1.0 2020-03-07 10:39:52 UTC 2020-04-22 18:19:39 UTC BMDB0086596 BMDB86596 TG(17:0/8:0/a-13:0)[rac] 1-margaroyl-2-capryloyl-3-anteisotridecanoyl-glycerol 1-heptadecanoyl-2-octanoyl-3-anteisotridecanoyl-glycerol TG(38:0) TAG(17:0/8:0/a-13:0) Triacylglycerol Tracylglycerol(38:0) Tracylglycerol(17:0/8:0/a-13:0) TG(17:0/8:0/a-13:0) TG(17:0/8:0/a-13:0)[rac] Triglyceride TAG(38:0) (2S)-3-[(10-Methyldodecanoyl)oxy]-2-(octanoyloxy)propyl heptadecanoic acid C41H78O6 667.069 666.579840232 (2S)-3-[(10-methyldodecanoyl)oxy]-2-(octanoyloxy)propyl heptadecanoate (2S)-3-[(10-methyldodecanoyl)oxy]-2-(octanoyloxy)propyl heptadecanoate [H][C@](COC(=O)CCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCC InChI=1S/C41H78O6/c1-5-8-10-12-13-14-15-16-17-18-19-20-25-28-32-39(42)45-35-38(47-41(44)34-30-23-11-9-6-2)36-46-40(43)33-29-26-22-21-24-27-31-37(4)7-3/h37-38H,5-36H2,1-4H3/t37?,38-/m0/s1 WOFMIGRRSWFANA-OALPUDEUSA-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 9.89 ALOGPS logs -7.73 ALOGPS logp 14.32 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-3-[(10-methyldodecanoyl)oxy]-2-(octanoyloxy)propyl heptadecanoate ChemAxon average_mass 667.069 ChemAxon mono_mass 666.579840232 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCC ChemAxon formula C41H78O6 ChemAxon inchi InChI=1S/C41H78O6/c1-5-8-10-12-13-14-15-16-17-18-19-20-25-28-32-39(42)45-35-38(47-41(44)34-30-23-11-9-6-2)36-46-40(43)33-29-26-22-21-24-27-31-37(4)7-3/h37-38H,5-36H2,1-4H3/t37?,38-/m0/s1 ChemAxon inchikey WOFMIGRRSWFANA-OALPUDEUSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 195.23 ChemAxon polarizability 87.54 ChemAxon rotatable_bond_count 39 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 645217 Specdb::MsMs 645218 Specdb::MsMs 645219 Specdb::MsMs 2288934 Specdb::MsMs 2288935 Specdb::MsMs 2288936 Specdb::MsMs 2331060 Specdb::MsMs 2331061 Specdb::MsMs 2331062 Specdb::MsMs 2666101 Specdb::MsMs 2666102 Specdb::MsMs 2666103 Specdb::MsMs 2969400 Specdb::MsMs 2969401 Specdb::MsMs 2969402 Specdb::MsMs 3012770 Specdb::MsMs 3012771 Specdb::MsMs 3012772 Specdb::CMs 216740 FDB077037 74869138 131813345