1.0 2020-03-25 21:26:43 UTC 2020-04-22 19:16:42 UTC BMDB0099377 TG(18:0/16:1(9Z)/20:4(8Z,11Z,14Z,17Z)) 1-Octadecanoyl-2-(9Z-hexadecenoyl)-3-(8Z,11Z,14Z,17Z-eicosapentaenoyl)-glycerol 1-Stearoyl-2-palmitoleoyl-3-eicsoatetraenoyl-glycerol TAG(18:0/16:1/20:4) TAG(54:5) TG(18:0/16:1/20:4) TG(54:5) Tracylglycerol(18:0/16:1/20:4) Tracylglycerol(54:5) Triacylglycerol Triglyceride TG(18:0/16:1(9Z)/20:4(8Z,11Z,14Z,17Z)) C57H100O6 881.421 880.75199094 (2S)-2-[(9Z)-hexadec-9-enoyloxy]-3-(octadecanoyloxy)propyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate (2S)-2-[(9Z)-hexadec-9-enoyloxy]-3-(octadecanoyloxy)propyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate [H][C@](COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/CCCCCC InChI=1S/C57H100O6/c1-4-7-10-13-16-19-22-25-27-28-30-33-35-38-41-44-47-50-56(59)62-53-54(63-57(60)51-48-45-42-39-36-31-24-21-18-15-12-9-6-3)52-61-55(58)49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h7,10,16,19,21,24-25,27,30,33,54H,4-6,8-9,11-15,17-18,20,22-23,26,28-29,31-32,34-53H2,1-3H3/b10-7-,19-16-,24-21-,27-25-,33-30-/t54-/m0/s1 LHXURPBLCDMSQT-GQQFAOFJSA-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 10.79 ALOGPS logs -8.16 ALOGPS logp 19.78 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-2-[(9Z)-hexadec-9-enoyloxy]-3-(octadecanoyloxy)propyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate ChemAxon average_mass 881.421 ChemAxon mono_mass 880.75199094 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/CCCCCC ChemAxon formula C57H100O6 ChemAxon inchi InChI=1S/C57H100O6/c1-4-7-10-13-16-19-22-25-27-28-30-33-35-38-41-44-47-50-56(59)62-53-54(63-57(60)51-48-45-42-39-36-31-24-21-18-15-12-9-6-3)52-61-55(58)49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h7,10,16,19,21,24-25,27,30,33,54H,4-6,8-9,11-15,17-18,20,22-23,26,28-29,31-32,34-53H2,1-3H3/b10-7-,19-16-,24-21-,27-25-,33-30-/t54-/m0/s1 ChemAxon inchikey LHXURPBLCDMSQT-GQQFAOFJSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 274.48 ChemAxon polarizability 115 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 576004 Specdb::MsMs 576005 Specdb::MsMs 576006 Specdb::MsMs 926908 Specdb::MsMs 926909 Specdb::MsMs 926910 Specdb::MsMs 2465526 Specdb::MsMs 2465527 Specdb::MsMs 2465528 Specdb::MsMs 2658784 Specdb::MsMs 2658785 Specdb::MsMs 2658786 Specdb::MsMs 2666650 Specdb::MsMs 2666651 Specdb::MsMs 2666652 Specdb::MsMs 3050441 Specdb::MsMs 3050442 Specdb::MsMs 3050443 Specdb::MsMs 3077280 Specdb::MsMs 3077281 Specdb::MsMs 3077282 131755925