Mrv1652304202020572D          

 62 61  0  0  1  0            999 V2000
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   25.7902  -10.4281    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   25.0402  -11.5381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5455  -11.5519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4361  -10.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.4388  -10.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1533  -10.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1533   -9.1906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   23.6112  -11.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3257  -11.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3257  -12.7756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8907   -8.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6052   -8.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3196   -8.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  2  1  0  0  0  0
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  5 25  1  0  0  0  0
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 62 61  2  0  0  0  0
  4 61  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB112267

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C55H100O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(56)59-50-52(61-55(58)49-46-43-40-37-34-29-24-21-18-15-12-9-6-3)51-60-54(57)48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h19-24,52H,4-18,25-51H2,1-3H3/b22-19-,23-20-,24-21-

> <INCHI_KEY>
BDCYUJLSXCABLJ-BUTYCLJRSA-N

> <FORMULA>
C55H100O6

> <MOLECULAR_WEIGHT>
857.3789

> <EXACT_MASS>
856.751990932

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
161

> <JCHEM_AVERAGE_POLARIZABILITY>
112.82482960960841

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(9Z)-hexadec-9-enoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propyl (11Z)-octadec-11-enoate

> <ALOGPS_LOGP>
10.74

> <JCHEM_LOGP>
19.616657374333336

> <ALOGPS_LOGS>
-8.14

> <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>
263.0441

> <JCHEM_ROTATABLE_BOND_COUNT>
51

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.18e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(9Z)-hexadec-9-enoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propyl (11Z)-octadec-11-enoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB112267

> <GENERIC_NAME>
TG(18:1(11Z)/16:1(9Z)/18:1(11Z))

$$$$