1.0 2016-10-03 18:20:42 UTC 2020-05-11 19:18:33 UTC BMDB0011557 BMDB11557 MG(0:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) 1-Monoacylglyceride 1-Monoacylglycerol 2-(4Z,7Z,10Z,13Z,16Z,19Z-Docosahexaenoyl)-rac-glycerol 2-Docosahexaenoyl-glycerol b-Monoacylglycerol beta-Monoacylglycerol MAG(0:0/22:6) MAG(0:0/22:6n3) MAG(0:0/22:6W3) MAG(22:6) MG(0:0/22:6) MG(0:0/22:6n3) MG(0:0/22:6W3) MG(22:6) C25H38O4 402.5668 402.277009704 1,3-dihydroxypropan-2-yl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate 1,3-dihydroxypropan-2-yl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate [H]C(CO)(CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC InChI=1S/C25H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)29-24(22-26)23-27/h3-4,6-7,9-10,12-13,15-16,18-19,24,26-27H,2,5,8,11,14,17,20-23H2,1H3/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18- NHNGEAQTTQPSCX-KUBAVDMBSA-N belongs to the class of organic compounds known as 2-monoacylglycerols. These are monoacylglycerols containing a glycerol acylated at the 2-position. Organic compounds Lipids and lipid-like molecules Glycerolipids Monoradylglycerols 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 Fatty acyl Hydrocarbon derivative Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Primary alcohol Aliphatic acyclic compounds Monoacylglycerols Solid logp 5.81 ALOGPS logs -5.54 ALOGPS logp 5.58 ChemAxon pka_strongest_acidic 14.28 ChemAxon pka_strongest_basic -3 ChemAxon iupac 1,3-dihydroxypropan-2-yl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate ChemAxon average_mass 402.5668 ChemAxon mono_mass 402.277009704 ChemAxon smiles [H]C(CO)(CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC ChemAxon formula C25H38O4 ChemAxon inchi InChI=1S/C25H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)29-24(22-26)23-27/h3-4,6-7,9-10,12-13,15-16,18-19,24,26-27H,2,5,8,11,14,17,20-23H2,1H3/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18- ChemAxon inchikey NHNGEAQTTQPSCX-KUBAVDMBSA-N ChemAxon polar_surface_area 66.76 ChemAxon refractivity 128.41 ChemAxon polarizability 45.78 ChemAxon rotatable_bond_count 18 ChemAxon acceptor_count 3 ChemAxon donor_count 2 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 39681 Specdb::CMs 135744 Specdb::CMs 143478 Specdb::MsMs 571093 Specdb::MsMs 571094 Specdb::MsMs 571095 Specdb::MsMs 2370305 Specdb::MsMs 2370306 Specdb::MsMs 2370307 Specdb::MsMs 2836440 Specdb::MsMs 2836441 Specdb::MsMs 2836442 Specdb::MsMs 2872247 Specdb::MsMs 2872248 Specdb::MsMs 2872249 Specdb::MsMs 2993714 Specdb::MsMs 2993715 Specdb::MsMs 2993716 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 24765781 46896303 FDB028270