Mrv0541 02251200292D          

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   37.8001   10.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2629   10.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
FDB027579

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C53H100O6/c1-4-7-10-13-16-19-22-24-26-28-31-33-36-39-42-45-51(54)57-48-50(59-53(56)47-44-41-38-35-30-21-18-15-12-9-6-3)49-58-52(55)46-43-40-37-34-32-29-27-25-23-20-17-14-11-8-5-2/h19,22,50H,4-18,20-21,23-49H2,1-3H3/t50-/m0/s1

> <INCHI_KEY>
MITUBFKADCJAMS-DPDRHGIRSA-N

> <FORMULA>
C53H100O6

> <MOLECULAR_WEIGHT>
833.3575

> <EXACT_MASS>
832.751990932

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
113.00926962826112

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-3-(octadecanoyloxy)-2-(tetradecanoyloxy)propyl octadec-11-enoate

> <ALOGPS_LOGP>
10.68

> <JCHEM_LOGP>
19.451363357666665

> <ALOGPS_LOGS>
-7.89

> <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>
251.60890000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
51

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.08e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-(octadecanoyloxy)-2-(tetradecanoyloxy)propyl octadec-11-enoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB027579

> <GENERIC_NAME>
TG(18:0/14:0/18:1(11Z))[iso6]

$$$$