1-22-methyltricosanoyl-2,3-di22-methyltetracosanoyl-sn-glycerol TG(i-24:0/a-25:0/a-25:0)[rac]
Mrv1652303052006332D
84 83 0 0 1 0 999 V2000
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M END
> <DATABASE_ID>
FDB042959
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC
> <INCHI_IDENTIFIER>
InChI=1S/C77H150O6/c1-7-72(5)64-58-52-46-40-34-28-22-16-10-13-19-25-31-37-43-49-55-61-67-76(79)82-70-74(69-81-75(78)66-60-54-48-42-36-30-24-18-12-9-15-21-27-33-39-45-51-57-63-71(3)4)83-77(80)68-62-56-50-44-38-32-26-20-14-11-17-23-29-35-41-47-53-59-65-73(6)8-2/h71-74H,7-70H2,1-6H3/t72?,73?,74-/m0/s1
> <INCHI_KEY>
OCBSODQNKUCVLU-NFDRFVMRSA-N
> <FORMULA>
C77H150O6
> <MOLECULAR_WEIGHT>
1172.041
> <EXACT_MASS>
1171.14324255
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
233
> <JCHEM_AVERAGE_POLARIZABILITY>
163.91777682103697
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-1-[(22-methyltetracosanoyl)oxy]-3-[(22-methyltricosanoyl)oxy]propan-2-yl 22-methyltetracosanoate
> <ALOGPS_LOGP>
10.27
> <JCHEM_LOGP>
30.010284268333333
> <ALOGPS_LOGS>
-8.00
> <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>
360.7591
> <JCHEM_ROTATABLE_BOND_COUNT>
73
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.16e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-[(22-methyltetracosanoyl)oxy]-3-[(22-methyltricosanoyl)oxy]propan-2-yl 22-methyltetracosanoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB042959
> <GENERIC_NAME>
TG(i-24:0/a-25:0/a-25:0)[rac]
$$$$