Mrv1572004261606342D          

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M  END
> <DATABASE_ID>
CHEM035927

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C57H108O6/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/h21,24,54H,4-20,22-23,25-53H2,1-3H3/b24-21+/t54-/m1/s1

> <INCHI_KEY>
UTGDZOIOODXGAH-DQKISZOWSA-N

> <FORMULA>
C57H108O6

> <MOLECULAR_WEIGHT>
889.485

> <EXACT_MASS>
888.814591198

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
171

> <JCHEM_AVERAGE_POLARIZABILITY>
120.6078242026817

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
10.74

> <JCHEM_LOGP>
21.229638017666666

> <ALOGPS_LOGS>
-7.91

> <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>
270.01289999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
55

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

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

$$$$