Mrv1652303302019462D          

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M  END
> <DATABASE_ID>
CDB000843

> <DATABASE_NAME>
CDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C59H108O6/c1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h18,21,26-27,30-31,56H,4-17,19-20,22-25,28-29,32-55H2,1-3H3/t56-/m1/s1

> <INCHI_KEY>
ODTSMODPVGNVHB-LXXIDKMWSA-N

> <FORMULA>
C59H108O6

> <MOLECULAR_WEIGHT>
913.4852

> <EXACT_MASS>
912.814591188

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
173

> <JCHEM_AVERAGE_POLARIZABILITY>
122.00014908990477

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-(octadec-9-enoyloxy)-2-(octadeca-9,12-dienoyloxy)propyl icosanoate

> <ALOGPS_LOGP>
10.82

> <JCHEM_LOGP>
21.394932034333337

> <ALOGPS_LOGS>
-8.15

> <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>
281.4481

> <JCHEM_ROTATABLE_BOND_COUNT>
55

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.51e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-(octadec-9-enoyloxy)-2-(octadeca-9,12-dienoyloxy)propyl icosanoate

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB000843

> <GENERIC_NAME>
TG(18:1(9Z)/18:2(9Z,12Z)/20:0)[iso6]

$$$$