Mrv1572004261606352D          

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M  END
> <DATABASE_ID>
CHEM035936

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCCC)=C(\[H])CCCCCCCC(=O)OC[C@]([H])(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C([H])=C(/[H])CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C55H102O6/c1-4-7-10-13-16-19-22-25-26-27-28-31-33-36-39-42-45-48-54(57)60-51-52(61-55(58)49-46-43-40-37-34-30-24-21-18-15-12-9-6-3)50-59-53(56)47-44-41-38-35-32-29-23-20-17-14-11-8-5-2/h20-21,23-24,52H,4-19,22,25-51H2,1-3H3/b23-20+,24-21+/t52-/m1/s1

> <INCHI_KEY>
KKJVTOLWRSMFEP-OTXUAIOGSA-N

> <FORMULA>
C55H102O6

> <MOLECULAR_WEIGHT>
859.415

> <EXACT_MASS>
858.767641004

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
163

> <JCHEM_AVERAGE_POLARIZABILITY>
115.66226608536131

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2,3-bis[(9E)-hexadec-9-enoyloxy]propyl icosanoate

> <ALOGPS_LOGP>
10.74

> <JCHEM_LOGP>
19.978579031000002

> <ALOGPS_LOGS>
-8.05

> <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>
261.92749999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
52

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.62e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-bis[(9E)-hexadec-9-enoyloxy]propyl icosanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
TG(16:1(9Z)/16:1(9Z)/20:0)[iso3]

$$$$