1.0 2020-03-25 16:28:10 UTC 2020-05-11 19:23:42 UTC BMDB0096970 TG(18:2(9Z,12Z)/18:0/18:3(9Z,12Z,15Z)) 1-Linoleoyl-2-stearoyl-3-a-linolenoyl-glycerol 1-Linoleoyl-2-stearoyl-3-alpha-linolenoyl-glycerol TAG(18:2/18:0/18:3) TAG(18:2n6/18:0/18:3n3) TAG(18:2W6/18:0/18:3W3) TAG(54:5) TG(18:2/18:0/18:3) TG(18:2n6/18:0/18:3n3) TG(18:2W6/18:0/18:3W3) TG(54:5) Tracylglycerol(18:2/18:0/18:3) Tracylglycerol(18:2n6/18:0/18:3n3) Tracylglycerol(18:2W6/18:0/18:3W3) Tracylglycerol(54:5) Triacylglycerol Triglyceride 1-(9Z,12Z-Octadecadienoyl)-2-octadecanoyl-3-(9Z,12Z,15Z-octadeatrienoyl)-glycerol TG(18:2(9Z,12Z)/18:0/18:3(9Z,12Z,15Z)) C57H100O6 881.421 880.75199094 (2S)-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-2-(octadecanoyloxy)propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (2S)-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-2-(octadecanoyloxy)propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate [H][C@](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCCCCC InChI=1S/C57H100O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7,10,16-17,19-20,25-26,28-29,54H,4-6,8-9,11-15,18,21-24,27,30-53H2,1-3H3/b10-7-,19-16-,20-17-,28-25-,29-26-/t54-/m1/s1 RRAQCLWYZXSZBE-WGGYTBCTSA-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 10.78 ALOGPS logs -8.15 ALOGPS logp 19.78 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-2-(octadecanoyloxy)propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate ChemAxon average_mass 881.421 ChemAxon mono_mass 880.75199094 ChemAxon smiles [H][C@](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCCCCC ChemAxon formula C57H100O6 ChemAxon inchi InChI=1S/C57H100O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7,10,16-17,19-20,25-26,28-29,54H,4-6,8-9,11-15,18,21-24,27,30-53H2,1-3H3/b10-7-,19-16-,20-17-,28-25-,29-26-/t54-/m1/s1 ChemAxon inchikey RRAQCLWYZXSZBE-WGGYTBCTSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 274.48 ChemAxon polarizability 115.53 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::MsMs 597637 Specdb::MsMs 597638 Specdb::MsMs 597639 Specdb::MsMs 935602 Specdb::MsMs 935603 Specdb::MsMs 935604 Specdb::MsMs 2397867 Specdb::MsMs 2397868 Specdb::MsMs 2397869 Specdb::MsMs 2748706 Specdb::MsMs 2748707 Specdb::MsMs 2748708 Specdb::MsMs 2844581 Specdb::MsMs 2844582 Specdb::MsMs 2844583 Specdb::MsMs 2860585 Specdb::MsMs 2860586 Specdb::MsMs 2860587 Specdb::MsMs 2933070 Specdb::MsMs 2933071 Specdb::MsMs 2933072 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 24768243 53480533 FDB027628