1.0 2020-03-06 03:49:56 UTC 2020-04-22 17:06:32 UTC BMDB0075071 BMDB75071 TG(8:0/i-17:0/i-12:0) 1-capryloyl-2-isoheptadecanoyl-3-isododecanoyl-glycerol TG(8:0/i-17:0/i-12:0) TG(37:0) Tag(8:0/i-17:0/i-12:0) Tag(37:0) Triacylglycerol(8:0/i-17:0/i-12:0) Triacylglycerol(37:0) Triacylglycerol Triglyceride Tracylglycerol(37:0) Tracylglycerol(8:0/i-17:0/i-12:0) 1-octanoyl-2-isoheptadecanoyl-3-isododecanoyl-glycerol C40H76O6 653.042 652.564190167 (2S)-1-[(10-methylundecanoyl)oxy]-3-(octanoyloxy)propan-2-yl 15-methylhexadecanoate (2S)-1-[(10-methylundecanoyl)oxy]-3-(octanoyloxy)propan-2-yl 15-methylhexadecanoate [H][C@](COC(=O)CCCCCCC)(COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC(C)C InChI=1S/C40H76O6/c1-6-7-8-18-25-30-38(41)44-33-37(34-45-39(42)31-26-21-17-16-20-24-29-36(4)5)46-40(43)32-27-22-15-13-11-9-10-12-14-19-23-28-35(2)3/h35-37H,6-34H2,1-5H3/t37-/m0/s1 XLUHCSQULGVGRH-QNGWXLTQSA-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 9.47 ALOGPS logs -7.76 ALOGPS logp 13.72 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-1-[(10-methylundecanoyl)oxy]-3-(octanoyloxy)propan-2-yl 15-methylhexadecanoate ChemAxon average_mass 653.042 ChemAxon mono_mass 652.564190167 ChemAxon smiles [H][C@](COC(=O)CCCCCCC)(COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC(C)C ChemAxon formula C40H76O6 ChemAxon inchi InChI=1S/C40H76O6/c1-6-7-8-18-25-30-38(41)44-33-37(34-45-39(42)31-26-21-17-16-20-24-29-36(4)5)46-40(43)32-27-22-15-13-11-9-10-12-14-19-23-28-35(2)3/h35-37H,6-34H2,1-5H3/t37-/m0/s1 ChemAxon inchikey XLUHCSQULGVGRH-QNGWXLTQSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 190.57 ChemAxon polarizability 85.15 ChemAxon rotatable_bond_count 37 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 630400 Specdb::MsMs 630401 Specdb::MsMs 630402 Specdb::MsMs 2284876 Specdb::MsMs 2284877 Specdb::MsMs 2284878 Specdb::MsMs 2369379 Specdb::MsMs 2369380 Specdb::MsMs 2369381 Specdb::MsMs 2609159 Specdb::MsMs 2609160 Specdb::MsMs 2609161 Specdb::MsMs 2906706 Specdb::MsMs 2906707 Specdb::MsMs 2906708 Specdb::MsMs 3080556 Specdb::MsMs 3080557 Specdb::MsMs 3080558 131778501 FDB043698