1-(13Z-docosenoyl)-2-(9Z-octadecenoyl)-3-hexadecanoyl-sn-glycerol TG(22:1(13Z)/18:1(9Z)/16:0)
  Mrv1652303302022052D          

 66 65  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
CDB002863

> <DATABASE_NAME>
CDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C59H110O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-32-34-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-36-33-24-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-35-31-26-23-20-17-14-11-8-5-2/h25-27,31,56H,4-24,28-30,32-55H2,1-3H3/b27-25-,31-26-/t56-/m1/s1

> <INCHI_KEY>
DSGUAGSLOJNCIC-IJXIKKLSSA-N

> <FORMULA>
C59H110O6

> <MOLECULAR_WEIGHT>
915.523

> <EXACT_MASS>
914.830241262

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
175

> <JCHEM_AVERAGE_POLARIZABILITY>
123.24346674079138

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl (13Z)-docos-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>
7.96e-06 g/l

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

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB002863

> <GENERIC_NAME>
TG(22:1(13Z)/18:1(9Z)/16:0)

$$$$