Mrv1572004261606342D          

 68 67  0  0  1  0            999 V2000
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   10.0105    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.0131   12.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8736    4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   31.4447    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.7302    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1552    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.0157    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.5842    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.2987    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4421    9.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8723    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.4434    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4421    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5855    6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2999    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM035929

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C57H106O6/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/h21,24-25,27,54H,4-20,22-23,26,28-53H2,1-3H3/b24-21+,27-25+/t54-/m1/s1

> <INCHI_KEY>
MMEBJAFEPYJMGH-HXFKQINSSA-N

> <FORMULA>
C57H106O6

> <MOLECULAR_WEIGHT>
887.469

> <EXACT_MASS>
886.798941133

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
169

> <JCHEM_AVERAGE_POLARIZABILITY>
119.56689563685019

> <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 (11E)-icos-11-enoate

> <ALOGPS_LOGP>
10.74

> <JCHEM_LOGP>
20.867716361000003

> <ALOGPS_LOGS>
-8.07

> <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>
271.12949999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
54

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.52e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-[(9E)-hexadec-9-enoyloxy]-2-(octadecanoyloxy)propyl (11E)-icos-11-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
TG(16:1(9Z)/18:0/20:1(11Z))[iso6]

$$$$