Mrv0541 02231218572D          

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   27.0695  -18.9056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0001139

> <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-UAAPODJFSA-N

> <FORMULA>
C20H34O5

> <MOLECULAR_WEIGHT>
354.481

> <EXACT_MASS>
354.240624198

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
41.70056243906626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5E)-7-[(1R,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>
5-trans-PGF2α

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0001139

> <GENERIC_NAME>
Prostaglandin F2a

> <SYNONYMS>
(+)-Prostaglandin F2a; (5Z,13E)-(15S)-9-alpha,11-alpha,15-trihydroxyprosta-5,13-dienoate; (5Z,13E)-(15S)-9-alpha,11-alpha,15-trihydroxyprosta-5,13-dienoic acid; (5Z,13E,15S)-9a,11a,15-trihydroxyprosta-5,13-dien-1-oate; (5Z,13E,15S)-9a,11a,15-trihydroxyprosta-5,13-dien-1-oic acid; (5Z,9a,11a,13E,15S)-9,11,15-trihydroxy-Prosta-5,13-dien-1-oate; (5Z,9a,11a,13E,15S)-9,11,15-trihydroxy-Prosta-5,13-dien-1-oic acid; 7-[3,5-Dihydroxy-2-(3-hydroxy-1-octenyl)cyclopentyl]-5-heptenoate; 7-[3,5-dihydroxy-2-(3-hydroxy-1-octenyl)cyclopentyl]-5-Heptenoic acid; 9,11,15-Trihydroxy-(5Z,9a,11a,13E,15S)-prosta-5,13-dien-1-oate; 9,11,15-Trihydroxy-(5Z,9a,11a,13E,15S)-prosta-5,13-dien-1-oic acid; 9,11,15-trihydroxyprosta-5Z,13E-dien-1-oate; 9a,11a,15(S)-Trihydroxy-5-cis-13-trans-prostadienoate; 9a,11a,15(S)-Trihydroxy-5-cis-13-trans-prostadienoic acid; 9a,11a-PGF2; 9a,11a-PGF2a; Amoglandin; Cyclosin; Dinifertin; Dinoprost; Enzaprost; Enzaprost F; Glandin N; l-PGF2-alpha; l-Prostaglandin F2-alpha; Panacelan; PGF2a; Prostaglandin F2; Prostaglandin F2a; Prostamate; Prostarmon F; Prostin F 2 alpha; Protamodin; ⇥(9alpha,11alpha,15)-trihydroxyprosta-(5Z,13E)-dien-1-oic acid⇥⇥⇥⇥⇥

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