1.0 2020-03-07 14:38:35 UTC 2020-04-22 18:42:18 UTC BMDB0090187 BMDB90187 TG(18:0/17:0/i-22:0) 1-octadecanoyl-2-margaroyl-3-isodocosanoyl-glycerol 1-stearoyl-2-heptadecanoyl-3-isodocosanoyl-glycerol TAG(18:0/17:0/i-22:0) TG(18:0/17:0/i-22:0) Triacylglycerol Triglyceride Tracylglycerol(18:0/17:0/i-22:0) TG(57:0) TAG(57:0) Tracylglycerol(57:0) (2S)-2-(Heptadecanoyloxy)-3-(octadecanoyloxy)propyl 20-methylhenicosanoic acid C60H116O6 933.582 932.877191455 (2S)-2-(heptadecanoyloxy)-3-(octadecanoyloxy)propyl 20-methylhenicosanoate (2S)-2-(heptadecanoyloxy)-3-(octadecanoyloxy)propyl 20-methylhenicosanoate [H][C@](COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCC InChI=1S/C60H116O6/c1-5-7-9-11-13-15-17-19-23-28-31-35-39-43-47-51-58(61)64-54-57(66-60(63)53-49-45-41-37-33-27-20-18-16-14-12-10-8-6-2)55-65-59(62)52-48-44-40-36-32-29-25-22-21-24-26-30-34-38-42-46-50-56(3)4/h56-57H,5-55H2,1-4H3/t57-/m0/s1 MRCMGNUYEMVJQC-SMWREMLRSA-N belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Organic compounds Lipids and lipid-like molecules Glycerolipids Triradylcglycerols Triacylglycerols Carbonyl compounds Carboxylic acid esters Fatty acid esters Hydrocarbon derivatives Organic oxides Tricarboxylic acids and derivatives Aliphatic acyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Fatty acid ester Fatty acyl Hydrocarbon derivative Organic oxide Organic oxygen compound Organooxygen compound Triacyl-sn-glycerol Tricarboxylic acid or derivatives Aliphatic acyclic compounds logp 10.59 ALOGPS logs -7.92 ALOGPS logp 22.77 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-2-(heptadecanoyloxy)-3-(octadecanoyloxy)propyl 20-methylhenicosanoate ChemAxon average_mass 933.582 ChemAxon mono_mass 932.877191455 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCC ChemAxon formula C60H116O6 ChemAxon inchi InChI=1S/C60H116O6/c1-5-7-9-11-13-15-17-19-23-28-31-35-39-43-47-51-58(61)64-54-57(66-60(63)53-49-45-41-37-33-27-20-18-16-14-12-10-8-6-2)55-65-59(62)52-48-44-40-36-32-29-25-22-21-24-26-30-34-38-42-46-50-56(3)4/h56-57H,5-55H2,1-4H3/t57-/m0/s1 ChemAxon inchikey MRCMGNUYEMVJQC-SMWREMLRSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 282.65 ChemAxon polarizability 128.32 ChemAxon rotatable_bond_count 58 ChemAxon acceptor_count 3 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 0 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 619324 Specdb::MsMs 619325 Specdb::MsMs 619326 Specdb::MsMs 2539688 Specdb::MsMs 2539689 Specdb::MsMs 2539690 Specdb::MsMs 2733315 Specdb::MsMs 2733316 Specdb::MsMs 2733317 Specdb::MsMs 2747686 Specdb::MsMs 2747687 Specdb::MsMs 2747688 Specdb::MsMs 2972595 Specdb::MsMs 2972596 Specdb::MsMs 2972597 Specdb::MsMs 3097093 Specdb::MsMs 3097094 Specdb::MsMs 3097095 FDB080626 74872689 131816886