Mrv0541 02231220432D          

 25 25  0  0  1  0            999 V2000
   19.0424  -10.3408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3921   -8.6337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9185   -8.1237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5109   -3.4535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9399   -3.4535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2724   -8.8887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.9399   -8.4037    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.5273   -9.6733    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.6073   -8.8887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.3524   -9.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4877   -8.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9399   -7.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8746   -9.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6543   -7.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0900   -8.9308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6543   -6.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4769   -9.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6922   -9.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9399   -5.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0791   -9.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9399   -5.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2944   -9.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2254   -4.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6813  -10.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2254   -3.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
  9  2  1  1  0  0  0
  3 15  2  0  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 11  1  6  0  0  0
  7  9  1  0  0  0  0
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  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
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 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0006562

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCC(=O)CC[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/h4,7,16-19,22-23H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17+,18-,19+/m0/s1

> <INCHI_KEY>
VKTIONYPMSCHQI-JPRPWBOBSA-N

> <FORMULA>
C20H34O5

> <MOLECULAR_WEIGHT>
354.481

> <EXACT_MASS>
354.240624198

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
41.28264854058094

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.12

> <JCHEM_LOGP>
3.024569415666666

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.546683647943198

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.30630545882051

> <JCHEM_PKA_STRONGEST_BASIC>
-2.86345736064329

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
98.47999999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5Z)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]hept-5-enoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006562

> <GENERIC_NAME>
8-iso-13,14-dihydro-15-keto-PGF2a

> <SYNONYMS>
(5Z,8b,9a,11a)-9,11-dihydroxy-15-oxo-Prost-5-en-1-oate; (5Z,8b,9a,11a)-9,11-dihydroxy-15-oxo-Prost-5-en-1-oic acid; 9S,11R-dihydroxy-15-oxo-5Z-prostaenoate; 9S,11R-dihydroxy-15-oxo-5Z-prostaenoic acid; 9S,11R-dihydroxy-15-oxo-5Z-prostaenoic acid-cyclo[8S,12R]

$$$$