Marvin  09070510502D          

 24 24  0  0  1  0            999 V2000
    1.5568   -1.5124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5533   -2.3422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7681   -1.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2700   -1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7783   -2.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2700   -2.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2845   -1.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5109   -0.4768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9834   -1.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9834   -2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7001   -1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7001   -2.7504    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4099   -1.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4134   -2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7001   -3.5768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1266   -1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1266   -2.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8434   -1.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8434   -2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5567   -1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5567   -2.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2700   -1.5158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5705   -0.2950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2735   -2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  6 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  6  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
> <ID>
CHEBI:15545

> <NAME>
prostaglandin A1

> <STAR>
3

> <SECONDARY_ID>
CHEBI:10821; CHEBI:143; CHEBI:26314

> <SYNONYM>
Prostaglandin A1; PGA1; PGA1; (13E)-(15S)-15-Hydroxy-9-oxoprosta-10,13-dienoate

> <IUPAC_NAME>
(13E,15S)-15-hydroxy-9-oxoprosta-10,13-dien-1-oic acid

> <FORMULA>
C20H32O4

> <MASS>
336.46568

> <MONOISOTOPIC_MASS>
336.23006

> <CHARGE>
0

> <SMILES>
CCCCC[C@H](O)\C=C\[C@H]1C=CC(=O)[C@@H]1CCCCCCC(O)=O

> <INCHI>
InChI=1S/C20H32O4/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/h12-18,21H,2-11H2,1H3,(H,23,24)/b14-12+/t16-,17-,18+/m0/s1

> <INCHIKEY>
BGKHCLZFGPIKKU-LDDQNKHRSA-N

> <CAS_REGISTRY_NUMBER>
14152-28-4

> <CHEMIDPLUS>
14152-28-4

> <KEGG_COMPOUND_ACCESSION>
C04685

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA03010005

> <PDBECHEM_ACCESSION>
8PG

$$$$