Untitled Document-3
  Mrv0541 02231219352D          

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M  END
> <DATABASE_ID>
BMDB0002752

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCC[C@H](O)\C=C\C1C=CC(=O)C1C\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/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4+,14-12+/t16?,17-,18?/m0/s1

> <INCHI_KEY>
MYHXHCUNDDAEOZ-BMVCOECRSA-N

> <FORMULA>
C20H30O4

> <MOLECULAR_WEIGHT>
334.4498

> <EXACT_MASS>
334.214409448

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.93467651063041

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5E)-7-{2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopent-3-en-1-yl}hept-5-enoic acid

> <ALOGPS_LOGP>
4.08

> <JCHEM_LOGP>
4.375950963666667

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.746753582730975

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.4020347457496705

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5972353190575

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
99.08989999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+)-prostaglandin A2

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002752

> <GENERIC_NAME>
Prostaglandin A2

> <SYNONYMS>
(+)-Prostaglandin A2; 15(S)-Hydroxy-9-oxo-5-cis-10,13-trans-prostatrienoate; 15(S)-Hydroxy-9-oxo-5-cis-10,13-trans-prostatrienoic acid; 15(S)-Hydroxy-9-oxo-5-cis-10,13-trans-prostenoate; 15(S)-Hydroxy-9-oxo-5-cis-10,13-trans-prostenoic acid; 15(S)-Prostaglandin A2; 15a-Hydroxy-9-oxo-cis-5,10,trans-13-prostatrienecarboxylate; 15a-Hydroxy-9-oxo-cis-5,10,trans-13-prostatrienecarboxylic acid; 15a-Hydroxy-9-oxo-cis-5,10,trans-13-prostatrienoate; 15a-Hydroxy-9-oxo-cis-5,10,trans-13-prostatrienoic acid; Prostaglandin A2

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