1.0 2020-03-26 07:40:11 UTC 2020-04-22 19:53:58 UTC BMDB0105259 TG(22:1(13Z)/15:0/18:3(6Z,9Z,12Z)) 1-(13Z-Docosenoyl)-2-pentadecanoyl-3-(6Z,9Z,12Z-octadecatrienoyl)-glycerol 1-Erucoyl-2-pentadecanoyl-3-g-linolenoyl-glycerol TAG(22:1/15:0/18:3) TAG(55:4) TG(22:1/15:0/18:3) TG(55:4) Tracylglycerol(22:1/15:0/18:3) Tracylglycerol(55:4) Triacylglycerol Triglyceride TG(22:1(13Z)/15:0/18:3(6Z,9Z,12Z)) C58H104O6 897.464 896.783291069 (2S)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-2-(pentadecanoyloxy)propyl (13Z)-docos-13-enoate (2S)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-2-(pentadecanoyloxy)propyl (13Z)-docos-13-enoate [H][C@](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)(COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCC InChI=1S/C58H104O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-32-34-37-39-42-45-48-51-57(60)63-54-55(64-58(61)52-49-46-43-40-35-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-36-33-31-26-23-20-17-14-11-8-5-2/h17,20,25-27,31,36,38,55H,4-16,18-19,21-24,28-30,32-35,37,39-54H2,1-3H3/b20-17-,27-25-,31-26-,38-36-/t55-/m1/s1 QHWWDKOXAJWHAQ-YRYPUPAGSA-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 10.84 ALOGPS logs -8.13 ALOGPS logp 20.59 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-2-(pentadecanoyloxy)propyl (13Z)-docos-13-enoate ChemAxon average_mass 897.464 ChemAxon mono_mass 896.783291069 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)(COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCC ChemAxon formula C58H104O6 ChemAxon inchi InChI=1S/C58H104O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-32-34-37-39-42-45-48-51-57(60)63-54-55(64-58(61)52-49-46-43-40-35-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-36-33-31-26-23-20-17-14-11-8-5-2/h17,20,25-27,31,36,38,55H,4-16,18-19,21-24,28-30,32-35,37,39-54H2,1-3H3/b20-17-,27-25-,31-26-,38-36-/t55-/m1/s1 ChemAxon inchikey QHWWDKOXAJWHAQ-YRYPUPAGSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 277.96 ChemAxon polarizability 118.86 ChemAxon rotatable_bond_count 53 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 204796 Specdb::MsMs 642256 Specdb::MsMs 642257 Specdb::MsMs 642258 Specdb::MsMs 953743 Specdb::MsMs 953744 Specdb::MsMs 953745 Specdb::MsMs 2355867 Specdb::MsMs 2355868 Specdb::MsMs 2355869 Specdb::MsMs 2466494 Specdb::MsMs 2466495 Specdb::MsMs 2466496 Specdb::MsMs 2607198 Specdb::MsMs 2607199 Specdb::MsMs 2607200 Specdb::MsMs 2887858 Specdb::MsMs 2887859 Specdb::MsMs 2887860 Specdb::MsMs 3115683 Specdb::MsMs 3115684 Specdb::MsMs 3115685 131762159