1-(13Z-docosenoyl)-2-(9Z-octadecenoyl)-3-octadecyl-sn-glycerol TG(22:1(13Z)/18:1(9Z)/o-18:0)
  Mrv1652304062002212D          

 67 66  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
FDB107451

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C61H116O5/c1-4-7-10-13-16-19-22-25-28-30-31-32-34-36-39-42-45-48-51-54-60(62)65-58-59(57-64-56-53-50-47-44-41-38-35-29-26-23-20-17-14-11-8-5-2)66-61(63)55-52-49-46-43-40-37-33-27-24-21-18-15-12-9-6-3/h25,27-28,33,59H,4-24,26,29-32,34-58H2,1-3H3/b28-25-,33-27-/t59-/m1/s1

> <INCHI_KEY>
WAOXSFHCGYXKMU-SGRYFNBKSA-N

> <FORMULA>
C61H116O5

> <MOLECULAR_WEIGHT>
929.594

> <EXACT_MASS>
928.882276835

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
182

> <JCHEM_AVERAGE_POLARIZABILITY>
127.1352853625597

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
10.94

> <JCHEM_LOGP>
23.026786617

> <ALOGPS_LOGS>
-8.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.140450214907895

> <JCHEM_POLAR_SURFACE_AREA>
61.830000000000005

> <JCHEM_REFRACTIVITY>
289.77889999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
58

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.40e-06 g/l

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

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB107451

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

$$$$