Mrv1652303302019542D          

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M  END
> <DATABASE_ID>
CDB000962

> <DATABASE_NAME>
CDB

> <SMILES>
[H][C@](CO)(COC(=O)CCCCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCCCC=CCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C45H84O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(48)50-43(41-46)42-49-44(47)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h17-20,43,46H,3-16,21-42H2,1-2H3/t43-/m0/s1

> <INCHI_KEY>
TXSPVVDGQJIPFG-QLKFWGTOSA-N

> <FORMULA>
C45H84O5

> <MOLECULAR_WEIGHT>
705.1455

> <EXACT_MASS>
704.631875798

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
134

> <JCHEM_AVERAGE_POLARIZABILITY>
94.10790060788017

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-(icos-11-enoyloxy)propan-2-yl docos-13-enoate

> <ALOGPS_LOGP>
10.74

> <JCHEM_LOGP>
15.724937118666665

> <ALOGPS_LOGS>
-7.86

> <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>
215.94210000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.72e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-hydroxy-3-(icos-11-enoyloxy)propan-2-yl docos-13-enoate

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB000962

> <GENERIC_NAME>
DG(20:1(11Z)/22:1(13Z)/0:0)

$$$$