1.0 2016-10-03 18:07:57 UTC 2020-05-11 19:11:39 UTC BMDB0010497 BMDB10497 TG(18:3(9Z,12Z,15Z)/14:0/18:3(9Z,12Z,15Z))[iso3] Triacylglycerol Tracylglycerol(18:3/14:0/18:3) Triglyceride TG(50:6) TAG(50:6) TG(18:3/14:0/18:3) 1-a-Linolenoyl-2-myristoyl-3-a-linolenoyl-glycerol TAG(18:3/14:0/18:3) 1-(9Z,12Z,15Z-Octadeatrienoyl)-2-tetradecanoyl-3-(9Z,12Z,15Z-octadeatrienoyl)-glycerol Tracylglycerol(50:6) TG(18:3(9Z,12Z,15Z)/14:0/18:3(9Z,12Z,15Z)) C53H90O6 823.2781 822.673740612 3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-2-(tetradecanoyloxy)propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate 3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-2-(tetradecanoyloxy)propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate [H]C(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCC InChI=1S/C53H90O6/c1-4-7-10-13-16-19-22-24-26-28-31-33-36-39-42-45-51(54)57-48-50(59-53(56)47-44-41-38-35-30-21-18-15-12-9-6-3)49-58-52(55)46-43-40-37-34-32-29-27-25-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,24-27,50H,4-6,9,12-15,18,21-23,28-49H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,26-24-,27-25- ODGFVMFYWXNDET-WGRVICHUSA-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 Lineolic acids and 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 Octadecanoid Organic oxide Organic oxygen compound Organooxygen compound Triacyl-sn-glycerol Tricarboxylic acid or derivatives Aliphatic acyclic compounds Solid logp 10.46 ALOGPS logs -8.09 ALOGPS logp 17.64 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac 3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-2-(tetradecanoyloxy)propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate ChemAxon average_mass 823.2781 ChemAxon mono_mass 822.673740612 ChemAxon smiles [H]C(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCC ChemAxon formula C53H90O6 ChemAxon inchi InChI=1S/C53H90O6/c1-4-7-10-13-16-19-22-24-26-28-31-33-36-39-42-45-51(54)57-48-50(59-53(56)47-44-41-38-35-30-21-18-15-12-9-6-3)49-58-52(55)46-43-40-37-34-32-29-27-25-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,24-27,50H,4-6,9,12-15,18,21-23,28-49H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,26-24-,27-25- ChemAxon inchikey ODGFVMFYWXNDET-WGRVICHUSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 257.19 ChemAxon polarizability 105.23 ChemAxon rotatable_bond_count 46 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 660253 Specdb::MsMs 660254 Specdb::MsMs 660255 Specdb::MsMs 2390233 Specdb::MsMs 2390234 Specdb::MsMs 2390235 Specdb::MsMs 2575884 Specdb::MsMs 2575885 Specdb::MsMs 2575886 Specdb::MsMs 2624000 Specdb::MsMs 2624001 Specdb::MsMs 2624002 Specdb::MsMs 2731111 Specdb::MsMs 2731112 Specdb::MsMs 2731113 Specdb::MsMs 2909363 Specdb::MsMs 2909364 Specdb::MsMs 2909365 All Tissues Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 53480546