Mrv1652303302019462D          

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M  END
> <DATABASE_ID>
CDB000837

> <DATABASE_NAME>
CDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C61H116O6/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/h27,32,58H,4-26,28-31,33-57H2,1-3H3/t58-/m1/s1

> <INCHI_KEY>
OWZMHFAFGQCCNI-QPUWJJAWSA-N

> <FORMULA>
C61H116O6

> <MOLECULAR_WEIGHT>
945.5701

> <EXACT_MASS>
944.877191444

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
183

> <JCHEM_AVERAGE_POLARIZABILITY>
129.19933620355008

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-(icosanoyloxy)-3-(octadec-9-enoyloxy)propan-2-yl icosanoate

> <ALOGPS_LOGP>
10.71

> <JCHEM_LOGP>
23.007912677666667

> <ALOGPS_LOGS>
-7.93

> <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>
288.41689999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
59

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.12e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-(icosanoyloxy)-3-(octadec-9-enoyloxy)propan-2-yl icosanoate

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB000837

> <GENERIC_NAME>
TG(18:1(9Z)/20:0/20:0)[iso3]

$$$$