1.0 2020-03-07 07:46:15 UTC 2020-04-22 18:02:56 UTC BMDB0083950 BMDB83950 TG(15:0/19:0/i-13:0) 1-pentadecanoyl-2-nonadecanoyl-3-isotridecanoyl-glycerol Triacylglycerol Triglyceride TG(47:0) Tracylglycerol(15:0/19:0/i-13:0) TG(15:0/19:0/i-13:0) Tracylglycerol(47:0) TAG(47:0) TAG(15:0/19:0/i-13:0) C50H96O6 793.312 792.720690811 (2S)-1-[(11-methyldodecanoyl)oxy]-3-(pentadecanoyloxy)propan-2-yl nonadecanoate (2S)-1-[(11-methyldodecanoyl)oxy]-3-(pentadecanoyloxy)propan-2-yl nonadecanoate [H][C@](COC(=O)CCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCC InChI=1S/C50H96O6/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-30-35-39-43-50(53)56-47(45-55-49(52)42-38-34-31-27-28-32-36-40-46(3)4)44-54-48(51)41-37-33-29-25-23-18-16-14-12-10-8-6-2/h46-47H,5-45H2,1-4H3/t47-/m0/s1 FIQXYGKAHXNNGN-MFERNQICSA-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 10.41 ALOGPS logs -7.83 ALOGPS logp 18.32 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-1-[(11-methyldodecanoyl)oxy]-3-(pentadecanoyloxy)propan-2-yl nonadecanoate ChemAxon average_mass 793.312 ChemAxon mono_mass 792.720690811 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCC ChemAxon formula C50H96O6 ChemAxon inchi InChI=1S/C50H96O6/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-30-35-39-43-50(53)56-47(45-55-49(52)42-38-34-31-27-28-32-36-40-46(3)4)44-54-48(51)41-37-33-29-25-23-18-16-14-12-10-8-6-2/h46-47H,5-45H2,1-4H3/t47-/m0/s1 ChemAxon inchikey FIQXYGKAHXNNGN-MFERNQICSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 236.64 ChemAxon polarizability 106.93 ChemAxon rotatable_bond_count 48 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 633217 Specdb::MsMs 633218 Specdb::MsMs 633219 Specdb::MsMs 2362991 Specdb::MsMs 2362992 Specdb::MsMs 2362993 Specdb::MsMs 2462464 Specdb::MsMs 2462465 Specdb::MsMs 2462466 Specdb::MsMs 2464407 Specdb::MsMs 2464408 Specdb::MsMs 2464409 Specdb::MsMs 2500451 Specdb::MsMs 2500452 Specdb::MsMs 2500453 Specdb::MsMs 2892623 Specdb::MsMs 2892624 Specdb::MsMs 2892625 Specdb::CMs 212274 FDB074387 74866508 131810714