1.0 2020-03-07 11:30:30 UTC 2020-04-22 18:24:23 UTC BMDB0087349 BMDB87349 TG(a-17:0/i-14:0/21:0)[rac] 1-anteisoheptadecanoyl-2-isotetradecanoyl-3-heneicosyloyl-glycerol TG(a-17:0/i-14:0/21:0) TG(52:0) TAG(a-17:0/i-14:0/21:0) Triacylglycerol TAG(52:0) Triglyceride TG(a-17:0/i-14:0/21:0)[rac] Tracylglycerol(52:0) Tracylglycerol(a-17:0/i-14:0/21:0) (2R)-3-[(14-Methylhexadecanoyl)oxy]-2-[(12-methyltridecanoyl)oxy]propyl henicosanoic acid C55H106O6 863.447 862.798941133 (2R)-3-[(14-methylhexadecanoyl)oxy]-2-[(12-methyltridecanoyl)oxy]propyl henicosanoate (2R)-3-[(14-methylhexadecanoyl)oxy]-2-[(12-methyltridecanoyl)oxy]propyl henicosanoate [H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCC(C)C InChI=1S/C55H106O6/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-24-30-35-40-45-53(56)59-48-52(61-55(58)47-42-37-32-27-26-28-33-38-43-50(3)4)49-60-54(57)46-41-36-31-25-22-21-23-29-34-39-44-51(5)7-2/h50-52H,6-49H2,1-5H3/t51?,52-/m1/s1 IBVGBYHVKRCQPP-VMIICISDSA-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 10.51 ALOGPS logs -7.91 ALOGPS logp 20.39 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2R)-3-[(14-methylhexadecanoyl)oxy]-2-[(12-methyltridecanoyl)oxy]propyl henicosanoate ChemAxon average_mass 863.447 ChemAxon mono_mass 862.798941133 ChemAxon smiles [H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCC(C)C ChemAxon formula C55H106O6 ChemAxon inchi InChI=1S/C55H106O6/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-24-30-35-40-45-53(56)59-48-52(61-55(58)47-42-37-32-27-26-28-33-38-43-50(3)4)49-60-54(57)46-41-36-31-25-22-21-23-29-34-39-44-51(5)7-2/h50-52H,6-49H2,1-5H3/t51?,52-/m1/s1 ChemAxon inchikey IBVGBYHVKRCQPP-VMIICISDSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 259.59 ChemAxon polarizability 117.24 ChemAxon rotatable_bond_count 52 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 237655 Specdb::MsMs 605143 Specdb::MsMs 605144 Specdb::MsMs 605145 Specdb::MsMs 2309415 Specdb::MsMs 2309416 Specdb::MsMs 2309417 Specdb::MsMs 2834220 Specdb::MsMs 2834221 Specdb::MsMs 2834222 Specdb::MsMs 2846003 Specdb::MsMs 2846004 Specdb::MsMs 2846005 Specdb::MsMs 2871983 Specdb::MsMs 2871984 Specdb::MsMs 2871985 Specdb::MsMs 3061496 Specdb::MsMs 3061497 Specdb::MsMs 3061498 FDB077789 74869886 131814089