1.0 2020-03-07 06:50:51 UTC 2020-04-22 17:57:39 UTC BMDB0083117 BMDB83117 TG(i-15:0/15:0/a-13:0)[rac] 1-isopentadecanoyl-2-pentadecanoyl-3-anteisotridecanoyl-glycerol TG(43:0) Triacylglycerol TAG(i-15:0/15:0/a-13:0) TG(i-15:0/15:0/a-13:0)[rac] Triglyceride Tracylglycerol(i-15:0/15:0/a-13:0) TG(i-15:0/15:0/a-13:0) Tracylglycerol(43:0) TAG(43:0) C46H88O6 737.204 736.658090554 (2S)-1-[(10-methyldodecanoyl)oxy]-3-[(13-methyltetradecanoyl)oxy]propan-2-yl pentadecanoate (2S)-1-[(10-methyldodecanoyl)oxy]-3-[(13-methyltetradecanoyl)oxy]propan-2-yl pentadecanoate [H][C@](COC(=O)CCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCC InChI=1S/C46H88O6/c1-6-8-9-10-11-12-13-14-17-21-28-33-38-46(49)52-43(40-51-45(48)37-32-27-23-22-25-30-35-42(5)7-2)39-50-44(47)36-31-26-20-18-15-16-19-24-29-34-41(3)4/h41-43H,6-40H2,1-5H3/t42?,43-/m0/s1 DTBCMLOZJZDQNN-ZZLFMUNJSA-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 10.02 ALOGPS logs -7.79 ALOGPS logp 16.39 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-1-[(10-methyldodecanoyl)oxy]-3-[(13-methyltetradecanoyl)oxy]propan-2-yl pentadecanoate ChemAxon average_mass 737.204 ChemAxon mono_mass 736.658090554 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCC ChemAxon formula C46H88O6 ChemAxon inchi InChI=1S/C46H88O6/c1-6-8-9-10-11-12-13-14-17-21-28-33-38-46(49)52-43(40-51-45(48)37-32-27-23-22-25-30-35-42(5)7-2)39-50-44(47)36-31-26-20-18-15-16-19-24-29-34-41(3)4/h41-43H,6-40H2,1-5H3/t42?,43-/m0/s1 ChemAxon inchikey DTBCMLOZJZDQNN-ZZLFMUNJSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 218.18 ChemAxon polarizability 97.75 ChemAxon rotatable_bond_count 43 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 217559 Specdb::MsMs 632113 Specdb::MsMs 632114 Specdb::MsMs 632115 Specdb::MsMs 2431861 Specdb::MsMs 2431862 Specdb::MsMs 2431863 Specdb::MsMs 2440465 Specdb::MsMs 2440466 Specdb::MsMs 2440467 Specdb::MsMs 2503136 Specdb::MsMs 2503137 Specdb::MsMs 2503138 Specdb::MsMs 2863206 Specdb::MsMs 2863207 Specdb::MsMs 2863208 Specdb::MsMs 2998238 Specdb::MsMs 2998239 Specdb::MsMs 2998240 FDB073554 74865684 131809882