1.0 2020-03-07 10:39:16 UTC 2020-04-22 18:19:36 UTC BMDB0086587 BMDB86587 TG(17:0/8:0/i-12:0) 1-margaroyl-2-capryloyl-3-isododecanoyl-glycerol 1-heptadecanoyl-2-octanoyl-3-isododecanoyl-glycerol TAG(17:0/8:0/i-12:0) Tracylglycerol(17:0/8:0/i-12:0) Triacylglycerol Tracylglycerol(37:0) Triglyceride TG(37:0) TAG(37:0) TG(17:0/8:0/i-12:0) (2S)-3-[(10-Methylundecanoyl)oxy]-2-(octanoyloxy)propyl heptadecanoic acid C40H76O6 653.042 652.564190167 (2S)-3-[(10-methylundecanoyl)oxy]-2-(octanoyloxy)propyl heptadecanoate (2S)-3-[(10-methylundecanoyl)oxy]-2-(octanoyloxy)propyl heptadecanoate [H][C@](COC(=O)CCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCC InChI=1S/C40H76O6/c1-5-7-9-11-12-13-14-15-16-17-18-19-24-27-31-38(41)44-34-37(46-40(43)33-29-22-10-8-6-2)35-45-39(42)32-28-25-21-20-23-26-30-36(3)4/h36-37H,5-35H2,1-4H3/t37-/m0/s1 RFPKOEQNOUSEDN-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 9.70 ALOGPS logs -7.73 ALOGPS logp 13.88 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-3-[(10-methylundecanoyl)oxy]-2-(octanoyloxy)propyl heptadecanoate ChemAxon average_mass 653.042 ChemAxon mono_mass 652.564190167 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCC ChemAxon formula C40H76O6 ChemAxon inchi InChI=1S/C40H76O6/c1-5-7-9-11-12-13-14-15-16-17-18-19-24-27-31-38(41)44-34-37(46-40(43)33-29-22-10-8-6-2)35-45-39(42)32-28-25-21-20-23-26-30-36(3)4/h36-37H,5-35H2,1-4H3/t37-/m0/s1 ChemAxon inchikey RFPKOEQNOUSEDN-QNGWXLTQSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 190.63 ChemAxon polarizability 85.53 ChemAxon rotatable_bond_count 38 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 605557 Specdb::MsMs 605558 Specdb::MsMs 605559 Specdb::MsMs 2652980 Specdb::MsMs 2652981 Specdb::MsMs 2652982 Specdb::MsMs 2704304 Specdb::MsMs 2704305 Specdb::MsMs 2704306 Specdb::MsMs 2891961 Specdb::MsMs 2891962 Specdb::MsMs 2891963 Specdb::MsMs 3003861 Specdb::MsMs 3003862 Specdb::MsMs 3003863 Specdb::MsMs 3112274 Specdb::MsMs 3112275 Specdb::MsMs 3112276 FDB077028 74869129 131813336