Mrv0541 05061305432D          

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M  END
> <DATABASE_ID>
FDB003094

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC)OC(=O)CCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C36H68O6/c1-4-7-10-13-16-19-22-25-28-34(37)40-31-33(42-36(39)30-27-24-21-18-15-12-9-6-3)32-41-35(38)29-26-23-20-17-14-11-8-5-2/h33H,4-32H2,1-3H3

> <INCHI_KEY>
MBXVIRZWSHICAV-UHFFFAOYSA-N

> <FORMULA>
C36H68O6

> <MOLECULAR_WEIGHT>
596.9215

> <EXACT_MASS>
596.501589908

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
78.21031125774545

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-bis(undecanoyloxy)propan-2-yl undecanoate

> <ALOGPS_LOGP>
9.33

> <JCHEM_LOGP>
12.255617709333332

> <ALOGPS_LOGS>
-7.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366662

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
172.27530000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.42e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triundecanoin

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB003094

> <GENERIC_NAME>
Glycerol triundecanoate

$$$$