Mrv1572004261606332D          

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M  END
> <DATABASE_ID>
CHEM035923

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C63H118O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-61(64)67-58-60(69-63(66)57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25,27-28,30,60H,4-24,26,29,31-59H2,1-3H3/b28-25+,30-27+/t60-/m0/s1

> <INCHI_KEY>
QPNVLDQSHXVPMG-SMRSPWEUSA-N

> <FORMULA>
C63H118O6

> <MOLECULAR_WEIGHT>
971.631

> <EXACT_MASS>
970.89284152

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
187

> <JCHEM_AVERAGE_POLARIZABILITY>
132.86864314193406

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-1-[(11E)-icos-11-enoyloxy]-3-(icosanoyloxy)propan-2-yl (11E)-icos-11-enoate

> <ALOGPS_LOGP>
10.74

> <JCHEM_LOGP>
23.535128350999997

> <ALOGPS_LOGS>
-8.08

> <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>
298.7354999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
60

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.16e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-1-[(11E)-icos-11-enoyloxy]-3-(icosanoyloxy)propan-2-yl (11E)-icos-11-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
TG(20:0/20:1(11Z)/20:1(11Z))[iso3]

$$$$