ab2d3e8090e7cf4fdb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (15S)-Prostaglandin A2 10V, Negative-QTOF	splash10-014i-0049000000-81a3f3dd4586250ad9d5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (15S)-Prostaglandin A2 20V, Negative-QTOF	splash10-00m0-0894000000-add76968bc35e889a4d5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (15S)-Prostaglandin A2 40V, Negative-QTOF	splash10-05mo-9850000000-b9e815d2e66be565edc3	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

4783

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4953

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 (15S)-Prostaglandin A2 (HMDB0242292)

MOL for HMDB0242292 ((15S)-Prostaglandin A2)

3D MOL for HMDB0242292 ((15S)-Prostaglandin A2)

3D SDF for HMDB0242292 ((15S)-Prostaglandin A2)

3D-SDF for HMDB0242292 ((15S)-Prostaglandin A2)

PDB for HMDB0242292 ((15S)-Prostaglandin A2)

3D PDB for HMDB0242292 ((15S)-Prostaglandin A2)

SMILES for HMDB0242292 ((15S)-Prostaglandin A2)

INCHI for HMDB0242292 ((15S)-Prostaglandin A2)

Structure for HMDB0242292 ((15S)-Prostaglandin A2)

3D Structure for HMDB0242292 ((15S)-Prostaglandin A2)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra