1.0 2020-03-07 11:13:02 UTC 2020-04-22 18:22:46 UTC BMDB0087091 BMDB87091 TG(i-17:0/a-13:0/18:0)[rac] 1-isoheptadecanoyl-2-anteisotridecanoyl-3-octadecanoyl-glycerol Tracylglycerol(i-17:0/a-13:0/18:0) Triacylglycerol TG(i-17:0/a-13:0/18:0)[rac] TG(48:0) TG(i-17:0/a-13:0/18:0) Tracylglycerol(48:0) Triglyceride TAG(i-17:0/a-13:0/18:0) 1-isoheptadecanoyl-2-anteisotridecanoyl-3-stearoyl-glycerol TAG(48:0) (2R)-2-[(10-Methyldodecanoyl)oxy]-3-[(15-methylhexadecanoyl)oxy]propyl octadecanoic acid C51H98O6 807.339 806.736340876 (2R)-2-[(10-methyldodecanoyl)oxy]-3-[(15-methylhexadecanoyl)oxy]propyl octadecanoate (2R)-2-[(10-methyldodecanoyl)oxy]-3-[(15-methylhexadecanoyl)oxy]propyl octadecanoate [H][C@@](COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)CC InChI=1S/C51H98O6/c1-6-8-9-10-11-12-13-14-15-16-19-22-25-31-36-41-49(52)55-44-48(57-51(54)43-38-33-28-27-30-35-40-47(5)7-2)45-56-50(53)42-37-32-26-23-20-17-18-21-24-29-34-39-46(3)4/h46-48H,6-45H2,1-5H3/t47?,48-/m1/s1 ICRWOVQARWFUEV-YZMWRMHMSA-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 10.39 ALOGPS logs -7.88 ALOGPS logp 18.61 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2R)-2-[(10-methyldodecanoyl)oxy]-3-[(15-methylhexadecanoyl)oxy]propyl octadecanoate ChemAxon average_mass 807.339 ChemAxon mono_mass 806.736340876 ChemAxon smiles [H][C@@](COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)CC ChemAxon formula C51H98O6 ChemAxon inchi InChI=1S/C51H98O6/c1-6-8-9-10-11-12-13-14-15-16-19-22-25-31-36-41-49(52)55-44-48(57-51(54)43-38-33-28-27-30-35-40-47(5)7-2)45-56-50(53)42-37-32-26-23-20-17-18-21-24-29-34-39-46(3)4/h46-48H,6-45H2,1-5H3/t47?,48-/m1/s1 ChemAxon inchikey ICRWOVQARWFUEV-YZMWRMHMSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 241.19 ChemAxon polarizability 108.62 ChemAxon rotatable_bond_count 48 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 199974 Specdb::MsMs 628579 Specdb::MsMs 628580 Specdb::MsMs 628581 Specdb::MsMs 2489901 Specdb::MsMs 2489902 Specdb::MsMs 2489903 Specdb::MsMs 2810159 Specdb::MsMs 2810160 Specdb::MsMs 2810161 Specdb::MsMs 2825794 Specdb::MsMs 2825795 Specdb::MsMs 2825796 Specdb::MsMs 2856762 Specdb::MsMs 2856763 Specdb::MsMs 2856764 Specdb::MsMs 3045826 Specdb::MsMs 3045827 Specdb::MsMs 3045828 FDB077531 74869630 131813835