1.0 2020-03-25 16:28:55 UTC 2020-05-11 19:23:50 UTC BMDB0096979 TG(18:2(9Z,12Z)/18:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z)) 1-Linoleoyl-2-oleoyl-3-docosapentaenoyl-glycerol TAG(18:2/18:1/22:5) TAG(18:2n6/18:1n9/22:5n3) TAG(18:2W6/18:1W9/22:5W3) TAG(58:8) TG(18:2/18:1/22:5) TG(18:2n6/18:1n9/22:5n3) TG(18:2W6/18:1W9/22:5W3) TG(58:8) Tracylglycerol(18:2/18:1/22:5) Tracylglycerol(18:2n6/18:1n9/22:5n3) Tracylglycerol(18:2W6/18:1W9/22:5W3) Tracylglycerol(58:8) Triacylglycerol Triglyceride 1-(9Z,12Z-Octadecadienoyl)-2-(9Z-octadecenoyl)-3-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-glycerol TG(18:2(9Z,12Z)/18:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z)) C61H102O6 931.481 930.767641004 (2S)-2-[(9Z)-octadec-9-enoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate (2S)-2-[(9Z)-octadec-9-enoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate [H][C@](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)(COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/CCCCCCCC InChI=1S/C61H102O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-34-36-39-42-45-48-51-54-60(63)66-57-58(67-61(64)55-52-49-46-43-40-37-33-27-24-21-18-15-12-9-6-3)56-65-59(62)53-50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2/h7,10,16-17,19-20,25-28,30-33,36,39,58H,4-6,8-9,11-15,18,21-24,29,34-35,37-38,40-57H2,1-3H3/b10-7-,19-16-,20-17-,28-25-,31-30-,32-26-,33-27-,39-36-/t58-/m0/s1 BHZWQMNOYPGDNF-NZGDLCEJSA-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 10.60 ALOGPS logs -8.26 ALOGPS logp 20.47 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-2-[(9Z)-octadec-9-enoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate ChemAxon average_mass 931.481 ChemAxon mono_mass 930.767641004 ChemAxon smiles [H][C@](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)(COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/CCCCCCCC ChemAxon formula C61H102O6 ChemAxon inchi InChI=1S/C61H102O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-34-36-39-42-45-48-51-54-60(63)66-57-58(67-61(64)55-52-49-46-43-40-37-33-27-24-21-18-15-12-9-6-3)56-65-59(62)53-50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2/h7,10,16-17,19-20,25-28,30-33,36,39,58H,4-6,8-9,11-15,18,21-24,29,34-35,37-38,40-57H2,1-3H3/b10-7-,19-16-,20-17-,28-25-,31-30-,32-26-,33-27-,39-36-/t58-/m0/s1 ChemAxon inchikey BHZWQMNOYPGDNF-NZGDLCEJSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 296.23 ChemAxon polarizability 119.73 ChemAxon rotatable_bond_count 52 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 571876 Specdb::MsMs 571877 Specdb::MsMs 571878 Specdb::MsMs 925222 Specdb::MsMs 925223 Specdb::MsMs 925224 Specdb::MsMs 2461888 Specdb::MsMs 2461889 Specdb::MsMs 2461890 Specdb::MsMs 2500016 Specdb::MsMs 2500017 Specdb::MsMs 2500018 Specdb::MsMs 2731123 Specdb::MsMs 2731124 Specdb::MsMs 2731125 Specdb::MsMs 2813579 Specdb::MsMs 2813580 Specdb::MsMs 2813581 Specdb::MsMs 2975186 Specdb::MsMs 2975187 Specdb::MsMs 2975188 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 24768253 53480543 FDB027638