1.0 2020-03-25 16:34:00 UTC 2020-05-11 19:24:39 UTC BMDB0097038 TG(15:0/18:1(9Z)/16:1(9Z)) TG(15:0/18:1(9Z)/16:1(9Z)) Triacylglycerol Tracylglycerol(15:0/18:1/16:1) Triglyceride TAG(49:2) TG(49:2) TAG(15:0/18:1/16:1) 1-pentadecanoyl-2-oleoyl-3-palmitoleoyl-glycerol Tracylglycerol(49:2) 1-pentadecanoyl-2-(9Z-octadecenoyl)-3-(9Z-hexadecenoyl)-glycerol TG(15:0/18:1/16:1) TAG(15:0/18:1n9/16:1n7) TAG(15:0/18:1W9/16:1W7) TG(15:0/18:1n9/16:1n7) TG(15:0/18:1W9/16:1W7) Tracylglycerol(15:0/18:1n9/16:1n7) Tracylglycerol(15:0/18:1W9/16:1W7) C52H96O6 817.334 816.720690811 (2S)-1-[(9Z)-hexadec-9-enoyloxy]-3-(pentadecanoyloxy)propan-2-yl (9Z)-octadec-9-enoate (2S)-1-[(9Z)-hexadec-9-enoyloxy]-3-(pentadecanoyloxy)propan-2-yl (9Z)-octadec-9-enoate [H][C@](COC(=O)CCCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC InChI=1S/C52H96O6/c1-4-7-10-13-16-19-22-25-26-28-31-34-37-40-43-46-52(55)58-49(47-56-50(53)44-41-38-35-32-29-24-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h20,23,25-26,49H,4-19,21-22,24,27-48H2,1-3H3/b23-20-,26-25-/t49-/m0/s1 LPVYEZCNQWNPJQ-OPRAGXQSSA-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 10.69 ALOGPS logs -8.04 ALOGPS logp 18.64 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-1-[(9Z)-hexadec-9-enoyloxy]-3-(pentadecanoyloxy)propan-2-yl (9Z)-octadec-9-enoate ChemAxon average_mass 817.334 ChemAxon mono_mass 816.720690811 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC ChemAxon formula C52H96O6 ChemAxon inchi InChI=1S/C52H96O6/c1-4-7-10-13-16-19-22-25-26-28-31-34-37-40-43-46-52(55)58-49(47-56-50(53)44-41-38-35-32-29-24-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h20,23,25-26,49H,4-19,21-22,24,27-48H2,1-3H3/b23-20-,26-25-/t49-/m0/s1 ChemAxon inchikey LPVYEZCNQWNPJQ-OPRAGXQSSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 248.12 ChemAxon polarizability 107.65 ChemAxon rotatable_bond_count 49 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 637783 Specdb::MsMs 637784 Specdb::MsMs 637785 Specdb::MsMs 951853 Specdb::MsMs 951854 Specdb::MsMs 951855 Specdb::MsMs 2610965 Specdb::MsMs 2610966 Specdb::MsMs 2610967 Specdb::MsMs 2715997 Specdb::MsMs 2715998 Specdb::MsMs 2715999 Specdb::MsMs 2718708 Specdb::MsMs 2718709 Specdb::MsMs 2718710 Specdb::MsMs 2806646 Specdb::MsMs 2806647 Specdb::MsMs 2806648 Specdb::MsMs 2876132 Specdb::MsMs 2876133 Specdb::MsMs 2876134 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 59683997 FDB099095 131750651