1.0 2020-03-04 22:58:25 UTC 2020-04-22 16:46:02 UTC BMDB0071831 BMDB71831 TG(i-22:0/i-14:0/12:0) 1-isodocosanoyl-2-isotetradecanoyl-3-lauroyl-glycerol TG(i-22:0/i-14:0/12:0) TG(48:0) Tag(i-22:0/i-14:0/12:0) Tag(48:0) Triacylglycerol(i-22:0/i-14:0/12:0) Triacylglycerol(48:0) Triacylglycerol Triglyceride 1-isodocosanoyl-2-isotetradecanoyl-3-dodecanoyl-glycerol Tracylglycerol(48:0) Tracylglycerol(i-22:0/i-14:0/12:0) C51H98O6 807.339 806.736340876 (2R)-3-(dodecanoyloxy)-2-[(12-methyltridecanoyl)oxy]propyl 20-methylhenicosanoate (2R)-3-(dodecanoyloxy)-2-[(12-methyltridecanoyl)oxy]propyl 20-methylhenicosanoate [H][C@@](COC(=O)CCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)C InChI=1S/C51H98O6/c1-6-7-8-9-10-19-26-31-36-41-49(52)55-44-48(57-51(54)43-38-33-28-23-22-25-30-35-40-47(4)5)45-56-50(53)42-37-32-27-21-18-16-14-12-11-13-15-17-20-24-29-34-39-46(2)3/h46-48H,6-45H2,1-5H3/t48-/m1/s1 RSGYQTTZABGCFA-QSCHNALKSA-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 10.29 ALOGPS logs -7.88 ALOGPS logp 18.61 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2R)-3-(dodecanoyloxy)-2-[(12-methyltridecanoyl)oxy]propyl 20-methylhenicosanoate ChemAxon average_mass 807.339 ChemAxon mono_mass 806.736340876 ChemAxon smiles [H][C@@](COC(=O)CCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)C ChemAxon formula C51H98O6 ChemAxon inchi InChI=1S/C51H98O6/c1-6-7-8-9-10-19-26-31-36-41-49(52)55-44-48(57-51(54)43-38-33-28-23-22-25-30-35-40-47(4)5)45-56-50(53)42-37-32-27-21-18-16-14-12-11-13-15-17-20-24-29-34-39-46(2)3/h46-48H,6-45H2,1-5H3/t48-/m1/s1 ChemAxon inchikey RSGYQTTZABGCFA-QSCHNALKSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 241.19 ChemAxon polarizability 108.76 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 609505 Specdb::MsMs 609506 Specdb::MsMs 609507 Specdb::MsMs 940390 Specdb::MsMs 940391 Specdb::MsMs 940392 Specdb::MsMs 2369879 Specdb::MsMs 2369880 Specdb::MsMs 2369881 Specdb::MsMs 2569247 Specdb::MsMs 2569248 Specdb::MsMs 2569249 Specdb::MsMs 2647776 Specdb::MsMs 2647777 Specdb::MsMs 2647778 Specdb::MsMs 3091442 Specdb::MsMs 3091443 Specdb::MsMs 3091444 Specdb::MsMs 3100561 Specdb::MsMs 3100562 Specdb::MsMs 3100563 131775776 FDB040462