1.0 2020-03-07 09:14:10 UTC 2020-04-22 18:11:31 UTC BMDB0085304 BMDB85304 TG(i-16:0/14:0/i-14:0) 1-isohexadecanoyl-2-tetradecanoyl-3-isotetradecanoyl-glycerol Tracylglycerol(i-16:0/14:0/i-14:0) Triacylglycerol TAG(i-16:0/14:0/i-14:0) TG(i-16:0/14:0/i-14:0) Triglyceride 1-isohexadecanoyl-2-myristoyl-3-isotetradecanoyl-glycerol TG(44:0) TAG(44:0) Tracylglycerol(44:0) (2S)-3-[(12-Methyltridecanoyl)oxy]-2-(tetradecanoyloxy)propyl 14-methylpentadecanoic acid C47H90O6 751.231 750.673740618 (2S)-3-[(12-methyltridecanoyl)oxy]-2-(tetradecanoyloxy)propyl 14-methylpentadecanoate (2S)-3-[(12-methyltridecanoyl)oxy]-2-(tetradecanoyloxy)propyl 14-methylpentadecanoate [H][C@](COC(=O)CCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC InChI=1S/C47H90O6/c1-6-7-8-9-10-11-12-17-24-29-34-39-47(50)53-44(41-52-46(49)38-33-28-23-19-18-21-26-31-36-43(4)5)40-51-45(48)37-32-27-22-16-14-13-15-20-25-30-35-42(2)3/h42-44H,6-41H2,1-5H3/t44-/m0/s1 ROLQBHMXRUIBSE-SJARJILFSA-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 10.03 ALOGPS logs -7.79 ALOGPS logp 16.83 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-3-[(12-methyltridecanoyl)oxy]-2-(tetradecanoyloxy)propyl 14-methylpentadecanoate ChemAxon average_mass 751.231 ChemAxon mono_mass 750.673740618 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC ChemAxon formula C47H90O6 ChemAxon inchi InChI=1S/C47H90O6/c1-6-7-8-9-10-11-12-17-24-29-34-39-47(50)53-44(41-52-46(49)38-33-28-23-19-18-21-26-31-36-43(4)5)40-51-45(48)37-32-27-22-16-14-13-15-20-25-30-35-42(2)3/h42-44H,6-41H2,1-5H3/t44-/m0/s1 ChemAxon inchikey ROLQBHMXRUIBSE-SJARJILFSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 222.78 ChemAxon polarizability 100.04 ChemAxon rotatable_bond_count 44 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 244440 Specdb::MsMs 661468 Specdb::MsMs 661469 Specdb::MsMs 661470 Specdb::MsMs 2473058 Specdb::MsMs 2473059 Specdb::MsMs 2473060 Specdb::MsMs 2488908 Specdb::MsMs 2488909 Specdb::MsMs 2488910 Specdb::MsMs 2540165 Specdb::MsMs 2540166 Specdb::MsMs 2540167 Specdb::MsMs 2746507 Specdb::MsMs 2746508 Specdb::MsMs 2746509 Specdb::MsMs 2867262 Specdb::MsMs 2867263 Specdb::MsMs 2867264 FDB075745 74867855 131812061