1.0 2020-03-25 16:27:24 UTC 2020-05-11 19:23:35 UTC BMDB0096961 TG(18:1(9Z)/18:1(9Z)/22:4(7Z,10Z,13Z,16Z)) 1-Oleoyl-2-oleoyl-3-adrenoyl-glycerol TAG(18:1/18:1/22:4) TAG(18:1n9/18:1n9/22:4n6) TAG(18:1W9/18:1W9/22:4W6) TAG(58:6) TG(18:1/18:1/22:4) TG(18:1n9/18:1n9/22:4n6) TG(18:1W9/18:1W9/22:4W6) TG(58:6) Tracylglycerol(18:1/18:1/22:4) Tracylglycerol(18:1n9/18:1n9/22:4n6) Tracylglycerol(18:1W9/18:1W9/22:4W6) Tracylglycerol(58:6) Triacylglycerol Triglyceride 1-(9Z-Octadecenoyl)-2-(9Z-octadecenoyl)-3-(7Z,10Z,13Z,16Z-docosatetraenoyl)-glycerol TG(18:1(9Z)/18:1(9Z)/22:4(7Z,10Z,13Z,16Z)) C61H106O6 935.513 934.798941133 (2S)-2,3-bis[(9Z)-octadec-9-enoyloxy]propyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate (2S)-2,3-bis[(9Z)-octadec-9-enoyloxy]propyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate [H][C@](COC(=O)CCCCCCC\C=C/CCCCCCCC)(COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC InChI=1S/C61H106O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-34-36-39-42-45-48-51-54-60(63)66-57-58(67-61(64)55-52-49-46-43-40-37-33-27-24-21-18-15-12-9-6-3)56-65-59(62)53-50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2/h16,19,25-28,30-33,36,39,58H,4-15,17-18,20-24,29,34-35,37-38,40-57H2,1-3H3/b19-16-,28-25-,31-30-,32-26-,33-27-,39-36-/t58-/m0/s1 MOALQBYBRKKDEH-APUUGQDFSA-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 10.81 ALOGPS logs -8.09 ALOGPS logp 21.2 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-2,3-bis[(9Z)-octadec-9-enoyloxy]propyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate ChemAxon average_mass 935.513 ChemAxon mono_mass 934.798941133 ChemAxon smiles [H][C@](COC(=O)CCCCCCC\C=C/CCCCCCCC)(COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC ChemAxon formula C61H106O6 ChemAxon inchi InChI=1S/C61H106O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-34-36-39-42-45-48-51-54-60(63)66-57-58(67-61(64)55-52-49-46-43-40-37-33-27-24-21-18-15-12-9-6-3)56-65-59(62)53-50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2/h16,19,25-28,30-33,36,39,58H,4-15,17-18,20-24,29,34-35,37-38,40-57H2,1-3H3/b19-16-,28-25-,31-30-,32-26-,33-27-,39-36-/t58-/m0/s1 ChemAxon inchikey MOALQBYBRKKDEH-APUUGQDFSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 294 ChemAxon polarizability 122.66 ChemAxon rotatable_bond_count 54 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 666934 Specdb::MsMs 666935 Specdb::MsMs 666936 Specdb::MsMs 963328 Specdb::MsMs 963329 Specdb::MsMs 963330 Specdb::MsMs 2271891 Specdb::MsMs 2271892 Specdb::MsMs 2271893 Specdb::MsMs 2275383 Specdb::MsMs 2275384 Specdb::MsMs 2275385 Specdb::MsMs 2516868 Specdb::MsMs 2516869 Specdb::MsMs 2516870 Specdb::MsMs 3017448 Specdb::MsMs 3017449 Specdb::MsMs 3017450 Specdb::MsMs 3093202 Specdb::MsMs 3093203 Specdb::MsMs 3093204 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 7824132 9545182 FDB027618