1.0 2016-09-30 23:37:29 UTC 2020-05-11 18:32:12 UTC BMDB0007445 BMDB07445 DG(20:3(5Z,8Z,11Z)/15:0/0:0) DAG(35:3) DG(20:3/15:0) DAG(20:3/15:0) 1-Meadoyl-2-pentadecanoyl-sn-glycerol Diacylglycerol(35:3) DG(35:3) Diglyceride Diacylglycerol(20:3/15:0) Diacylglycerol 1-(5Z,8Z,11Z-Eicosatrienoyl)-2-pentadecanoyl-sn-glycerol DG(20:3(5Z,8Z,11Z)/15:0/0:0) C38H68O5 604.9435 604.506675286 (2S)-3-hydroxy-2-(pentadecanoyloxy)propyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate diacylglycerol [H][C@](CO)(COC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCCC InChI=1S/C38H68O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-24-26-28-30-32-37(40)42-35-36(34-39)43-38(41)33-31-29-27-25-22-16-14-12-10-8-6-4-2/h17-18,20-21,24,26,36,39H,3-16,19,22-23,25,27-35H2,1-2H3/b18-17-,21-20-,26-24-/t36-/m0/s1 KXYFPUGPNWXJSL-SKSNARAGSA-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 10.01 ALOGPS logs -7.71 ALOGPS logp 12.25 ChemAxon pka_strongest_acidic 14.58 ChemAxon pka_strongest_basic -3 ChemAxon iupac (2S)-3-hydroxy-2-(pentadecanoyloxy)propyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate ChemAxon average_mass 604.9435 ChemAxon mono_mass 604.506675286 ChemAxon smiles [H][C@](CO)(COC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCCC ChemAxon formula C38H68O5 ChemAxon inchi InChI=1S/C38H68O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-24-26-28-30-32-37(40)42-35-36(34-39)43-38(41)33-31-29-27-25-22-16-14-12-10-8-6-4-2/h17-18,20-21,24,26,36,39H,3-16,19,22-23,25,27-35H2,1-2H3/b18-17-,21-20-,26-24-/t36-/m0/s1 ChemAxon inchikey KXYFPUGPNWXJSL-SKSNARAGSA-N ChemAxon polar_surface_area 72.83 ChemAxon refractivity 184.85 ChemAxon polarizability 77.34 ChemAxon rotatable_bond_count 34 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 39367 Specdb::CMs 475895 Specdb::CMs 792219 Specdb::MsMs 674782 Specdb::MsMs 674783 Specdb::MsMs 674784 Specdb::MsMs 2285464 Specdb::MsMs 2285465 Specdb::MsMs 2285466 Specdb::MsMs 2664277 Specdb::MsMs 2664278 Specdb::MsMs 2664279 Specdb::MsMs 2756050 Specdb::MsMs 2756051 Specdb::MsMs 2756052 Specdb::MsMs 3017526 Specdb::MsMs 3017527 Specdb::MsMs 3017528 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 53478240