ChEBI


 27 28  0  0  1  0  0  0  0  0  1 V2000
   13.3767   -6.6858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4534   -5.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7866   -7.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5286   -6.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1167   -7.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3745   -9.2158   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4499   -9.9985   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5267   -9.2177   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4545   -4.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3033   -3.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1509   -4.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9997   -3.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8473   -4.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6961   -3.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8461   -5.9009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6782   -9.8832   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8303   -9.2187   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9818   -9.8843   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1339   -9.2198   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2855   -9.8853   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4376   -9.2208   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5891   -9.8863   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7412   -9.2218   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0000  -11.0833   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4527  -11.2100   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5527   -7.9547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3907   -7.9547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  2  2  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 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  2  0  0  0  0
  8 16  1  1  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  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
 18 24  1  6  0  0  0
  7 25  1  6  0  0  0
  3 26  1  1  0  0  0
  5 27  1  1  0  0  0
M  END
> <ID>
CHEBI:15552

> <NAME>
prostaglandin I2

> <STAR>
3

> <SECONDARY_ID>
CHEBI:245; CHEBI:26331; CHEBI:10912

> <SYNONYM>
Vasocyclin; prostaglandin X; Prostaglandin I2; Prostacyclin; PGX; PGI2; PGI2; Flolan; Epoprostenol; (5Z,9alpha,11alpha,13E,15S)-6,9-epoxy-11,15-dihydroxyprosta-5,13-dien-1-oic acid; (5Z,13E)-(15S)-6,9alpha-Epoxy-11alpha,15-dihydroxyprosta-5,13-dienoate; (5Z,13E)-(15S)-6,9alpha-Epoxy-11alpha,15-dihydroxyprosta-5,13-dienoate

> <IUPAC_NAME>
(5Z,13E,15S)-6,9alpha-epoxy-11alpha,15-dihydroxyprosta-5,13-dienoic acid

> <FORMULA>
C20H32O5

> <MASS>
352.46508

> <MONOISOTOPIC_MASS>
352.22497

> <CHARGE>
0

> <SMILES>
[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)CCCCC)[C@@]1([H])C\C(O2)=C\CCCC(O)=O

> <INCHI>
InChI=1S/C20H32O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,10-11,14,16-19,21-22H,2-7,9,12-13H2,1H3,(H,23,24)/b11-10+,15-8-/t14-,16+,17+,18+,19-/m0/s1

> <INCHIKEY>
KAQKFAOMNZTLHT-OZUDYXHBSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1690090

> <CAS_REGISTRY_NUMBER>
35121-78-9

> <CHEMIDPLUS>
35121-78-9

> <DRUGBANK_ACCESSION>
DB01240

> <KEGG_COMPOUND_ACCESSION>
C01312

> <KEGG_DRUG_ACCESSION>
D00106

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA03010087

$$$$