Mrv0541 02241210092D          

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M  END
> <DATABASE_ID>
FDB017954

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCCCC\C=C\CCCCCCCC(=O)OCC(CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N)NC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H54N2O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-32(41)42-25-27(37-26(2)38)23-29(39)28-21-22-31-33(34(28)36)30(40)24-35(3,4)43-31/h12-13,21-22,27H,5-11,14-20,23-25,36H2,1-4H3,(H,37,38)/b13-12+

> <INCHI_KEY>
WJXUBXRBIJRVSJ-OUKQBFOZSA-N

> <FORMULA>
C35H54N2O6

> <MOLECULAR_WEIGHT>
598.8131

> <EXACT_MASS>
598.39818747

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
72.95239218720101

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(5-amino-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl)-2-acetamido-4-oxobutyl (9E)-octadec-9-enoate

> <ALOGPS_LOGP>
7.39

> <JCHEM_LOGP>
7.987101216

> <ALOGPS_LOGS>
-6.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.23549428952445

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.97240158113221

> <JCHEM_PKA_STRONGEST_BASIC>
0.47243933569550556

> <JCHEM_POLAR_SURFACE_AREA>
124.78999999999999

> <JCHEM_REFRACTIVITY>
172.59989999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.66e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(5-amino-2,2-dimethyl-4-oxo-3H-1-benzopyran-6-yl)-2-acetamido-4-oxobutyl (9E)-octadec-9-enoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB017954

> <GENERIC_NAME>
3'-N-Acetyl-4'-O-(9-octadecenoyl)fusarochromanone

$$$$