1.0 2020-03-25 21:37:27 UTC 2020-04-22 19:17:38 UTC BMDB0099525 TG(18:0/18:3(6Z,9Z,12Z)/18:4(6Z,9Z,12Z,15Z)) 1-Octadecanoyl-2-(6Z,9Z,12Z-octadecatrienoyl)-3-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-glycerol 1-Stearoyl-2-g-linolenoyl-3-stearidonoyl-glycerol TAG(18:0/18:3/18:4) TAG(54:7) TG(18:0/18:3/18:4) TG(54:7) Tracylglycerol(18:0/18:3/18:4) Tracylglycerol(54:7) Triacylglycerol Triglyceride TG(18:0/18:3(6Z,9Z,12Z)/18:4(6Z,9Z,12Z,15Z)) C57H96O6 877.389 876.720690811 (2S)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-3-(octadecanoyloxy)propyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate (2S)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-3-(octadecanoyloxy)propyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate [H][C@](COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC InChI=1S/C57H96O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7,10,16,18-19,21,25,27-28,30,34,36-37,39,54H,4-6,8-9,11-15,17,20,22-24,26,29,31-33,35,38,40-53H2,1-3H3/b10-7-,19-16-,21-18-,28-25-,30-27-,37-34-,39-36-/t54-/m1/s1 KCYUHXOTUWANPU-MJSRJYDASA-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 Lineolic acids and 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 Octadecanoid Organic oxide Organic oxygen compound Organooxygen compound Triacyl-sn-glycerol Tricarboxylic acid or derivatives Aliphatic acyclic compounds logp 10.61 ALOGPS logs -8.20 ALOGPS logp 19.06 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-3-(octadecanoyloxy)propyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate ChemAxon average_mass 877.389 ChemAxon mono_mass 876.720690811 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC ChemAxon formula C57H96O6 ChemAxon inchi InChI=1S/C57H96O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7,10,16,18-19,21,25,27-28,30,34,36-37,39,54H,4-6,8-9,11-15,17,20,22-24,26,29,31-33,35,38,40-53H2,1-3H3/b10-7-,19-16-,21-18-,28-25-,30-27-,37-34-,39-36-/t54-/m1/s1 ChemAxon inchikey KCYUHXOTUWANPU-MJSRJYDASA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 276.71 ChemAxon polarizability 112.53 ChemAxon rotatable_bond_count 49 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 230015 Specdb::MsMs 668812 Specdb::MsMs 668813 Specdb::MsMs 668814 Specdb::MsMs 964078 Specdb::MsMs 964079 Specdb::MsMs 964080 Specdb::MsMs 2265081 Specdb::MsMs 2265082 Specdb::MsMs 2265083 Specdb::MsMs 2441119 Specdb::MsMs 2441120 Specdb::MsMs 2441121 Specdb::MsMs 2524629 Specdb::MsMs 2524630 Specdb::MsMs 2524631 Specdb::MsMs 2663026 Specdb::MsMs 2663027 Specdb::MsMs 2663028 Specdb::MsMs 3008353 Specdb::MsMs 3008354 Specdb::MsMs 3008355 131756126