1.0 2020-03-26 12:41:57 UTC 2020-04-22 20:18:49 UTC BMDB0109171 TG(18:4(6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)/O-18:0) 1-(6Z,9Z,12Z,15Z-Octadecatetraenoyl)-2-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-3-octadecanyl-glycerol 1-Stearidonoyl-2-stearidonoyl-3-stearyl-glycerol TAG(18:4/18:4/18:0) TAG(54:8) TG(18:4/18:4/18:0) TG(54:8) Tracylglycerol(18:4/18:4/18:0) Tracylglycerol(54:8) Triacylglycerol Triglyceride TG(18:4(6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)/o-18:0) (2R)-1-[(6Z,9Z,12Z,15Z)-Octadeca-6,9,12,15-tetraenoyloxy]-3-(octadecyloxy)propan-2-yl (6Z,9Z,12Z)-octadeca-6,9,12,15-tetraenoic acid C57H96O5 861.39 860.725776191 (2R)-1-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]-3-(octadecyloxy)propan-2-yl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate (2R)-1-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]-3-(octadecyloxy)propan-2-yl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate [H][C@@](COCCCCCCCCCCCCCCCCCC)(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/C\C=C/CC InChI=1S/C57H96O5/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-60-53-55(62-57(59)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)54-61-56(58)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h8-9,11-12,17-18,20-21,26-27,29-30,35-36,38-39,55H,4-7,10,13-16,19,22-25,28,31-34,37,40-54H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,29-26-,30-27-,38-35-,39-36-/t55-/m1/s1 VRSUSTUJJWIQSQ-SMKJKIKPSA-N belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions. Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives Alkyldiacylglycerols Carbonyl compounds Carboxylic acid esters Dialkyl ethers Dicarboxylic acids and derivatives Fatty acid esters Glycerol ethers Hydrocarbon derivatives Organic oxides Aliphatic acyclic compound Alkyldiacylglycerol Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dialkyl ether Dicarboxylic acid or derivatives Ether Fatty acid ester Glycerol ether Glycerolipid Hydrocarbon derivative Octadecanoid Organic oxide Organic oxygen compound Organooxygen compound Aliphatic acyclic compounds logp 10.78 ALOGPS logs -8.27 ALOGPS logp 19.08 ChemAxon pka_strongest_basic -4.1 ChemAxon iupac (2R)-1-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]-3-(octadecyloxy)propan-2-yl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate ChemAxon average_mass 861.39 ChemAxon mono_mass 860.725776191 ChemAxon smiles [H][C@@](COCCCCCCCCCCCCCCCCCC)(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/C\C=C/CC ChemAxon formula C57H96O5 ChemAxon inchi InChI=1S/C57H96O5/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-60-53-55(62-57(59)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)54-61-56(58)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h8-9,11-12,17-18,20-21,26-27,29-30,35-36,38-39,55H,4-7,10,13-16,19,22-25,28,31-34,37,40-54H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,29-26-,30-27-,38-35-,39-36-/t55-/m1/s1 ChemAxon inchikey VRSUSTUJJWIQSQ-SMKJKIKPSA-N ChemAxon polar_surface_area 61.83 ChemAxon refractivity 278.07 ChemAxon polarizability 111.11 ChemAxon rotatable_bond_count 48 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 300595 Specdb::MsMs 300596 Specdb::MsMs 300597 Specdb::MsMs 342904 Specdb::MsMs 342905 Specdb::MsMs 342906 Specdb::MsMs 2261893 Specdb::MsMs 2261894 Specdb::MsMs 2261895 Specdb::MsMs 3077595 Specdb::MsMs 3077596 Specdb::MsMs 3077597 131766026