1.0 2020-03-26 07:41:14 UTC 2020-04-22 19:54:02 UTC BMDB0105271 TG(22:1(13Z)/15:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 1-(13Z-Docosenoyl)-2-pentadecanoyl-3-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-glycerol 1-Erucoyl-2-pentadecanoyl-3-docosahexaenoyl-glycerol TAG(22:1/15:0/22:6) TAG(59:7) TG(22:1/15:0/22:6) TG(59:7) Tracylglycerol(22:1/15:0/22:6) Tracylglycerol(59:7) Triacylglycerol Triglyceride TG(22:1(13Z)/15:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) C62H106O6 947.524 946.798941133 (2S)-3-[(13Z)-docos-13-enoyloxy]-2-(pentadecanoyloxy)propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (2S)-3-[(13Z)-docos-13-enoyloxy]-2-(pentadecanoyloxy)propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate [H][C@](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCC InChI=1S/C62H106O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-37-40-42-45-48-51-54-60(63)66-57-59(68-62(65)56-53-50-47-44-39-24-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-41-38-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h7,10,16,19,25-28,31,33,37,40,45,48,59H,4-6,8-9,11-15,17-18,20-24,29-30,32,34-36,38-39,41-44,46-47,49-58H2,1-3H3/b10-7-,19-16-,27-25-,28-26-,33-31-,40-37-,48-45-/t59-/m1/s1 HOTWRRIUQUYMLY-PZMRPCLTSA-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 10.85 ALOGPS logs -8.08 ALOGPS logp 21.28 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-3-[(13Z)-docos-13-enoyloxy]-2-(pentadecanoyloxy)propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate ChemAxon average_mass 947.524 ChemAxon mono_mass 946.798941133 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCC ChemAxon formula C62H106O6 ChemAxon inchi InChI=1S/C62H106O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-37-40-42-45-48-51-54-60(63)66-57-59(68-62(65)56-53-50-47-44-39-24-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-41-38-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h7,10,16,19,25-28,31,33,37,40,45,48,59H,4-6,8-9,11-15,17-18,20-24,29-30,32,34-36,38-39,41-44,46-47,49-58H2,1-3H3/b10-7-,19-16-,27-25-,28-26-,33-31-,40-37-,48-45-/t59-/m1/s1 ChemAxon inchikey HOTWRRIUQUYMLY-PZMRPCLTSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 299.72 ChemAxon polarizability 122.79 ChemAxon rotatable_bond_count 54 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 649690 Specdb::MsMs 649691 Specdb::MsMs 649692 Specdb::MsMs 956569 Specdb::MsMs 956570 Specdb::MsMs 956571 Specdb::MsMs 2307501 Specdb::MsMs 2307502 Specdb::MsMs 2307503 Specdb::MsMs 2520116 Specdb::MsMs 2520117 Specdb::MsMs 2520118 Specdb::MsMs 2654600 Specdb::MsMs 2654601 Specdb::MsMs 2654602 Specdb::MsMs 2833941 Specdb::MsMs 2833942 Specdb::MsMs 2833943 Specdb::MsMs 2890306 Specdb::MsMs 2890307 Specdb::MsMs 2890308 131762171