1.0 2020-03-26 12:27:05 UTC 2020-04-22 20:17:35 UTC BMDB0108977 TG(18:3(9Z,12Z,15Z)/18:3(9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)) 1-(9Z,12Z,15Z-Octadeatrienoyl)-2-(9Z,12Z,15Z-octadeatrienoyl)-3-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-glycerol 1-a-Linolenoyl-2-a-linolenoyl-3-stearidonoyl-glycerol TAG(18:3/18:3/18:4) TAG(54:10) TG(18:3/18:3/18:4) TG(54:10) Tracylglycerol(18:3/18:3/18:4) Tracylglycerol(54:10) Triacylglycerol Triglyceride TG(18:3(9Z,12Z,15Z)/18:3(9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)) C57H90O6 871.341 870.673740618 (2S)-2,3-bis[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate (2S)-2,3-bis[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate [H][C@](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)(COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC InChI=1S/C57H90O6/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/h7-12,16-21,25-30,34,37,54H,4-6,13-15,22-24,31-33,35-36,38-53H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,37-34-/t54-/m1/s1 MRPONKNNMCXCEK-JGDOBMKJSA-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 9.61 ALOGPS logs -8.10 ALOGPS logp 17.97 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-2,3-bis[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate ChemAxon average_mass 871.341 ChemAxon mono_mass 870.673740618 ChemAxon smiles [H][C@](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)(COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC ChemAxon formula C57H90O6 ChemAxon inchi InChI=1S/C57H90O6/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/h7-12,16-21,25-30,34,37,54H,4-6,13-15,22-24,31-33,35-36,38-53H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,37-34-/t54-/m1/s1 ChemAxon inchikey MRPONKNNMCXCEK-JGDOBMKJSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 280.06 ChemAxon polarizability 109.39 ChemAxon rotatable_bond_count 46 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 216679 Specdb::MsMs 579022 Specdb::MsMs 579023 Specdb::MsMs 579024 Specdb::MsMs 928072 Specdb::MsMs 928073 Specdb::MsMs 928074 Specdb::MsMs 2423195 Specdb::MsMs 2423196 Specdb::MsMs 2423197 Specdb::MsMs 2468608 Specdb::MsMs 2468609 Specdb::MsMs 2468610 Specdb::MsMs 2515183 Specdb::MsMs 2515184 Specdb::MsMs 2515185 Specdb::MsMs 2767190 Specdb::MsMs 2767191 Specdb::MsMs 2767192 Specdb::MsMs 2898348 Specdb::MsMs 2898349 Specdb::MsMs 2898350 131765833