1.0 2020-03-25 16:33:29 UTC 2020-05-11 19:24:34 UTC BMDB0097032 TG(15:0/16:0/20:2(11Z,14Z)) 1-Pentadecanoyl-2-palmitoyl-3-eicosadienoyl-glycerol TAG(15:0/16:0/20:2) TAG(15:0/16:0/20:2n6) TAG(15:0/16:0/20:2W6) TAG(51:2) TG(15:0/16:0/20:2) TG(15:0/16:0/20:2n6) TG(15:0/16:0/20:2W6) TG(51:2) Tracylglycerol(15:0/16:0/20:2) Tracylglycerol(15:0/16:0/20:2n6) Tracylglycerol(15:0/16:0/20:2W6) Tracylglycerol(51:2) Triacylglycerol Triglyceride 1-Pentadecanoyl-2-hexadecanoyl-3-(11Z,14Z-eicosadienoyl)-glycerol C54H100O6 845.388 844.75199094 (2S)-2-(hexadecanoyloxy)-3-(pentadecanoyloxy)propyl (11Z,14Z)-icosa-11,14-dienoate (2S)-2-(hexadecanoyloxy)-3-(pentadecanoyloxy)propyl (11Z,14Z)-icosa-11,14-dienoate [H][C@](COC(=O)CCCCCCCCCCCCCC)(COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCC InChI=1S/C54H100O6/c1-4-7-10-13-16-19-22-25-26-27-28-30-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-31-24-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-29-23-20-17-14-11-8-5-2/h16,19,25-26,51H,4-15,17-18,20-24,27-50H2,1-3H3/b19-16-,26-25-/t51-/m0/s1 VVCOWDFFHRITHU-GYPIRRIZSA-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 10.74 ALOGPS logs -8.06 ALOGPS logp 19.53 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-2-(hexadecanoyloxy)-3-(pentadecanoyloxy)propyl (11Z,14Z)-icosa-11,14-dienoate ChemAxon average_mass 845.388 ChemAxon mono_mass 844.75199094 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCCCCC)(COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCC ChemAxon formula C54H100O6 ChemAxon inchi InChI=1S/C54H100O6/c1-4-7-10-13-16-19-22-25-26-27-28-30-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-31-24-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-29-23-20-17-14-11-8-5-2/h16,19,25-26,51H,4-15,17-18,20-24,27-50H2,1-3H3/b19-16-,26-25-/t51-/m0/s1 ChemAxon inchikey VVCOWDFFHRITHU-GYPIRRIZSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 257.33 ChemAxon polarizability 112.44 ChemAxon rotatable_bond_count 51 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 238992 Specdb::MsMs 676003 Specdb::MsMs 676004 Specdb::MsMs 676005 Specdb::MsMs 936190 Specdb::MsMs 936191 Specdb::MsMs 936192 Specdb::MsMs 2319137 Specdb::MsMs 2319138 Specdb::MsMs 2319139 Specdb::MsMs 2377250 Specdb::MsMs 2377251 Specdb::MsMs 2377252 Specdb::MsMs 2403734 Specdb::MsMs 2403735 Specdb::MsMs 2403736 Specdb::MsMs 2465511 Specdb::MsMs 2465512 Specdb::MsMs 2465513 Specdb::MsMs 2795357 Specdb::MsMs 2795358 Specdb::MsMs 2795359 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 24768314 131750645 FDB028386