Mrv1652303302021462D          

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M  END
> <DATABASE_ID>
CDB002579

> <DATABASE_NAME>
CDB

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C59H110O6/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/h19,22,27,31,56H,4-18,20-21,23-26,28-30,32-55H2,1-3H3/b22-19-,31-27-/t56-/m1/s1

> <INCHI_KEY>
CXXBJHGZAIHUDC-QHJSDLOISA-N

> <FORMULA>
C59H110O6

> <MOLECULAR_WEIGHT>
915.523

> <EXACT_MASS>
914.830241262

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
175

> <JCHEM_AVERAGE_POLARIZABILITY>
123.6369146124097

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(9Z)-octadec-9-enoyloxy]-3-(octadecanoyloxy)propyl (13Z)-icos-13-enoate

> <ALOGPS_LOGP>
10.75

> <JCHEM_LOGP>
21.756853691000003

> <ALOGPS_LOGS>
-8.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366683

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
280.3315

> <JCHEM_ROTATABLE_BOND_COUNT>
56

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.01e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(9Z)-octadec-9-enoyloxy]-3-(octadecanoyloxy)propyl (13Z)-icos-13-enoate

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB002579

> <GENERIC_NAME>
TG(20:1(13Z)/18:1(9Z)/18:0)

$$$$