Mrv1652305221920052D          

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M  END
> <DATABASE_ID>
FDB002910

> <DATABASE_NAME>
foodb

> <SMILES>
[H]\C(CCCCCCCC)=C(\[H])CCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C([H])=C(/[H])CCCCCCCC)OC(=O)CCCCCCC\C([H])=C(\[H])CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,54H,4-24,31-53H2,1-3H3/b28-25+,29-26+,30-27-

> <INCHI_KEY>
PHYFQTYBJUILEZ-BSCDBXJPSA-N

> <FORMULA>
C57H104O6

> <MOLECULAR_WEIGHT>
885.4321

> <EXACT_MASS>
884.78329106

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
167

> <JCHEM_AVERAGE_POLARIZABILITY>
118.50728035249892

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(9E)-octadec-9-enoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propyl (9E)-octadec-9-enoate

> <ALOGPS_LOGP>
10.82

> <JCHEM_LOGP>
20.505794704333333

> <ALOGPS_LOGS>
-8.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.5658679853667286

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
272.24609999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
53

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.14e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(9E)-octadec-9-enoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propyl (9E)-octadec-9-enoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB002910

> <GENERIC_NAME>
Glycerol trioleate

$$$$