Marvin  06061313112D          

 24 24  0  0  1  0            999 V2000
    6.3118  -19.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420  -19.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3112  -20.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5265  -20.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0252  -19.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0258  -20.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7401  -20.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1691  -20.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8838  -20.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5980  -20.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3126  -20.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0270  -20.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4548  -20.7703    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4548  -21.5953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5273  -19.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3138  -18.4814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9150  -16.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6232  -17.1080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7335  -19.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4701  -19.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9256  -15.8713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2067  -17.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4701  -18.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2067  -17.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
 15  2  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  7  6  2  0  0  0  0
 13  7  1  0  0  0  0
  8 13  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 14  1  6  0  0  0
 15 16  2  0  0  0  0
 22 17  1  0  0  0  0
 18 17  1  0  0  0  0
 21 17  2  0  0  0  0
  5 19  1  0  0  0  0
 20 19  2  0  0  0  0
 23 20  1  0  0  0  0
 24 22  1  0  0  0  0
 24 23  1  0  0  0  0
M  END
> <ID>
CHEBI:28099

> <NAME>
prostaglandin B2

> <STAR>
3

> <SECONDARY_ID>
CHEBI:26317; CHEBI:42246; CHEBI:8507

> <SYNONYM>
Prostaglandin B2; PGB2; (5Z,13E,15R)-15-hydroxy-9-oxoprosta-5,8(12),13-trien-1-oic acid

> <IUPAC_NAME>
(5Z,13E,15S)-15-hydroxy-9-oxoprosta-5,8(12),13-trien-1-oic acid

> <FORMULA>
C20H30O4

> <MASS>
334.44980

> <MONOISOTOPIC_MASS>
334.21441

> <CHARGE>
0

> <SMILES>
CCCCC[C@H](O)\C=C\C1=C(C\C=C/CCCC(O)=O)C(=O)CC1

> <INCHI>
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/h4,7,12,14,17,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)/b7-4-,14-12+/t17-/m0/s1

> <INCHIKEY>
PRFXRIUZNKLRHM-HKVRTXJWSA-N

> <CAS_REGISTRY_NUMBER>
13367-85-6

> <REAXYS_REGISTRY_NUMBER>
2153006

> <CHEMIDPLUS>
13367-85-6

> <DRUGBANK_ACCESSION>
DB02304

> <KEGG_COMPOUND_ACCESSION>
C05954

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA03010018

> <PDBECHEM_ACCESSION>
E2P

$$$$