1.0 2016-09-30 23:41:06 UTC 2020-05-11 18:34:40 UTC BMDB0007624 BMDB07624 DG(22:1(13Z)/18:1(9Z)/0:0) 1-Erucoyl-2-oleoyl-sn-glycerol DAG(22:1/18:1) DAG(22:1N9/18:1N9) DAG(22:1W9/18:1W9) DAG(40:2) DG(22:1/18:1) DG(22:1N9/18:1N9) DG(22:1W9/18:1W9) DG(40:2) Diacylglycerol Diacylglycerol(22:1/18:1) Diacylglycerol(22:1n9/18:1n9) Diacylglycerol(22:1W9/18:1W9) Diacylglycerol(40:2) Diglyceride 1-(13Z-Docosenoyl)-2-(9Z-octadecenoyl)-sn-glycerol DG(22:1(13Z)/18:1(9Z)/0:0) C43H80O5 677.0923 676.60057567 (2S)-3-hydroxy-2-[(9Z)-octadec-9-enoyloxy]propyl (13Z)-docos-13-enoate 1-erucoyl-2-oleoyl-sn-glycerol [H][C@](CO)(COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC InChI=1S/C43H80O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h17-19,23,41,44H,3-16,20-22,24-40H2,1-2H3/b19-17-,23-18-/t41-/m0/s1 ZSDJPWLPUODTSR-YHSFMADTSA-N belongs to the class of organic compounds known as 1,2-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 2. Organic compounds Lipids and lipid-like molecules Glycerolipids Diradylglycerols 1,2-diacylglycerols Carbonyl compounds Carboxylic acid esters Dicarboxylic acids and derivatives Fatty acid esters Hydrocarbon derivatives Organic oxides Primary alcohols 1,2-acyl-sn-glycerol Alcohol Aliphatic acyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dicarboxylic acid or derivatives Fatty acid ester Fatty acyl Hydrocarbon derivative Organic oxide Organic oxygen compound Organooxygen compound Primary alcohol Aliphatic acyclic compounds Solid logp 10.62 ALOGPS logs -7.82 ALOGPS logp 14.84 ChemAxon pka_strongest_acidic 14.58 ChemAxon pka_strongest_basic -3 ChemAxon iupac (2S)-3-hydroxy-2-[(9Z)-octadec-9-enoyloxy]propyl (13Z)-docos-13-enoate ChemAxon average_mass 677.0923 ChemAxon mono_mass 676.60057567 ChemAxon smiles [H][C@](CO)(COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC ChemAxon formula C43H80O5 ChemAxon inchi InChI=1S/C43H80O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h17-19,23,41,44H,3-16,20-22,24-40H2,1-2H3/b19-17-,23-18-/t41-/m0/s1 ChemAxon inchikey ZSDJPWLPUODTSR-YHSFMADTSA-N ChemAxon polar_surface_area 72.83 ChemAxon refractivity 206.74 ChemAxon polarizability 89.46 ChemAxon rotatable_bond_count 40 ChemAxon acceptor_count 3 ChemAxon donor_count 1 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 720259 Specdb::CMs 720260 Specdb::MsMs 629938 Specdb::MsMs 629939 Specdb::MsMs 629940 Specdb::MsMs 2678354 Specdb::MsMs 2678355 Specdb::MsMs 2678356 Specdb::MsMs 2992271 Specdb::MsMs 2992272 Specdb::MsMs 2992273 Specdb::MsMs 3045265 Specdb::MsMs 3045266 Specdb::MsMs 3045267 Specdb::MsMs 3094906 Specdb::MsMs 3094907 Specdb::MsMs 3094908 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 24766297 53478389 FDB024817