Mrv0541 02251207432D          

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M  END
> <DATABASE_ID>
FDB027563

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C49H92O6/c1-4-7-10-13-16-19-22-24-27-29-32-35-38-41-47(50)53-44-46(55-49(52)43-40-37-34-31-26-21-18-15-12-9-6-3)45-54-48(51)42-39-36-33-30-28-25-23-20-17-14-11-8-5-2/h19,22,46H,4-18,20-21,23-45H2,1-3H3/t46-/m0/s1

> <INCHI_KEY>
VUYXIQLBLBPRDY-DXQCBLCSSA-N

> <FORMULA>
C49H92O6

> <MOLECULAR_WEIGHT>
777.2512

> <EXACT_MASS>
776.689390676

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
104.50681531191245

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-3-(hexadecanoyloxy)-2-(tetradecanoyloxy)propyl hexadec-9-enoate

> <ALOGPS_LOGP>
10.54

> <JCHEM_LOGP>
17.673088697666664

> <ALOGPS_LOGS>
-7.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366684

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
233.2049

> <JCHEM_ROTATABLE_BOND_COUNT>
47

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.15e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-(hexadecanoyloxy)-2-(tetradecanoyloxy)propyl hexadec-9-enoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB027563

> <GENERIC_NAME>
TG(16:0/14:0/16:1(9Z))[iso6]

$$$$