1.0 2020-03-04 21:41:36 UTC 2020-04-22 16:39:01 UTC BMDB0070729 BMDB70729 TG(a-21:0/18:0/8:0)[rac] 1-anteisoheneicosanoyl-2-stearoyl-3-capryloyl-glycerol TG(a-21:0/18:0/8:0) TG(47:0) Tag(a-21:0/18:0/8:0) Tag(47:0) Triacylglycerol(a-21:0/18:0/8:0) Triacylglycerol(47:0) Triacylglycerol Triglyceride 1-anteisoheneicosanoyl-2-octadecanoyl-3-capryloyl-glycerol 1-anteisoheneicosanoyl-2-stearoyl-3-octanoyl-glycerol Tracylglycerol(a-21:0/18:0/8:0) Tracylglycerol(47:0) TG(a-21:0/18:0/8:0)[rac] C50H96O6 793.312 792.720690811 (2R)-2-(octadecanoyloxy)-3-(octanoyloxy)propyl 18-methylicosanoate (2R)-2-(octadecanoyloxy)-3-(octanoyloxy)propyl 18-methylicosanoate [H][C@@](COC(=O)CCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCC InChI=1S/C50H96O6/c1-5-8-10-12-13-14-15-16-17-22-25-28-31-35-39-43-50(53)56-47(44-54-48(51)41-37-32-11-9-6-2)45-55-49(52)42-38-34-30-27-24-21-19-18-20-23-26-29-33-36-40-46(4)7-3/h46-47H,5-45H2,1-4H3/t46?,47-/m1/s1 KXZNCLLDAQREMO-PRCKHXDNSA-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 10.53 ALOGPS logs -7.85 ALOGPS logp 18.32 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2R)-2-(octadecanoyloxy)-3-(octanoyloxy)propyl 18-methylicosanoate ChemAxon average_mass 793.312 ChemAxon mono_mass 792.720690811 ChemAxon smiles [H][C@@](COC(=O)CCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCC ChemAxon formula C50H96O6 ChemAxon inchi InChI=1S/C50H96O6/c1-5-8-10-12-13-14-15-16-17-22-25-28-31-35-39-43-50(53)56-47(44-54-48(51)41-37-32-11-9-6-2)45-55-49(52)42-38-34-30-27-24-21-19-18-20-23-26-29-33-36-40-46(4)7-3/h46-47H,5-45H2,1-4H3/t46?,47-/m1/s1 ChemAxon inchikey KXZNCLLDAQREMO-PRCKHXDNSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 236.64 ChemAxon polarizability 106.98 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 616534 Specdb::MsMs 616535 Specdb::MsMs 616536 Specdb::MsMs 2359415 Specdb::MsMs 2359416 Specdb::MsMs 2359417 Specdb::MsMs 2361848 Specdb::MsMs 2361849 Specdb::MsMs 2361850 Specdb::MsMs 2578107 Specdb::MsMs 2578108 Specdb::MsMs 2578109 Specdb::MsMs 2601311 Specdb::MsMs 2601312 Specdb::MsMs 2601313 Specdb::MsMs 2997599 Specdb::MsMs 2997600 Specdb::MsMs 2997601 FDB039366 131774816