Marvin  04291013382D          

 27 28  0  0  0  0            999 V2000
    8.2976   -4.1472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9655   -3.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5519   -4.9321    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6324   -4.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3769   -4.9328    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2962   -5.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9633   -6.2021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6312   -5.7178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9662   -2.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2521   -2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5372   -2.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8231   -2.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1083   -2.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3942   -2.4222    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.1076   -3.6603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3455   -6.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0602   -5.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7744   -6.1312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4891   -5.7191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2034   -6.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9181   -5.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6324   -6.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3470   -5.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7857   -6.8750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9650   -6.9536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2019   -4.9328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7269   -4.9321    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
  3  6  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
  5 26  1  1  0  0  0
  3 27  1  1  0  0  0
M  CHG  1  14  -1
M  END
> <ID>
CHEBI:57403

> <NAME>
prostaglandin I2(1-)

> <DEFINITION>
Conjugate base of prostaglandin I2.

> <STAR>
3

> <SYNONYM>
prostaglandin I2 anion; prostaglandin I(2)

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

> <FORMULA>
C20H31O5

> <MASS>
351.45710

> <MONOISOTOPIC_MASS>
351.21770

> <CHARGE>
-1

> <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)/p-1/b11-10+,15-8-/t14-,16+,17+,18+,19-/m0/s1

> <INCHIKEY>
KAQKFAOMNZTLHT-OZUDYXHBSA-M

> <BEILSTEIN_REGISTRY_NUMBER>
8135954

$$$$