Mrv1572004251601532D          

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M  END
> <DATABASE_ID>
CHEM005843

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCC(C)CC(=O)CCC1=CC(OC)=C(O)C=C1.[H]\C(CCCCC)=C(\[H])C(=O)CCC1=CC(OC)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H28O3.C17H24O3/c1-4-5-6-7-14(2)12-16(19)10-8-15-9-11-17(20)18(13-15)21-3;1-3-4-5-6-7-8-15(18)11-9-14-10-12-16(19)17(13-14)20-2/h9,11,13-14,20H,4-8,10,12H2,1-3H3;7-8,10,12-13,19H,3-6,9,11H2,1-2H3/b;8-7+

> <INCHI_KEY>
QCVRFSPGUWEKFC-ILHSMLOTSA-N

> <FORMULA>
C35H52O6

> <MOLECULAR_WEIGHT>
568.795

> <EXACT_MASS>
568.376389394

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
32.148021773253795

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4E)-1-(4-hydroxy-3-methoxyphenyl)dec-4-en-3-one; 1-(4-hydroxy-3-methoxyphenyl)-5-methyldecan-3-one

> <ALOGPS_LOGP>
4.95

> <JCHEM_LOGP>
4.845154367333334

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.945866637773328

> <JCHEM_PKA_STRONGEST_BASIC>
-4.4545534329251115

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
82.68699999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.88e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-hydroxy-3-methoxyphenyl)-5-methyldecan-3-one; shogaol

> <JCHEM_VEBER_RULE>
0

> <NAME>
GINGER, EXTRACT (ZINGIBER OFFICINALE ROSC.)

> <CAS>
84696-15-1

$$$$