Mrv1652303302019512D          

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M  END
> <DATABASE_ID>
CDB000913

> <DATABASE_NAME>
CDB

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

> <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/h11-14,17-20,24,26,37,40H,3-10,15-16,21-23,25,27-36H2,1-2H3/t37-/m0/s1

> <INCHI_KEY>
ZDBLXLQFRZTIIU-QNGWXLTQSA-N

> <FORMULA>
C39H66O5

> <MOLECULAR_WEIGHT>
614.9383

> <EXACT_MASS>
614.491025222

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
75.88894117591629

> <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-6,9,12-trienoate

> <ALOGPS_LOGP>
9.29

> <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>
14.577784010567555

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9834772737777513

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
191.68590000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.67e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-hydroxy-3-(octadeca-9,12-dienoyloxy)propan-2-yl octadeca-6,9,12-trienoate

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB000913

> <GENERIC_NAME>
DG(18:2(9Z,12Z)/18:3(6Z,9Z,12Z)/0:0)

$$$$