1.0 2020-03-25 16:33:48 UTC 2020-05-11 19:24:37 UTC BMDB0097036 TG(15:0/18:0/18:3(9Z,12Z,15Z)) 1-Pentadecanoyl-2-stearoyl-3-a-linolenoyl-glycerol 1-Pentadecanoyl-2-stearoyl-3-alpha-linolenoyl-glycerol TAG(15:0/18:0/18:3) TAG(15:0/18:0/18:3n3) TAG(15:0/18:0/18:3W3) TAG(51:3) TG(15:0/18:0/18:3) TG(15:0/18:0/18:3n3) TG(15:0/18:0/18:3W3) TG(51:3) Tracylglycerol(15:0/18:0/18:3) Tracylglycerol(15:0/18:0/18:3n3) Tracylglycerol(15:0/18:0/18:3W3) Tracylglycerol(51:3) Triacylglycerol Triglyceride 1-Pentadecanoyl-2-octadecanoyl-3-(9Z,12Z,15Z-octadeatrienoyl)-glycerol TG(15:0/18:0/18:3(9Z,12Z,15Z)) C54H98O6 843.372 842.736340876 (2S)-2-(octadecanoyloxy)-3-(pentadecanoyloxy)propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (2S)-2-(octadecanoyloxy)-3-(pentadecanoyloxy)propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate [H][C@](COC(=O)CCCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCCCCC InChI=1S/C54H98O6/c1-4-7-10-13-16-19-22-25-27-29-32-35-38-41-44-47-53(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)48-45-42-39-36-33-30-28-26-23-20-17-14-11-8-5-2/h7,10,16,19,25,27,51H,4-6,8-9,11-15,17-18,20-24,26,28-50H2,1-3H3/b10-7-,19-16-,27-25-/t51-/m0/s1 QELMLHKKGIZABI-DSCMALIJSA-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 Lineolic acids and 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 Octadecanoid Organic oxide Organic oxygen compound Organooxygen compound Triacyl-sn-glycerol Tricarboxylic acid or derivatives Aliphatic acyclic compounds logp 10.79 ALOGPS logs -8.10 ALOGPS logp 19.17 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-2-(octadecanoyloxy)-3-(pentadecanoyloxy)propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate ChemAxon average_mass 843.372 ChemAxon mono_mass 842.736340876 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCCCCC ChemAxon formula C54H98O6 ChemAxon inchi InChI=1S/C54H98O6/c1-4-7-10-13-16-19-22-25-27-29-32-35-38-41-44-47-53(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)48-45-42-39-36-33-30-28-26-23-20-17-14-11-8-5-2/h7,10,16,19,25,27,51H,4-6,8-9,11-15,17-18,20-24,26,28-50H2,1-3H3/b10-7-,19-16-,27-25-/t51-/m0/s1 ChemAxon inchikey QELMLHKKGIZABI-DSCMALIJSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 258.44 ChemAxon polarizability 112.04 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 571549 Specdb::MsMs 571550 Specdb::MsMs 571551 Specdb::MsMs 925078 Specdb::MsMs 925079 Specdb::MsMs 925080 Specdb::MsMs 2581305 Specdb::MsMs 2581306 Specdb::MsMs 2581307 Specdb::MsMs 2787103 Specdb::MsMs 2787104 Specdb::MsMs 2787105 Specdb::MsMs 3045157 Specdb::MsMs 3045158 Specdb::MsMs 3045159 Specdb::MsMs 3090354 Specdb::MsMs 3090355 Specdb::MsMs 3090356 Specdb::MsMs 3095014 Specdb::MsMs 3095015 Specdb::MsMs 3095016 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 24768318 FDB028390 53481036