1-(9Z,12Z,15Z-octadecatrienoyl)-2-docosanoyl-3-octadecyl-sn-glycerol TG(18:3(9Z,12Z,15Z)/22:0/o-18:0)
  Mrv1652304062010552D          

 67 66  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
BMDB0108873

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C61H114O5/c1-4-7-10-13-16-19-22-25-28-30-31-32-34-37-40-43-46-49-52-55-61(63)66-59(57-64-56-53-50-47-44-41-38-35-29-26-23-20-17-14-11-8-5-2)58-65-60(62)54-51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3/h9,12,18,21,27,33,59H,4-8,10-11,13-17,19-20,22-26,28-32,34-58H2,1-3H3/b12-9-,21-18-,33-27-/t59-/m1/s1

> <INCHI_KEY>
HBROMTOKCOWBCF-HAPINPQDSA-N

> <FORMULA>
C61H114O5

> <MOLECULAR_WEIGHT>
927.578

> <EXACT_MASS>
926.866626771

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
180

> <JCHEM_AVERAGE_POLARIZABILITY>
126.9118787377101

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-1-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-3-(octadecyloxy)propan-2-yl docosanoate

> <ALOGPS_LOGP>
11.01

> <JCHEM_LOGP>
22.664864960333333

> <ALOGPS_LOGS>
-8.13

> <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>
290.89549999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
57

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.89e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-1-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-3-(octadecyloxy)propan-2-yl docosanoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0108873

> <GENERIC_NAME>
TG(18:3(9Z,12Z,15Z)/22:0/O-18:0)

$$$$