1.0 2020-03-25 21:37:44 UTC 2020-04-22 19:17:40 UTC BMDB0099529 TG(18:0/18:3(6Z,9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) TG(18:0/18:3/22:6) Triacylglycerol TG(58:9) 1-stearoyl-2-g-linolenoyl-3-docosahexaenoyl-glycerol Triglyceride Tracylglycerol(18:0/18:3/22:6) TAG(58:9) Tracylglycerol(58:9) TAG(18:0/18:3/22:6) 1-octadecanoyl-2-(6Z,9Z,12Z-octadecatrienoyl)-3-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-glycerol TG(18:0/18:3(6Z,9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) (2S)-2-[(6Z,9Z,12Z)-Octadeca-6,9,12-trienoyloxy]-3-(octadecanoyloxy)propyl (4Z,7Z,10E,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid C61H100O6 929.465 928.75199094 (2S)-2-[(6Z,9Z)-octadeca-6,9,12-trienoyloxy]-3-(octadecanoyloxy)propyl (4Z,7Z,13Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (2S)-2-[(6Z,9Z)-octadeca-6,9,12-trienoyloxy]-3-(octadecanoyloxy)propyl (4Z,7Z,13Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate [H]\C(CC)=C(/[H])CC([H])=C([H])C\C([H])=C(\[H])CC([H])=C([H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCC(=O)OC[C@]([H])(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCC\C([H])=C(\[H])C\C([H])=C(\[H])CC([H])=C([H])CCCCC InChI=1S/C61H100O6/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/h7,10,16,18-19,21,25,27-28,30-31,33,36,39-40,43,45,48,58H,4-6,8-9,11-15,17,20,22-24,26,29,32,34-35,37-38,41-42,44,46-47,49-57H2,1-3H3/b10-7-,19-16-,21-18-,28-25-,31-30+,33-27-,39-36-,43-40-,48-45-/t58-/m0/s1 DEASEYMWKHOPDK-IHBFJGNHSA-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 10.50 ALOGPS logs -8.32 ALOGPS logp 20.11 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-2-[(6Z,9Z)-octadeca-6,9,12-trienoyloxy]-3-(octadecanoyloxy)propyl (4Z,7Z,13Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate ChemAxon average_mass 929.465 ChemAxon mono_mass 928.75199094 ChemAxon smiles [H]\C(CC)=C(/[H])CC([H])=C([H])C\C([H])=C(\[H])CC([H])=C([H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCC(=O)OC[C@]([H])(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCC\C([H])=C(\[H])C\C([H])=C(\[H])CC([H])=C([H])CCCCC ChemAxon formula C61H100O6 ChemAxon inchi InChI=1S/C61H100O6/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/h7,10,16,18-19,21,25,27-28,30-31,33,36,39-40,43,45,48,58H,4-6,8-9,11-15,17,20,22-24,26,29,32,34-35,37-38,41-42,44,46-47,49-57H2,1-3H3/b10-7-,19-16-,21-18-,28-25-,31-30+,33-27-,39-36-,43-40-,48-45-/t58-/m0/s1 ChemAxon inchikey DEASEYMWKHOPDK-IHBFJGNHSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 297.35 ChemAxon polarizability 117.72 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 289495 Specdb::MsMs 289496 Specdb::MsMs 289497 Specdb::MsMs 328918 Specdb::MsMs 328919 Specdb::MsMs 328920 Specdb::MsMs 2500061 Specdb::MsMs 2500062 Specdb::MsMs 2500063 Specdb::MsMs 2677584 Specdb::MsMs 2677585 Specdb::MsMs 2677586 Specdb::MsMs 2752933 Specdb::MsMs 2752934 Specdb::MsMs 2752935 Specdb::MsMs 2951979 Specdb::MsMs 2951980 Specdb::MsMs 2951981 Specdb::MsMs 3083151 Specdb::MsMs 3083152 Specdb::MsMs 3083153 FDB101583 74854322