Mrv1652304202020572D          

 62 61  0  0  1  0            999 V2000
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   25.4966   -9.1836    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   26.4576   -7.5188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5741   -9.1836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7465  -10.2935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2518  -10.3074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1425   -8.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8570   -9.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.1452   -9.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8597   -8.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.8839   -7.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5984   -7.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.5997   -7.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3142   -7.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0287   -7.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7431   -7.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7431   -6.2813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3150  -10.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8873  -10.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.0320  -11.5311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
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  2  6  1  6  0  0  0
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 10  9  1  0  0  0  0
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  5 25  1  0  0  0  0
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 61 62  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0010437

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C55H102O6/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/h19-20,22-23,52H,4-18,21,24-51H2,1-3H3/b22-19-,23-20-

> <INCHI_KEY>
SFJDWDOXOLBSHJ-IKJQKJQYSA-N

> <FORMULA>
C55H102O6

> <MOLECULAR_WEIGHT>
859.3948

> <EXACT_MASS>
858.767640996

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
163

> <JCHEM_AVERAGE_POLARIZABILITY>
114.90359204355937

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
10.72

> <JCHEM_LOGP>
19.978579031000002

> <ALOGPS_LOGS>
-8.05

> <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>
261.9275

> <JCHEM_ROTATABLE_BOND_COUNT>
52

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.63e-06 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0010437

> <GENERIC_NAME>
TG(18:1(11Z)/16:0/18:1(11Z))[iso3]

$$$$