1.0 2020-03-07 14:39:29 UTC 2020-04-22 18:42:22 UTC BMDB0090196 BMDB90196 TG(i-18:0/i-17:0/a-25:0)[rac] 1-isooctadecanoyl-2-isoheptadecanoyl-3-anteisopentacosanoyl-glycerol TAG(i-18:0/i-17:0/a-25:0) Triacylglycerol Tracylglycerol(i-18:0/i-17:0/a-25:0) Triglyceride TG(i-18:0/i-17:0/a-25:0)[rac] TAG(60:0) Tracylglycerol(60:0) TG(60:0) TG(i-18:0/i-17:0/a-25:0) (2R)-3-[(16-Methylheptadecanoyl)oxy]-2-[(15-methylhexadecanoyl)oxy]propyl 22-methyltetracosanoic acid C63H122O6 975.663 974.924141648 (2R)-3-[(16-methylheptadecanoyl)oxy]-2-[(15-methylhexadecanoyl)oxy]propyl 22-methyltetracosanoate (2R)-3-[(16-methylheptadecanoyl)oxy]-2-[(15-methylhexadecanoyl)oxy]propyl 22-methyltetracosanoate [H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)(COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC(C)C InChI=1S/C63H122O6/c1-7-59(6)51-45-39-33-27-21-14-12-10-8-9-11-13-15-22-28-34-40-46-52-61(64)67-55-60(69-63(66)54-48-42-36-30-24-18-20-26-32-38-44-50-58(4)5)56-68-62(65)53-47-41-35-29-23-17-16-19-25-31-37-43-49-57(2)3/h57-60H,7-56H2,1-6H3/t59?,60-/m1/s1 WNBLIWGEAVLCLG-UNMIHGIISA-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 10.42 ALOGPS logs -7.96 ALOGPS logp 23.79 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2R)-3-[(16-methylheptadecanoyl)oxy]-2-[(15-methylhexadecanoyl)oxy]propyl 22-methyltetracosanoate ChemAxon average_mass 975.663 ChemAxon mono_mass 974.924141648 ChemAxon smiles [H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)(COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC(C)C ChemAxon formula C63H122O6 ChemAxon inchi InChI=1S/C63H122O6/c1-7-59(6)51-45-39-33-27-21-14-12-10-8-9-11-13-15-22-28-34-40-46-52-61(64)67-55-60(69-63(66)54-48-42-36-30-24-18-20-26-32-38-44-50-58(4)5)56-68-62(65)53-47-41-35-29-23-17-16-19-25-31-37-43-49-57(2)3/h57-60H,7-56H2,1-6H3/t59?,60-/m1/s1 ChemAxon inchikey WNBLIWGEAVLCLG-UNMIHGIISA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 296.35 ChemAxon polarizability 134.09 ChemAxon rotatable_bond_count 59 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 577909 Specdb::MsMs 577910 Specdb::MsMs 577911 Specdb::MsMs 2431177 Specdb::MsMs 2431178 Specdb::MsMs 2431179 Specdb::MsMs 2492351 Specdb::MsMs 2492352 Specdb::MsMs 2492353 Specdb::MsMs 2858717 Specdb::MsMs 2858718 Specdb::MsMs 2858719 Specdb::MsMs 3044200 Specdb::MsMs 3044201 Specdb::MsMs 3044202 Specdb::MsMs 3098794 Specdb::MsMs 3098795 Specdb::MsMs 3098796 FDB080635 74872698 131816895