Mrv0541 02231220312D          

 25 25  0  0  1  0            999 V2000
   20.0583   -8.5564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7088  -10.2634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6062   -5.8514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6726   -5.9228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2310   -7.2817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6062   -8.3264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.9388   -8.8114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.2736   -8.8114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.0187   -9.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1937   -9.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1541   -8.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6062   -7.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3207   -7.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5411   -9.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3207   -6.2639    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.0351   -5.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0351   -5.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7564   -8.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7497   -4.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5849   -8.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7497   -3.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8003   -7.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6287   -6.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4641   -3.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8441   -6.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  6  0  0  0
  2 10  2  0  0  0  0
 15  3  1  1  0  0  0
  4 25  1  0  0  0  0
  5 25  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  1  0  0  0
  7 10  1  0  0  0  0
  7 11  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 13 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  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
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0005844

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
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/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16-,17+,19+/m0/s1

> <INCHI_KEY>
XEYBRNLFEZDVAW-CLQOMRTCSA-N

> <FORMULA>
C20H32O5

> <MOLECULAR_WEIGHT>
352.4651

> <EXACT_MASS>
352.224974134

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
41.05519908887001

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z)-7-[(1S,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]hept-5-enoic acid

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
3.2252701369999994

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.678908140463108

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.303359525644919

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6263175986188916

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
99.43509999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-Iso-PGE2

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0005844

> <GENERIC_NAME>
8-isoprostaglandin E2

> <SYNONYMS>
(5Z,8b,11a,13E,15S)-11,15-dihydroxy-9-oxo-Prosta-5,13-dien-1-oate; (5Z,8b,11a,13E,15S)-11,15-dihydroxy-9-oxo-Prosta-5,13-dien-1-oic acid; 7-[3-hydroxy-2-(3-hydroxy-1-octenyl)-5-oxocyclopentyl]-5-Heptenoate; 7-[3-hydroxy-2-(3-hydroxy-1-octenyl)-5-oxocyclopentyl]-5-Heptenoic acid; 8-iso-PGE2; 8-Isoprostaglandin E2

$$$$