1.0 2020-03-26 09:31:32 UTC 2020-04-22 20:03:13 UTC BMDB0106710 TG(18:3(6Z,9Z,12Z)/18:1(9Z)/22:5(4Z,7Z,10Z,13Z,16Z)) 1-(6Z,9Z,12Z-Octadecatrienoyl)-2-(9Z-octadecenoyl)-3-(4Z,7Z,10Z,13Z,16Z-docosapentaenoyl)-glycerol 1-g-Linolenoyl-2-oleoyl-3-osbondoyl-glycerol TAG(18:3/18:1/22:5) TAG(58:9) TG(18:3/18:1/22:5) TG(58:9) Tracylglycerol(18:3/18:1/22:5) Tracylglycerol(58:9) Triacylglycerol Triglyceride TG(18:3(6Z,9Z,12Z)/18:1(9Z)/22:5(4Z,7Z,10Z,13Z,16Z)) C61H100O6 929.465 928.75199094 (2S)-2-[(9Z)-octadec-9-enoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate (2S)-2-[(9Z)-octadec-9-enoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate [H][C@](COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC 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/h16-17,19-20,25-28,30-33,36,38-39,41,45,48,58H,4-15,18,21-24,29,34-35,37,40,42-44,46-47,49-57H2,1-3H3/b19-16-,20-17-,28-25-,31-30-,32-26-,33-27-,39-36-,41-38-,48-45-/t58-/m0/s1 UTPHIQMCTOMGAT-KTKVRSKASA-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 10.44 ALOGPS logs -8.32 ALOGPS logp 20.11 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-2-[(9Z)-octadec-9-enoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate ChemAxon average_mass 929.465 ChemAxon mono_mass 928.75199094 ChemAxon smiles [H][C@](COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC 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/h16-17,19-20,25-28,30-33,36,38-39,41,45,48,58H,4-15,18,21-24,29,34-35,37,40,42-44,46-47,49-57H2,1-3H3/b19-16-,20-17-,28-25-,31-30-,32-26-,33-27-,39-36-,41-38-,48-45-/t58-/m0/s1 ChemAxon inchikey UTPHIQMCTOMGAT-KTKVRSKASA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 297.35 ChemAxon polarizability 117.11 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 610234 Specdb::MsMs 610235 Specdb::MsMs 610236 Specdb::MsMs 940666 Specdb::MsMs 940667 Specdb::MsMs 940668 Specdb::MsMs 2274660 Specdb::MsMs 2274661 Specdb::MsMs 2274662 Specdb::MsMs 2592505 Specdb::MsMs 2592506 Specdb::MsMs 2592507 Specdb::MsMs 2640589 Specdb::MsMs 2640590 Specdb::MsMs 2640591 Specdb::MsMs 3090797 Specdb::MsMs 3090798 Specdb::MsMs 3090799 Specdb::MsMs 3095407 Specdb::MsMs 3095408 Specdb::MsMs 3095409 131763642