Mrv0541 02241207442D          

 33 32  0  0  0  0            999 V2000
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    1.4305   -0.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8603   -0.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5754   -1.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2903   -0.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
FDB014756

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCCCC\C=C/CCCCCCCCCCCCCCCCCC(=O)CC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H58O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-31(33)29-30(2)32/h10-11H,3-9,12-29H2,1-2H3/b11-10-

> <INCHI_KEY>
PCUWNQVNMSDXMY-KHPPLWFESA-N

> <FORMULA>
C31H58O2

> <MOLECULAR_WEIGHT>
462.791

> <EXACT_MASS>
462.4436811

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
63.457327502880005

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(22Z)-hentriacont-22-ene-2,4-dione

> <ALOGPS_LOGP>
10.04

> <JCHEM_LOGP>
11.780964592333333

> <ALOGPS_LOGS>
-7.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.060955857244432

> <JCHEM_PKA_STRONGEST_BASIC>
-7.155739597968944

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
146.85850000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.41e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(22Z)-hentriacont-22-ene-2,4-dione

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB014756

> <GENERIC_NAME>
(Z)-22-Hentriacontene-2,4-dione

$$$$