Mrv1572004261606362D          

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M  END
> <DATABASE_ID>
CHEM035949

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-27-28-30-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-31-24-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h17,20-21,24,26,29,54H,4-16,18-19,22-23,25,27-28,30-53H2,1-3H3/b20-17+,24-21+,29-26+/t54-/m1/s1

> <INCHI_KEY>
MSQBYCWSXAUJHK-PRFCJMFLSA-N

> <FORMULA>
C57H104O6

> <MOLECULAR_WEIGHT>
885.453

> <EXACT_MASS>
884.783291069

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
167

> <JCHEM_AVERAGE_POLARIZABILITY>
117.69318600392808

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-[(9E)-hexadec-9-enoyloxy]-2-[(9E,12E)-octadeca-9,12-dienoyloxy]propyl icosanoate

> <ALOGPS_LOGP>
10.83

> <JCHEM_LOGP>
20.505794704333333

> <ALOGPS_LOGS>
-8.13

> <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>
272.24609999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
53

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.63e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-[(9E)-hexadec-9-enoyloxy]-2-[(9E,12E)-octadeca-9,12-dienoyloxy]propyl icosanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
TG(16:1(9Z)/18:2(9Z,12Z)/20:0)[iso6]

$$$$