1.0 2020-03-25 16:34:29 UTC 2020-05-11 19:24:44 UTC BMDB0097044 TG(15:0/20:0/14:1(9Z)) Tracylglycerol(15:0/20:0/14:1) Triacylglycerol TG(15:0/20:0/14:1) Triglyceride TG(15:0/20:0/14:1(9Z)) TAG(49:1) TG(49:1) Tracylglycerol(49:1) TAG(15:0/20:0/14:1) 1-pentadecanoyl-2-eicosanoyl-3-(9Z-tetradecenoyl)-glycerol 1-pentadecanoyl-2-arachidonyl-3-myristoleoyl-glycerol TAG(15:0/20:0/14:1n5) TAG(15:0/20:0/14:1W5) TG(15:0/20:0/14:1n5) TG(15:0/20:0/14:1W5) Tracylglycerol(15:0/20:0/14:1n5) Tracylglycerol(15:0/20:0/14:1W5) C52H98O6 819.35 818.736340876 (2S)-1-(pentadecanoyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propan-2-yl icosanoate (2S)-1-(pentadecanoyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propan-2-yl icosanoate [H][C@](COC(=O)CCCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/CCCC)OC(=O)CCCCCCCCCCCCCCCCCCC InChI=1S/C52H98O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-31-34-37-40-43-46-52(55)58-49(47-56-50(53)44-41-38-35-32-29-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-23-20-17-14-11-8-5-2/h15,18,49H,4-14,16-17,19-48H2,1-3H3/b18-15-/t49-/m1/s1 OYJCGTSOIVQMIE-FBUBQAPCSA-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 10.67 ALOGPS logs -7.87 ALOGPS logp 19.01 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-1-(pentadecanoyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propan-2-yl icosanoate ChemAxon average_mass 819.35 ChemAxon mono_mass 818.736340876 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/CCCC)OC(=O)CCCCCCCCCCCCCCCCCCC ChemAxon formula C52H98O6 ChemAxon inchi InChI=1S/C52H98O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-31-34-37-40-43-46-52(55)58-49(47-56-50(53)44-41-38-35-32-29-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-23-20-17-14-11-8-5-2/h15,18,49H,4-14,16-17,19-48H2,1-3H3/b18-15-/t49-/m1/s1 ChemAxon inchikey OYJCGTSOIVQMIE-FBUBQAPCSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 247.01 ChemAxon polarizability 110.12 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 686518 Specdb::MsMs 686519 Specdb::MsMs 686520 Specdb::MsMs 971167 Specdb::MsMs 971168 Specdb::MsMs 971169 Specdb::MsMs 2470395 Specdb::MsMs 2470396 Specdb::MsMs 2470397 Specdb::MsMs 2719275 Specdb::MsMs 2719276 Specdb::MsMs 2719277 Specdb::MsMs 2824321 Specdb::MsMs 2824322 Specdb::MsMs 2824323 Specdb::MsMs 2900157 Specdb::MsMs 2900158 Specdb::MsMs 2900159 Specdb::MsMs 2963484 Specdb::MsMs 2963485 Specdb::MsMs 2963486 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 59684003 FDB099101 131750657