1.0 2020-03-07 06:43:07 UTC 2020-04-22 17:56:54 UTC BMDB0082998 BMDB82998 TG(i-15:0/14:0/17:0) 1-isopentadecanoyl-2-tetradecanoyl-3-margaroyl-glycerol TG(46:0) 1-isopentadecanoyl-2-myristoyl-3-heptadecanoyl-glycerol TG(i-15:0/14:0/17:0) Triacylglycerol TAG(i-15:0/14:0/17:0) TAG(46:0) Triglyceride Tracylglycerol(46:0) Tracylglycerol(i-15:0/14:0/17:0) C49H94O6 779.285 778.705040747 (2R)-3-[(13-methyltetradecanoyl)oxy]-2-(tetradecanoyloxy)propyl heptadecanoate (2R)-3-[(13-methyltetradecanoyl)oxy]-2-(tetradecanoyloxy)propyl heptadecanoate [H][C@@](COC(=O)CCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC InChI=1S/C49H94O6/c1-5-7-9-11-13-15-17-18-19-21-24-28-32-36-40-47(50)53-43-46(55-49(52)42-38-34-30-25-20-16-14-12-10-8-6-2)44-54-48(51)41-37-33-29-26-22-23-27-31-35-39-45(3)4/h45-46H,5-44H2,1-4H3/t46-/m1/s1 XQTUOZDRBLSMIB-YACUFSJGSA-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 10.35 ALOGPS logs -7.81 ALOGPS logp 17.88 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2R)-3-[(13-methyltetradecanoyl)oxy]-2-(tetradecanoyloxy)propyl heptadecanoate ChemAxon average_mass 779.285 ChemAxon mono_mass 778.705040747 ChemAxon smiles [H][C@@](COC(=O)CCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC ChemAxon formula C49H94O6 ChemAxon inchi InChI=1S/C49H94O6/c1-5-7-9-11-13-15-17-18-19-21-24-28-32-36-40-47(50)53-43-46(55-49(52)42-38-34-30-25-20-16-14-12-10-8-6-2)44-54-48(51)41-37-33-29-26-22-23-27-31-35-39-45(3)4/h45-46H,5-44H2,1-4H3/t46-/m1/s1 ChemAxon inchikey XQTUOZDRBLSMIB-YACUFSJGSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 232.04 ChemAxon polarizability 104.63 ChemAxon rotatable_bond_count 47 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::CMs 219093 Specdb::MsMs 640408 Specdb::MsMs 640409 Specdb::MsMs 640410 Specdb::MsMs 2264398 Specdb::MsMs 2264399 Specdb::MsMs 2264400 Specdb::MsMs 2370896 Specdb::MsMs 2370897 Specdb::MsMs 2370898 Specdb::MsMs 2658730 Specdb::MsMs 2658731 Specdb::MsMs 2658732 Specdb::MsMs 3062587 Specdb::MsMs 3062588 Specdb::MsMs 3062589 Specdb::MsMs 3075069 Specdb::MsMs 3075070 Specdb::MsMs 3075071 FDB073395 74865565 131809764