Mrv0541 05061304492D          

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M  END
> <DATABASE_ID>
FDB000705

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C\C\C=C\CCCCC)OC(=O)CCCCCCC\C=C\C\C=C\CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C57H102O6/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/h16,18-19,21,25,27-28,30,54H,4-15,17,20,22-24,26,29,31-53H2,1-3H3/b19-16+,21-18+,28-25+,30-27+

> <INCHI_KEY>
PJHDLKOEJMDTBE-QEDARVKJSA-N

> <FORMULA>
C57H102O6

> <MOLECULAR_WEIGHT>
883.4162

> <EXACT_MASS>
882.767640996

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
115.50796269262158

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(9E,12E)-octadeca-9,12-dienoyloxy]-3-(octadecanoyloxy)propan-2-yl (9E,12E)-octadeca-9,12-dienoate

> <ALOGPS_LOGP>
10.80

> <JCHEM_LOGP>
20.143873047666673

> <ALOGPS_LOGS>
-8.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366706

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
273.36269999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
52

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.52e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(9E,12E)-octadeca-9,12-dienoyloxy]-3-(octadecanoyloxy)propan-2-yl (9E,12E)-octadeca-9,12-dienoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB000705

> <GENERIC_NAME>
Glycerol 1,2-di-(9Z,12Z-octadecadienoate) 3-octadecanoate

$$$$