1.0 2020-03-26 05:47:12 UTC 2020-04-22 19:45:28 UTC BMDB0103924 TG(18:1(9Z)/18:2(9Z,12Z)/20:4(8Z,11Z,14Z,17Z)) 1-(9Z-Octadecenoyl)-2-(9Z,12Z-octadecadienoyl)-3-(8Z,11Z,14Z,17Z-eicosapentaenoyl)-glycerol 1-Oleoyl-2-linoleoyl-3-eicsoatetraenoyl-glycerol TAG(18:1/18:2/20:4) TAG(56:7) TG(18:1/18:2/20:4) TG(56:7) Tracylglycerol(18:1/18:2/20:4) Tracylglycerol(56:7) Triacylglycerol Triglyceride TG(18:1(9Z)/18:2(9Z,12Z)/20:4(8Z,11Z,14Z,17Z)) C59H100O6 905.443 904.75199094 (2S)-3-[(9Z)-octadec-9-enoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate (2S)-3-[(9Z)-octadec-9-enoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate [H][C@](COC(=O)CCCCCCC\C=C/CCCCCCCC)(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC InChI=1S/C59H100O6/c1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h7,10,16,18-19,21,25-28,30-32,34,56H,4-6,8-9,11-15,17,20,22-24,29,33,35-55H2,1-3H3/b10-7-,19-16-,21-18-,28-25-,30-26-,31-27-,34-32-/t56-/m0/s1 WSZCBVABHNUPSE-POVBMUEJSA-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 10.65 ALOGPS logs -8.18 ALOGPS logp 19.95 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-3-[(9Z)-octadec-9-enoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate ChemAxon average_mass 905.443 ChemAxon mono_mass 904.75199094 ChemAxon smiles [H][C@](COC(=O)CCCCCCC\C=C/CCCCCCCC)(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC ChemAxon formula C59H100O6 ChemAxon inchi InChI=1S/C59H100O6/c1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h7,10,16,18-19,21,25-28,30-32,34,56H,4-6,8-9,11-15,17,20,22-24,29,33,35-55H2,1-3H3/b10-7-,19-16-,21-18-,28-25-,30-26-,31-27-,34-32-/t56-/m0/s1 ChemAxon inchikey WSZCBVABHNUPSE-POVBMUEJSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 285.91 ChemAxon polarizability 116.59 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::CMs 214872 Specdb::MsMs 616330 Specdb::MsMs 616331 Specdb::MsMs 616332 Specdb::MsMs 943093 Specdb::MsMs 943094 Specdb::MsMs 943095 Specdb::MsMs 2379981 Specdb::MsMs 2379982 Specdb::MsMs 2379983 Specdb::MsMs 2458565 Specdb::MsMs 2458566 Specdb::MsMs 2458567 Specdb::MsMs 2832582 Specdb::MsMs 2832583 Specdb::MsMs 2832584 Specdb::MsMs 2850352 Specdb::MsMs 2850353 Specdb::MsMs 2850354 Specdb::MsMs 2910449 Specdb::MsMs 2910450 Specdb::MsMs 2910451 131760773