Mrv1652304052013082D          

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M  END
> <DATABASE_ID>
BMDB0099256

> <DATABASE_NAME>
bmdb

> <SMILES>
[H]\C(CCCC)=C(/[H])CCCCCCCC(=O)OC[C@]([H])(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C53H100O6/c1-4-7-10-13-16-19-22-24-26-28-31-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-30-21-18-15-12-9-6-3)59-53(56)47-44-41-38-35-32-29-27-25-23-20-17-14-11-8-5-2/h15,18,50H,4-14,16-17,19-49H2,1-3H3/b18-15-/t50-/m1/s1

> <INCHI_KEY>
BUBDIXSZFBSPDV-GBDWEMPCSA-N

> <FORMULA>
C53H100O6

> <MOLECULAR_WEIGHT>
833.377

> <EXACT_MASS>
832.75199094

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
159

> <JCHEM_AVERAGE_POLARIZABILITY>
111.91681177644598

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-(octadecanoyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propan-2-yl octadecanoate

> <ALOGPS_LOGP>
10.68

> <JCHEM_LOGP>
19.451363357666665

> <ALOGPS_LOGS>
-7.88

> <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>
251.60890000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
51

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-(octadecanoyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propan-2-yl octadecanoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0099256

> <GENERIC_NAME>
TG(18:0/18:0/14:1(9Z))

$$$$