58185197
  -OEChem-10051722413D

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M  END
> <DATABASE_ID>
DB12133

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HEDVTGFTYROYFE-RREUNBNVSA-N/SDF?record_type=3d

> <SMILES>
CCCCC[C@@H](O)\C=C\C1=CC=CC=C1\C=C\[C@@H](O)[C@@H](O)CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H32O5/c1-2-3-4-10-19(23)15-13-17-8-5-6-9-18(17)14-16-21(25)20(24)11-7-12-22(26)27/h5-6,8-9,13-16,19-21,23-25H,2-4,7,10-12H2,1H3,(H,26,27)/b15-13+,16-14+/t19-,20+,21-/m1/s1

> <INCHI_KEY>
HEDVTGFTYROYFE-RREUNBNVSA-N

> <FORMULA>
C22H32O5

> <MOLECULAR_WEIGHT>
376.493

> <EXACT_MASS>
376.22497413

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
43.4441651097124

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5S,6R,7E)-5,6-dihydroxy-8-{2-[(1E,3R)-3-hydroxyoct-1-en-1-yl]phenyl}oct-7-enoic acid

> <ALOGPS_LOGP>
3.62

> <JCHEM_LOGP>
3.8088390853333314

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.62976959124574

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.259502745734147

> <JCHEM_PKA_STRONGEST_BASIC>
-2.850887278378333

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
108.84549999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S,6R,7E)-5,6-dihydroxy-8-{2-[(1E,3R)-3-hydroxyoct-1-en-1-yl]phenyl}oct-7-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$