Mrv0541 02231220212D          

 25 25  0  0  1  0            999 V2000
   17.7438  -12.8746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0934  -11.1676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6412   -8.4626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7075   -8.5338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2659   -9.8929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9738  -11.4226    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.6412  -10.9376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2287  -12.2072    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3087  -11.4226    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.0537  -12.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1891  -11.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6412  -10.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5761  -11.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3557   -9.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3557   -8.8751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7914  -11.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0702   -8.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0702   -7.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6199  -10.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7847   -7.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8352  -10.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7847   -6.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6637   -9.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4992   -5.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8791   -9.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  6  0  0  0
  9  2  1  6  0  0  0
 15  3  1  1  0  0  0
  4 25  1  0  0  0  0
  5 25  2  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0005083

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H34O5/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/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16-,17+,18-,19+/m0/s1

> <INCHI_KEY>
PXGPLTODNUVGFL-NAPLMKITSA-N

> <FORMULA>
C20H34O5

> <MOLECULAR_WEIGHT>
354.481

> <EXACT_MASS>
354.240624198

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
41.70638545754415

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
2.6110544173333317

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.513964334215405

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.355294048784039

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6263153076120291

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
100.47070000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-isoprostane

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0005083

> <GENERIC_NAME>
8-Isoprostaglandin F2a

> <SYNONYMS>
(5Z,13E,15S)-9alpha,11alpha,15-trihydroxy-8beta-prosta-5,13-dien-1-oate; (5Z,13E,15S)-9alpha,11alpha,15-trihydroxy-8beta-prosta-5,13-dien-1-oic acid; 8-Epi PGF-2alpha; 8-epi-PGF2alpha; 8-Epi-prostaglandin F2alpha; 8-Epiprostaglandin F2alpha; 8-iso-PGF2alpha; 8-Isoprostaglandin F2alpha; 9,11,15-trihydroxy Prosta-5,13-dien-1-oate; 9,11,15-trihydroxy Prosta-5,13-dien-1-oic acid; 9,11,15-Trihydroxy-prosta-5,13-dien-1-oate; 9,11,15-Trihydroxy-prosta-5,13-dien-1-oic acid; 9S,11R,15S-trihydroxy-5Z,13E-prostadienoate; 9S,11R,15S-trihydroxy-5Z,13E-prostadienoic acid; 9S,11R,15S-trihydroxy-5Z,13E-prostadienoic acid-cyclo[8S,12R]

$$$$