Mrv1572004261617552D          

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M  END
> <DATABASE_ID>
CHEM039677

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C57H102O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16,19,21,24-26,28-29,54H,4-15,17-18,20,22-23,27,30-53H2,1-3H3/b19-16+,24-21+,28-25+,29-26+/t54-/m0/s1

> <INCHI_KEY>
DSCHILLYKXFUMK-BRJNJVBTSA-N

> <FORMULA>
C57H102O6

> <MOLECULAR_WEIGHT>
883.437

> <EXACT_MASS>
882.767641004

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
165

> <JCHEM_AVERAGE_POLARIZABILITY>
116.604989696775

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(11E)-octadec-11-enoyloxy]-3-[(9E)-octadec-9-enoyloxy]propyl (9E,12E)-octadeca-9,12-dienoate

> <ALOGPS_LOGP>
10.78

> <JCHEM_LOGP>
20.143873047666673

> <ALOGPS_LOGS>
-8.14

> <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>
273.36269999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
52

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.40e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(11E)-octadec-11-enoyloxy]-3-[(9E)-octadec-9-enoyloxy]propyl (9E,12E)-octadeca-9,12-dienoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
TG(18:1(9Z)/18:1(11Z)/18:2(9Z,12Z))[iso6]

$$$$