1-dodecanoyl-2-pentadecanoyl-3-heptacosanoyl-sn-glycerol TG(12:0/15:0/27:0)
  Mrv1652306231618122D          

 64 63  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
YMDB15831

> <DATABASE_NAME>
YMDB

> <SMILES>
[H][C@](COC(=O)CCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C57H110O6/c1-4-7-10-13-16-19-21-23-24-25-26-27-28-29-30-31-32-33-34-36-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-18-15-12-9-6-3)63-57(60)51-48-45-42-39-35-22-20-17-14-11-8-5-2/h54H,4-53H2,1-3H3/t54-/m0/s1

> <INCHI_KEY>
OTDPSRWYTWZVHS-XSMLMOGHSA-N

> <FORMULA>
C57H110O6

> <MOLECULAR_WEIGHT>
891.501

> <EXACT_MASS>
890.830241262

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
173

> <JCHEM_AVERAGE_POLARIZABILITY>
122.27196868220933

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-(dodecanoyloxy)-2-(pentadecanoyloxy)propyl heptacosanoate

> <ALOGPS_LOGP>
10.71

> <JCHEM_LOGP>
21.591559674333332

> <ALOGPS_LOGS>
-7.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366662

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
268.8963

> <JCHEM_ROTATABLE_BOND_COUNT>
56

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-(dodecanoyloxy)-2-(pentadecanoyloxy)propyl heptacosanoate

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB15831

> <GENERIC_NAME>
TG(12:0/15:0/27:0)

$$$$