Mrv0541 02231219002D          

 24 24  0  0  1  0            999 V2000
   17.6523   -9.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8677   -9.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6962   -8.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9116   -8.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7401   -7.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9554   -7.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3424   -7.6326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7840   -6.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3971   -5.7216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2255   -4.9147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4718   -4.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5581   -3.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3650   -3.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7005   -2.8335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7775   -4.3015    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.5980   -4.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0829   -3.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9033   -3.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2388   -4.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0593   -4.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3949   -5.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2153   -5.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7002   -4.8189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5508   -6.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  6  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  6  0  0  0
 17 16  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0001244

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,13,15-16,18H,2-3,5-6,8-12,14H2,1H3,(H,23,24)/b7-4-/t16-,18+/m0/s1

> <INCHI_KEY>
FMKLAIBZMCURLI-BFVRRIQPSA-N

> <FORMULA>
C20H30O4

> <MOLECULAR_WEIGHT>
334.4498

> <EXACT_MASS>
334.214409448

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.63884678784078

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z)-7-[(1R,5S)-2-oxo-5-(3-oxooctyl)cyclopent-3-en-1-yl]hept-5-enoic acid

> <ALOGPS_LOGP>
4.13

> <JCHEM_LOGP>
4.7894659619999995

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.199903044826442

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.352559727615073

> <JCHEM_PKA_STRONGEST_BASIC>
-4.935905732087984

> <JCHEM_POLAR_SURFACE_AREA>
71.44

> <JCHEM_REFRACTIVITY>
97.0992

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13,14-dihydro-15-keto-PGA2

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0001244

> <GENERIC_NAME>
15-Keto-13,14-dihydroprostaglandin A2

> <SYNONYMS>
(5Z)-9,15-dioxo-Prosta-5,10-dien-1-oate; (5Z)-9,15-dioxo-Prosta-5,10-dien-1-oic acid; 15-Keto-13,14-dihydro-pga2; 9,15-dioxo-5Z,10-prostadienoate; 9,15-dioxo-5Z,10-prostadienoic acid; dhk-PGA2

$$$$