1.0 2020-03-07 16:14:53 UTC 2020-04-22 18:51:34 UTC BMDB0091653 BMDB91653 TG(i-19:0/i-16:0/a-13:0)[rac] (2S)-3-[(10-Methyldodecanoyl)oxy]-2-[(14-methylpentadecanoyl)oxy]propyl 17-methyloctadecanoic acid 1-Isononadecanoyl-2-isohexadecanoyl-3-anteisotridecanoyl-glycerol Tracylglycerol(i-19:0/i-16:0/a-13:0) Triacylglycerol TG(I-19:0/i-16:0/a-13:0) TG(48:0) Triglyceride Tracylglycerol(48:0) TAG(i-19:0/i-16:0/a-13:0) TAG(48:0) TG(i-19:0/i-16:0/a-13:0)[rac] C51H98O6 807.339 806.736340876 (2S)-3-[(10-methyldodecanoyl)oxy]-2-[(14-methylpentadecanoyl)oxy]propyl 17-methyloctadecanoate (2S)-3-[(10-methyldodecanoyl)oxy]-2-[(14-methylpentadecanoyl)oxy]propyl 17-methyloctadecanoate [H][C@](COC(=O)CCCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCC(C)C InChI=1S/C51H98O6/c1-7-47(6)39-33-27-23-24-29-35-41-50(53)56-44-48(57-51(54)42-36-30-22-18-14-13-16-20-26-32-38-46(4)5)43-55-49(52)40-34-28-21-17-12-10-8-9-11-15-19-25-31-37-45(2)3/h45-48H,7-44H2,1-6H3/t47?,48-/m0/s1 HNSHPEKBVSTTTI-HOMNMMCZSA-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 10.16 ALOGPS logs -7.91 ALOGPS logp 18.45 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-3-[(10-methyldodecanoyl)oxy]-2-[(14-methylpentadecanoyl)oxy]propyl 17-methyloctadecanoate ChemAxon average_mass 807.339 ChemAxon mono_mass 806.736340876 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCC(C)C ChemAxon formula C51H98O6 ChemAxon inchi InChI=1S/C51H98O6/c1-7-47(6)39-33-27-23-24-29-35-41-50(53)56-44-48(57-51(54)42-36-30-22-18-14-13-16-20-26-32-38-46(4)5)43-55-49(52)40-34-28-21-17-12-10-8-9-11-15-19-25-31-37-45(2)3/h45-48H,7-44H2,1-6H3/t47?,48-/m0/s1 ChemAxon inchikey HNSHPEKBVSTTTI-HOMNMMCZSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 241.13 ChemAxon polarizability 108.15 ChemAxon rotatable_bond_count 47 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 632146 Specdb::MsMs 632147 Specdb::MsMs 632148 Specdb::MsMs 2341050 Specdb::MsMs 2341051 Specdb::MsMs 2341052 Specdb::MsMs 2463321 Specdb::MsMs 2463322 Specdb::MsMs 2463323 Specdb::MsMs 2594260 Specdb::MsMs 2594261 Specdb::MsMs 2594262 Specdb::MsMs 2596423 Specdb::MsMs 2596424 Specdb::MsMs 2596425 Specdb::MsMs 2891127 Specdb::MsMs 2891128 Specdb::MsMs 2891129 74874153 FDB082092 131818252 171501