Mrv0541 02231218382D          

 51 54  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
DB02092

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@]23[H])C1

> <INCHI_IDENTIFIER>
InChI=1S/C45H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h11-12,14-15,26,35-36,38-42H,7-10,13,16-25,27-34H2,1-6H3/b12-11-,15-14-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1

> <INCHI_KEY>
NAACPBBQTFFYQB-LJAITQKLSA-N

> <FORMULA>
C45H76O2

> <MOLECULAR_WEIGHT>
649.0837

> <EXACT_MASS>
648.584531676

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
85.39377949609587

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3aS,3bS,7S,9aR,9bS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl (9Z,12Z)-octadeca-9,12-dienoate

> <ALOGPS_LOGP>
10.50

> <JCHEM_LOGP>
14.19923694966667

> <ALOGPS_LOGS>
-8.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.042198548687182

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
205.64309999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.79e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02092

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00941

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cholesteryl Linoleate

> <SYNONYMS>
(3β)-cholest-5-en-3-ol, (9Z,12Z)-9,12-octadecadienoate; (3β)-cholest-5-en-3-ol, (Z,Z)-9,12-octadecadienoate; (Z,Z)-(3beta)-Cholest-5-en-3-ol 9,12-octadecadienoate; 18:2 Cholesteryl ester; CE(18:2(9Z,12Z)); CE(18:2); cholest-5-en-3β-yl (Z,Z)-octadeca-9,12-dienoate; cholesteryl (9Z,12Z-octadecadienoate)

$$$$