Mrv1652303192023122D          

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M  END
> <DATABASE_ID>
BMDB0004673

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h6,8-10,12-13,18-19H,2-5,7,11,14-17H2,1H3,(H,21,22)/b8-6-,12-9-,13-10-/t18-,19+/m1/s1

> <INCHI_KEY>
DXOYQVHGIODESM-LZXKBWHHSA-N

> <FORMULA>
C20H32O3

> <MOLECULAR_WEIGHT>
320.473

> <EXACT_MASS>
320.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
38.653715552458905

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5Z,8Z)-10-[(2S,3R)-3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl]deca-5,8-dienoic acid

> <ALOGPS_LOGP>
6.25

> <JCHEM_LOGP>
5.649173906

> <ALOGPS_LOGS>
-5.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.819771840930504

> <JCHEM_PKA_STRONGEST_BASIC>
-4.207091543707248

> <JCHEM_POLAR_SURFACE_AREA>
49.83

> <JCHEM_REFRACTIVITY>
98.3583

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.27e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5Z,8Z)-10-[(2S,3R)-3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl]deca-5,8-dienoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0004673

> <GENERIC_NAME>
11,12-Epoxyeicosatrienoic acid

> <SYNONYMS>
(5Z,8Z,14Z)-11,12-Epoxyeicosa-5,8,14-trienoate; (5Z,8Z,14Z)-11,12-Epoxyeicosa-5,8,14-trienoic acid; (5Z,8Z,14Z)-11,12-Epoxyicosa-5,8,14-trienoate; (5Z,8Z,14Z)-11,12-Epoxyicosa-5,8,14-trienoic acid; 10-(3-(2-octenyl)oxiranyl)-5,8-Decadienoate; 10-(3-(2-octenyl)oxiranyl)-5,8-Decadienoic acid; 11,12-EET; 11,12-Epoxy-(5Z,8Z,14Z)-eicosatrienoate; 11,12-Epoxy-(5Z,8Z,14Z)-eicosatrienoic acid; 11,12-epoxy-5,8,14-eicosatrienoate; 11,12-epoxy-5,8,14-eicosatrienoic acid; 11,12-Epoxyeicosatrienoate; 11,12-Epoxyeicosatrienoic acid; 11,12-Oxido-5,8,14-eicosatrienoate; 11,12-Oxido-5,8,14-eicosatrienoic acid

$$$$