Mrv1652303302019512D          

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M  END
> <DATABASE_ID>
CDB000914

> <DATABASE_NAME>
CDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C39H66O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,37,40H,3-5,7,9-10,15-16,21-36H2,1-2H3/t37-/m0/s1

> <INCHI_KEY>
PGXBELQFNRPKBC-QNGWXLTQSA-N

> <FORMULA>
C39H66O5

> <MOLECULAR_WEIGHT>
614.9383

> <EXACT_MASS>
614.491025222

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
76.10557570961309

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-(octadeca-9,12-dienoyloxy)propan-2-yl octadeca-9,12,15-trienoate

> <ALOGPS_LOGP>
9.24

> <JCHEM_LOGP>
11.971760158666665

> <ALOGPS_LOGS>
-7.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784010572557

> <JCHEM_PKA_STRONGEST_BASIC>
-2.983477273775563

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
191.68590000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.66e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-hydroxy-3-(octadeca-9,12-dienoyloxy)propan-2-yl octadeca-9,12,15-trienoate

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB000914

> <GENERIC_NAME>
DG(18:2(9Z,12Z)/18:3(9Z,12Z,15Z)/0:0)

$$$$