Mrv1652303302021402D          

 67 66  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
CDB002493

> <DATABASE_NAME>
CDB

> <SMILES>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCCCC\C=C/CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C61H114O6/c1-4-7-10-13-16-19-22-25-28-30-33-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-35-32-27-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h25,27-28,32,58H,4-24,26,29-31,33-57H2,1-3H3/b28-25-,32-27-/t58-/m1/s1

> <INCHI_KEY>
QEBMDFMPVYJRFG-WLPFSFTESA-N

> <FORMULA>
C61H114O6

> <MOLECULAR_WEIGHT>
943.5543

> <EXACT_MASS>
942.86154138

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
181

> <JCHEM_AVERAGE_POLARIZABILITY>
127.19648316935618

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
10.75

> <JCHEM_LOGP>
22.645991021

> <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>
289.53349999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
58

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.99e-06 g/l

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

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB002493

> <GENERIC_NAME>
TG(20:1(11Z)/20:0/18:1(9Z))

$$$$