Mrv0541 05061306222D          

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M  END
> <DATABASE_ID>
FDB008849

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)=CCC\C(C)=C/CC\C(C)=C\C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(/C)CC\C=C(\C)CCC1OC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H60O/c1-32(2)18-13-21-35(5)24-16-27-36(6)25-14-22-33(3)19-11-12-20-34(4)23-15-26-37(7)28-17-29-38(8)30-31-39-40(9,10)41-39/h11-12,14-15,18-20,22-26,29,39H,13,16-17,21,27-28,30-31H2,1-10H3/b12-11+,22-14-,23-15+,33-19+,34-20+,35-24-,36-25+,37-26-,38-29-

> <INCHI_KEY>
WQKGZVZKMBRSEI-KSUSXTEYSA-N

> <FORMULA>
C40H60O

> <MOLECULAR_WEIGHT>
556.9038

> <EXACT_MASS>
556.464416542

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
73.03075587150985

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(3Z,7Z,9E,11E,13E,15E,17Z,19E,23Z)-3,7,11,16,20,24,28-heptamethylnonacosa-3,7,9,11,13,15,17,19,23,27-decaen-1-yl]-2,2-dimethyloxirane

> <ALOGPS_LOGP>
9.55

> <JCHEM_LOGP>
11.676939894333334

> <ALOGPS_LOGS>
-6.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2224203123390325

> <JCHEM_POLAR_SURFACE_AREA>
12.53

> <JCHEM_REFRACTIVITY>
194.41029999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.79e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(3Z,7Z,9E,11E,13E,15E,17Z,19E,23Z)-3,7,11,16,20,24,28-heptamethylnonacosa-3,7,9,11,13,15,17,19,23,27-decaen-1-yl]-2,2-dimethyloxirane

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB008849

> <GENERIC_NAME>
zeta-Carotene epoxide

$$$$