1-20-methylheneicosanoyl-2-octanoyl-3-10-methyldodecanoyl-sn-glycerol TG(i-22:0/8:0/a-13:0)[rac]
  Mrv1652303052000092D          

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M  END
> <DATABASE_ID>
BMDB0072011

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C46H88O6/c1-6-8-9-24-33-38-46(49)52-43(40-51-45(48)37-32-28-23-22-26-30-35-42(5)7-2)39-50-44(47)36-31-27-21-19-17-15-13-11-10-12-14-16-18-20-25-29-34-41(3)4/h41-43H,6-40H2,1-5H3/t42?,43-/m0/s1

> <INCHI_KEY>
LEFCLOMDTSHNNJ-ZZLFMUNJSA-N

> <FORMULA>
C46H88O6

> <MOLECULAR_WEIGHT>
737.204

> <EXACT_MASS>
736.658090554

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
140

> <JCHEM_AVERAGE_POLARIZABILITY>
98.0539894582453

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-[(10-methyldodecanoyl)oxy]-2-(octanoyloxy)propyl 20-methylhenicosanoate

> <ALOGPS_LOGP>
10.11

> <JCHEM_LOGP>
16.386205222

> <ALOGPS_LOGS>
-7.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.5658679853666415

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
218.18050000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-[(10-methyldodecanoyl)oxy]-2-(octanoyloxy)propyl 20-methylhenicosanoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0072011

> <GENERIC_NAME>
TG(i-22:0/8:0/a-13:0)[rac]

$$$$