Mrv1652303302020062D          

 64 63  0  0  1  0            999 V2000
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    1.9102   -9.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 22 64  1  1  0  0  0
M  END
> <DATABASE_ID>
CDB001139

> <DATABASE_NAME>
CDB

> <SMILES>
[H][C@@](COC(=O)CCCCCCCC=CCCCCCCCC)(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCCCC=CCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C57H102O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16,19,21,24-26,28-29,54H,4-15,17-18,20,22-23,27,30-53H2,1-3H3/t54-/m0/s1

> <INCHI_KEY>
DSCHILLYKXFUMK-XSMLMOGHSA-N

> <FORMULA>
C57H102O6

> <MOLECULAR_WEIGHT>
883.4162

> <EXACT_MASS>
882.767640996

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
165

> <JCHEM_AVERAGE_POLARIZABILITY>
117.08085574013833

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-(octadec-11-enoyloxy)-3-(octadec-9-enoyloxy)propyl octadeca-9,12-dienoate

> <ALOGPS_LOGP>
10.78

> <JCHEM_LOGP>
20.143873047666673

> <ALOGPS_LOGS>
-8.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366706

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
273.3627

> <JCHEM_ROTATABLE_BOND_COUNT>
52

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.40e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(octadec-11-enoyloxy)-3-(octadec-9-enoyloxy)propyl octadeca-9,12-dienoate

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB001139

> <GENERIC_NAME>
TG(18:1(9Z)/18:1(11Z)/18:2(9Z,12Z))[iso6]

$$$$