1.0 2016-10-03 18:20:21 UTC 2020-05-11 19:18:18 UTC BMDB0011539 BMDB11539 MG(0:0/18:3(6Z,9Z,12Z)/0:0) 1-Monoacylglyceride 1-Monoacylglycerol 2-(6Z,9Z,12Z-Octadecatrienoyl)-rac-glycerol 2-g-Linolenoyl-glycerol 2-gamma-Linolenoyl-glycerol b-Monoacylglycerol beta-Monoacylglycerol MAG(0:0/18:3) MAG(0:0/18:3n6) MAG(0:0/18:3W6) MAG(18:3) MG(0:0/18:3) MG(0:0/18:3n6) MG(0:0/18:3W6) MG(18:3) C21H36O4 352.5081 352.26135964 1,3-dihydroxypropan-2-yl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate 1,3-dihydroxypropan-2-yl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate [H]C(CO)(CO)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC InChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h6-7,9-10,12-13,20,22-23H,2-5,8,11,14-19H2,1H3/b7-6-,10-9-,13-12- BXAXVVVVPFELOK-QNEBEIHSSA-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 2-monoacylglycerols Carbonyl compounds Carboxylic acid esters Fatty acid esters Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Primary alcohols 2-acyl-sn-glycerol Alcohol Aliphatic acyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Fatty acid ester Glycerolipid Hydrocarbon derivative Monoacylglycerol Monocarboxylic acid or derivatives Monoradylglycerol Octadecanoid Organic oxide Organic oxygen compound Organooxygen compound Primary alcohol Aliphatic acyclic compounds Solid logp 5.16 ALOGPS logs -4.90 ALOGPS logp 4.89 ChemAxon pka_strongest_acidic 14.28 ChemAxon pka_strongest_basic -3 ChemAxon iupac 1,3-dihydroxypropan-2-yl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate ChemAxon average_mass 352.5081 ChemAxon mono_mass 352.26135964 ChemAxon smiles [H]C(CO)(CO)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC ChemAxon formula C21H36O4 ChemAxon inchi InChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h6-7,9-10,12-13,20,22-23H,2-5,8,11,14-19H2,1H3/b7-6-,10-9-,13-12- ChemAxon inchikey BXAXVVVVPFELOK-QNEBEIHSSA-N ChemAxon polar_surface_area 66.76 ChemAxon refractivity 106.66 ChemAxon polarizability 42.49 ChemAxon rotatable_bond_count 17 ChemAxon acceptor_count 3 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 0 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 39664 Specdb::CMs 155667 Specdb::MsMs 605272 Specdb::MsMs 605273 Specdb::MsMs 605274 Specdb::MsMs 1470263 Specdb::MsMs 1470264 Specdb::MsMs 1470265 Specdb::MsMs 2302926 Specdb::MsMs 2302927 Specdb::MsMs 2302928 Specdb::MsMs 2368545 Specdb::MsMs 2368546 Specdb::MsMs 2368547 Specdb::MsMs 2488779 Specdb::MsMs 2488780 Specdb::MsMs 2488781 Specdb::MsMs 3065438 Specdb::MsMs 3065439 Specdb::MsMs 3065440 All Tissues Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 FDB028253 11646044 9820783