1.0 2011-09-21 01:54:15 UTC 2015-07-21 06:59:41 UTC FDB029339 beta-Citryl-L-glutamic acid beta-Citryl-L-glutamic acid (beta-CG) is a derivative of glutamic acid. beta-CG which is known to occur in the brain, have been isolated from human urine. [HMDB] 3-(((1,3-Dicarboxypropyl)amino)carbonyl)-3-hydroxy-pentanedioate 3-(((1,3-Dicarboxypropyl)amino)carbonyl)-3-hydroxy-pentanedioic acid beta-Citrylglutamic acid C11H15NO10 321.2375 321.069595705 2-[3-carboxy-2-(carboxymethyl)-2-hydroxypropanamido]pentanedioic acid 2-[3-carboxy-2-(carboxymethyl)-2-hydroxypropanamido]pentanedioic acid 69281-09-0 OC(=O)CCC(NC(=O)C(O)(CC(O)=O)CC(O)=O)C(O)=O InChI=1S/C11H15NO10/c13-6(14)2-1-5(9(19)20)12-10(21)11(22,3-7(15)16)4-8(17)18/h5,22H,1-4H2,(H,12,21)(H,13,14)(H,15,16)(H,17,18)(H,19,20) GAQNUGISBQJMKO-UHFFFAOYSA-N belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Glutamic acid and derivatives Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aliphatic acyclic compounds Carbonyl compounds Carboxylic acids Hydrocarbon derivatives N-acyl amines N-acyl-alpha amino acids Organic oxides Organonitrogen compounds Organopnictogen compounds Secondary carboxylic acid amides Tertiary alcohols Tetracarboxylic acids and derivatives Alcohol Aliphatic acyclic compound Carbonyl group Carboxamide group Carboxylic acid Fatty acyl Fatty amide Glutamic acid or derivatives Hydrocarbon derivative N-acyl-alpha amino acid or derivatives N-acyl-alpha-amino acid N-acyl-amine Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Secondary carboxylic acid amide Tertiary alcohol Tetracarboxylic acid or derivatives Solid logp -1.72 ALOGPS logs -0.91 ALOGPS solubility 3.95e+01 g/l ALOGPS logp -2.2 ChemAxon pka_strongest_acidic 2.88 ChemAxon pka_strongest_basic -4 ChemAxon iupac 2-[3-carboxy-2-(carboxymethyl)-2-hydroxypropanamido]pentanedioic acid ChemAxon average_mass 321.2375 ChemAxon mono_mass 321.069595705 ChemAxon smiles OC(=O)CCC(NC(=O)C(O)(CC(O)=O)CC(O)=O)C(O)=O ChemAxon formula C11H15NO10 ChemAxon inchi InChI=1S/C11H15NO10/c13-6(14)2-1-5(9(19)20)12-10(21)11(22,3-7(15)16)4-8(17)18/h5,22H,1-4H2,(H,12,21)(H,13,14)(H,15,16)(H,17,18)(H,19,20) ChemAxon inchikey GAQNUGISBQJMKO-UHFFFAOYSA-N ChemAxon polar_surface_area 198.53 ChemAxon refractivity 63.71 ChemAxon polarizability 27.47 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 10 ChemAxon donor_count 6 ChemAxon physiological_charge -4 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 26195 Specdb::CMs 40087 Specdb::CMs 136388 Specdb::CMs 144122 Specdb::MsMs 324031 Specdb::MsMs 324032 Specdb::MsMs 324033 Specdb::MsMs 372352 Specdb::MsMs 372353 Specdb::MsMs 372354 Specdb::MsMs 2700892 Specdb::MsMs 2700893 Specdb::MsMs 2700894 Specdb::MsMs 3007253 Specdb::MsMs 3007254 Specdb::MsMs 3007255 Specdb::NmrOneD 99238 Specdb::NmrOneD 99239 Specdb::NmrOneD 99240 Specdb::NmrOneD 99241 Specdb::NmrOneD 99242 Specdb::NmrOneD 99243 Specdb::NmrOneD 99244 Specdb::NmrOneD 99245 Specdb::NmrOneD 99246 Specdb::NmrOneD 99247 Specdb::NmrOneD 99248 Specdb::NmrOneD 99249 Specdb::NmrOneD 99250 Specdb::NmrOneD 99251 Specdb::NmrOneD 99252 Specdb::NmrOneD 99253 Specdb::NmrOneD 99254 Specdb::NmrOneD 99255 Specdb::NmrOneD 99256 Specdb::NmrOneD 99257 HMDB13220