1.0 2020-03-25 16:32:06 UTC 2020-05-11 19:24:20 UTC BMDB0097016 TG(20:5(5Z,8Z,11Z,14Z,17Z)/18:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z)) 1-Eicosapentaenoyl-2-oleoyl-3-docosapentaenoyl-glycerol TAG(20:5/18:1/22:5) TAG(20:5n3/18:1n9/22:5n3) TAG(20:5W3/18:1W9/22:5W3) TAG(60:11) TG(20:5/18:1/22:5) TG(20:5n3/18:1n9/22:5n3) TG(20:5W3/18:1W9/22:5W3) TG(60:11) Tracylglycerol(20:5/18:1/22:5) Tracylglycerol(20:5n3/18:1n9/22:5n3) Tracylglycerol(20:5W3/18:1W9/22:5W3) Tracylglycerol(60:11) Triacylglycerol Triglyceride 1-(5Z,8Z,11Z,14Z,17Z-Eicosapentaenoyl)-2-(9Z-octadecenoyl)-3-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-glycerol TG(20:5(5Z,8Z,11Z,14Z,17Z)/18:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z)) C63H100O6 953.487 952.75199094 (2R)-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate (2R)-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate [H][C@@](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/CCCCCCCC InChI=1S/C63H100O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-36-38-41-44-47-50-53-56-62(65)68-59-60(69-63(66)57-54-51-48-45-42-39-34-27-24-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-40-37-35-32-29-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25-29,31,33-35,37-38,41,43,46,60H,4-6,9,12-15,18,21-24,30,32,36,39-40,42,44-45,47-59H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,28-25-,29-26-,33-31-,34-27-,37-35-,41-38-,46-43-/t60-/m0/s1 HUAVJWUSPIMCRO-QIYBODIWSA-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 10.04 ALOGPS logs -8.16 ALOGPS logp 20.28 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2R)-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate ChemAxon average_mass 953.487 ChemAxon mono_mass 952.75199094 ChemAxon smiles [H][C@@](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/CCCCCCCC ChemAxon formula C63H100O6 ChemAxon inchi InChI=1S/C63H100O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-36-38-41-44-47-50-53-56-62(65)68-59-60(69-63(66)57-54-51-48-45-42-39-34-27-24-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-40-37-35-32-29-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25-29,31,33-35,37-38,41,43,46,60H,4-6,9,12-15,18,21-24,30,32,36,39-40,42,44-45,47-59H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,28-25-,29-26-,33-31-,34-27-,37-35-,41-38-,46-43-/t60-/m0/s1 ChemAxon inchikey HUAVJWUSPIMCRO-QIYBODIWSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 308.78 ChemAxon polarizability 120 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 598621 Specdb::MsMs 598622 Specdb::MsMs 598623 Specdb::MsMs 935986 Specdb::MsMs 935987 Specdb::MsMs 935988 Specdb::MsMs 2578230 Specdb::MsMs 2578231 Specdb::MsMs 2578232 Specdb::MsMs 2655698 Specdb::MsMs 2655699 Specdb::MsMs 2655700 Specdb::MsMs 2682825 Specdb::MsMs 2682826 Specdb::MsMs 2682827 Specdb::MsMs 3022608 Specdb::MsMs 3022609 Specdb::MsMs 3022610 Specdb::MsMs 3110318 Specdb::MsMs 3110319 Specdb::MsMs 3110320 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 24768287 53480576 FDB027685