Mrv1652304202020592D          

 60 59  0  0  1  0            999 V2000
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   32.2721  -16.9940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   33.2332  -15.3293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3497  -16.9940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.5220  -18.1040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.0273  -18.1178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   18.9180  -16.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   28.9207  -16.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.6628  -18.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.8062  -18.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.8076  -18.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8076  -19.3415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3726  -15.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0871  -14.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8015  -15.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5160  -14.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.3739  -15.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0884  -14.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8029  -14.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   32.5187  -14.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5187  -14.0917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
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  5 25  1  0  0  0  0
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 60 59  2  0  0  0  0
  4 59  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0010470

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C53H94O6/c1-4-7-10-13-16-19-22-24-26-28-31-33-36-39-42-45-51(54)57-48-50(59-53(56)47-44-41-38-35-30-21-18-15-12-9-6-3)49-58-52(55)46-43-40-37-34-32-29-27-25-23-20-17-14-11-8-5-2/h16-17,19-20,24-27,50H,4-15,18,21-23,28-49H2,1-3H3/b19-16-,20-17-,26-24-,27-25-

> <INCHI_KEY>
JZVVUGYNBNZRQI-ZBTSZJFVSA-N

> <FORMULA>
C53H94O6

> <MOLECULAR_WEIGHT>
827.3099

> <EXACT_MASS>
826.70504074

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
153

> <JCHEM_AVERAGE_POLARIZABILITY>
106.67680311084408

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-2-(tetradecanoyloxy)propyl (9Z,12Z)-octadeca-9,12-dienoate

> <ALOGPS_LOGP>
10.69

> <JCHEM_LOGP>
18.365598387666672

> <ALOGPS_LOGS>
-8.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366707

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
254.95870000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
48

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.78e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-2-(tetradecanoyloxy)propyl (9Z,12Z)-octadeca-9,12-dienoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0010470

> <GENERIC_NAME>
TG(18:2(9Z,12Z)/14:0/18:2(9Z,12Z))[iso3]

$$$$