1.0 2020-03-25 16:33:55 UTC 2020-05-11 19:24:38 UTC BMDB0097037 TG(15:0/18:1(9Z)/16:0) 1-Pentadecanoyl-2-oleoyl-3-palmitoyl-glycerol TAG(15:0/18:1/16:0) TAG(15:0/18:1n9/16:0) TAG(15:0/18:1W9/16:0) TAG(49:1) TG(15:0/18:1/16:0) TG(15:0/18:1n9/16:0) TG(15:0/18:1W9/16:0) TG(49:1) Tracylglycerol(15:0/18:1/16:0) Tracylglycerol(15:0/18:1n9/16:0) Tracylglycerol(15:0/18:1W9/16:0) Tracylglycerol(49:1) Triacylglycerol Triglyceride 1-Pentadecanoyl-2-(9Z-octadecenoyl)-3-hexadecanoyl-glycerol TG(15:0/18:1(9Z)/16:0) C52H98O6 819.35 818.736340876 (2S)-1-(hexadecanoyloxy)-3-(pentadecanoyloxy)propan-2-yl (9Z)-octadec-9-enoate (2S)-1-(hexadecanoyloxy)-3-(pentadecanoyloxy)propan-2-yl (9Z)-octadec-9-enoate [H][C@](COC(=O)CCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC InChI=1S/C52H98O6/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/h25-26,49H,4-24,27-48H2,1-3H3/b26-25-/t49-/m0/s1 BSQPTNJXCHRJSC-PVPKLLLRSA-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 10.65 ALOGPS logs -7.87 ALOGPS logp 19.01 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-1-(hexadecanoyloxy)-3-(pentadecanoyloxy)propan-2-yl (9Z)-octadec-9-enoate ChemAxon average_mass 819.35 ChemAxon mono_mass 818.736340876 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC ChemAxon formula C52H98O6 ChemAxon inchi InChI=1S/C52H98O6/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/h25-26,49H,4-24,27-48H2,1-3H3/b26-25-/t49-/m0/s1 ChemAxon inchikey BSQPTNJXCHRJSC-PVPKLLLRSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 247.01 ChemAxon polarizability 109.89 ChemAxon rotatable_bond_count 50 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 602026 Specdb::MsMs 602027 Specdb::MsMs 602028 Specdb::MsMs 937315 Specdb::MsMs 937316 Specdb::MsMs 937317 Specdb::MsMs 2334004 Specdb::MsMs 2334005 Specdb::MsMs 2334006 Specdb::MsMs 2381792 Specdb::MsMs 2381793 Specdb::MsMs 2381794 Specdb::MsMs 2547916 Specdb::MsMs 2547917 Specdb::MsMs 2547918 Specdb::MsMs 2581017 Specdb::MsMs 2581018 Specdb::MsMs 2581019 Specdb::MsMs 2970162 Specdb::MsMs 2970163 Specdb::MsMs 2970164 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 24768319 53481037 FDB028391