Mrv0541 03071412362D          

 25 25  0  0  0  0            999 V2000
   -1.6555    0.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3700   -0.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0844    0.3818    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8690    0.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3539    0.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8690    1.4616    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0844    1.2067    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3700    1.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6555    1.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1239   -0.6577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1239    2.2462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9376    1.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9376    2.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2197    2.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4981    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    2.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9270    2.4499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101    3.6894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9374   -0.0324    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2197    0.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4984   -0.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161    0.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9342   -0.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6519    0.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9372   -0.8649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  3  2  1  1  0  0  0
  7  3  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  9  8  1  0  0  0  0
  1  2  2  0  0  0  0
  4 10  2  0  0  0  0
  6 11  1  6  0  0  0
  9 12  2  0  0  0  0
 14 13  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 16 18  2  0  0  0  0
 19  1  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 19 25  1  6  0  0  0
M  END
> <ID>
CHEBI:15555

> <NAME>
prostaglandin D2

> <DEFINITION>
A member of the class of  prostaglandins D that is prosta-5,13-dien-1-oic acid substituted by hydroxy groups at positions 9 and 15 and an oxo group at position 11 (the 5Z,9α,13E,15S- stereoisomer).

> <STAR>
3

> <SECONDARY_ID>
CHEBI:45044; CHEBI:10916; CHEBI:246; CHEBI:26321

> <SYNONYM>
Prostaglandin D2; PGD2; PGD2; 11-Dehydroprostaglandin F2-alpha; (5Z,13E,15S)-9alpha,15-Dihydroxy-11-oxoprosta-5,13-dienoate; (5Z,13E)-(15S)-9alpha,15-Dihydroxy-11-oxoprosta-5,13-dienoate; (5Z,13E)-(15S)-9alpha,15-Dihydroxy-11-oxoprosta-5,13-dienoate

> <IUPAC_NAME>
(5Z,13E,15S)-9alpha,15-dihydroxy-11-oxoprosta-5,13-dien-1-oic acid

> <FORMULA>
C20H32O5; C20H32O5

> <MASS>
352.46510

> <MONOISOTOPIC_MASS>
352.22497

> <CHARGE>
0

> <SMILES>
CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(O)=O)[C@@H](O)CC1=O

> <INCHI>
InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-/m0/s1

> <INCHIKEY>
BHMBVRSPMRCCGG-OUTUXVNYSA-N

> <CAS_REGISTRY_NUMBER>
41598-07-6

> <REAXYS_REGISTRY_NUMBER>
2170623

> <CHEMIDPLUS>
41598-07-6

> <DRUGBANK_ACCESSION>
DB02056

> <KEGG_COMPOUND_ACCESSION>
C00696

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA03010004

> <PDBECHEM_ACCESSION>
PG2

> <WIKIPEDIA_ACCESSION>
Prostaglandin_D2

> <PUBMED_CITATION>
15843042; 24298012; 24447364; 24456221

$$$$