Mrv0541 02231219542D          

 25 25  0  0  0  0            999 V2000
   31.8302  -11.9642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.1798  -10.2571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.7063   -9.7472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.5856   -5.0771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.1567   -5.0771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.0602  -10.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7277  -10.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3151  -11.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3951  -10.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1402  -11.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2755  -10.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7277   -9.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6625  -10.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8778  -10.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4421   -8.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2647  -11.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4801  -10.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4421   -7.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8670  -11.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1567   -7.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0823  -11.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1567   -6.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8711   -6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4692  -11.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8711   -5.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 14  1  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  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  2  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>
BMDB0004239

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCC(O)CCC1C(O)CC(O)C1C\C=C\CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H36O5/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/h4,7,15-19,21-23H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4+

> <INCHI_KEY>
LLQBSJQTCKVWTD-QPJJXVBHSA-N

> <FORMULA>
C20H36O5

> <MOLECULAR_WEIGHT>
356.4968

> <EXACT_MASS>
356.256274262

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
42.46910814958447

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5E)-7-[3,5-dihydroxy-2-(3-hydroxyoctyl)cyclopentyl]hept-5-enoic acid

> <ALOGPS_LOGP>
4.10

> <JCHEM_LOGP>
2.817068613999999

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.547005039811062

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.306306585058308

> <JCHEM_PKA_STRONGEST_BASIC>
-1.279848951966803

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
99.5081

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13,14-dihydro-pgf2-α

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0004239

> <GENERIC_NAME>
13,14-Dihydro PGF2a

> <SYNONYMS>
(5Z,9-alpha,11-alpha,15S)-9,11,15-trihydroxy-Prost-5-en-1-oate; (5Z,9-alpha,11-alpha,15S)-9,11,15-trihydroxy-Prost-5-en-1-oic acid; 13,14-Dihydro-pgf2-alpha; 13,14-Dihydrodinoprost; 13,14-Dihydroprostaglandin F2-alpha; 13,14-Dihydroprostaglandin F2alpha; 7-(3,5-dihydroxy-2-(3-hydroxyoctyl)cyclopentyl)-5-Heptenoate; 7-(3,5-dihydroxy-2-(3-hydroxyoctyl)cyclopentyl)-5-Heptenoic acid

$$$$