1.0 2020-03-26 06:06:25 UTC 2020-04-22 19:46:57 UTC BMDB0104157 TG(18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/24:1(15Z)) 1-(9Z-Octadecenoyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-3-(15Z-tetracosanoyl)-glycerol 1-Oleoyl-2-docosahexaenoyl-3-nervonoyl-glycerol TAG(18:1/22:6/24:1) TAG(64:8) TG(18:1/22:6/24:1) TG(64:8) Tracylglycerol(18:1/22:6/24:1) Tracylglycerol(64:8) Triacylglycerol Triglyceride TG(18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/24:1(15Z)) C67H114O6 1015.643 1014.861541391 (2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propyl (15Z)-tetracos-15-enoate (2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propyl (15Z)-tetracos-15-enoate [H][C@@](COC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC InChI=1S/C67H114O6/c1-4-7-10-13-16-19-22-25-28-30-32-33-35-36-39-42-45-48-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-50-47-44-41-38-27-24-21-18-15-12-9-6-3)73-67(70)61-58-55-52-49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h8,11,17,20,25-29,34,37-38,43,46,52,55,64H,4-7,9-10,12-16,18-19,21-24,30-33,35-36,39-42,44-45,47-51,53-54,56-63H2,1-3H3/b11-8-,20-17-,28-25-,29-26-,37-34-,38-27-,46-43-,55-52-/t64-/m0/s1 MIEWKYWPBVHWLS-PXHUUYSBSA-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 10.89 ALOGPS logs -8.12 ALOGPS logp 23.14 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propyl (15Z)-tetracos-15-enoate ChemAxon average_mass 1015.643 ChemAxon mono_mass 1014.861541391 ChemAxon smiles [H][C@@](COC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC ChemAxon formula C67H114O6 ChemAxon inchi InChI=1S/C67H114O6/c1-4-7-10-13-16-19-22-25-28-30-32-33-35-36-39-42-45-48-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-50-47-44-41-38-27-24-21-18-15-12-9-6-3)73-67(70)61-58-55-52-49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h8,11,17,20,25-29,34,37-38,43,46,52,55,64H,4-7,9-10,12-16,18-19,21-24,30-33,35-36,39-42,44-45,47-51,53-54,56-63H2,1-3H3/b11-8-,20-17-,28-25-,29-26-,37-34-,38-27-,46-43-,55-52-/t64-/m0/s1 ChemAxon inchikey MIEWKYWPBVHWLS-PXHUUYSBSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 323.84 ChemAxon polarizability 132.49 ChemAxon rotatable_bond_count 58 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 643201 Specdb::MsMs 643202 Specdb::MsMs 643203 Specdb::MsMs 954097 Specdb::MsMs 954098 Specdb::MsMs 954099 Specdb::MsMs 2455192 Specdb::MsMs 2455193 Specdb::MsMs 2455194 Specdb::MsMs 2479579 Specdb::MsMs 2479580 Specdb::MsMs 2479581 Specdb::MsMs 2637916 Specdb::MsMs 2637917 Specdb::MsMs 2637918 Specdb::MsMs 2820555 Specdb::MsMs 2820556 Specdb::MsMs 2820557 Specdb::MsMs 3097129 Specdb::MsMs 3097130 Specdb::MsMs 3097131 131761017