1.02011-09-21 01:54:15 UTC2015-07-21 06:59:41 UTCFDB029339beta-Citryl-L-glutamic acidbeta-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-pentanedioate3-(((1,3-Dicarboxypropyl)amino)carbonyl)-3-hydroxy-pentanedioic acidbeta-Citrylglutamic acidC11H15NO10321.2375321.0695957052-[3-carboxy-2-(carboxymethyl)-2-hydroxypropanamido]pentanedioic acid2-[3-carboxy-2-(carboxymethyl)-2-hydroxypropanamido]pentanedioic acid69281-09-0OC(=O)CCC(NC(=O)C(O)(CC(O)=O)CC(O)=O)C(O)=OInChI=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 derivativesOrganic compoundsOrganic acids and derivativesCarboxylic acids and derivativesAmino acids, peptides, and analoguesAliphatic acyclic compoundsCarbonyl compoundsCarboxylic acidsHydrocarbon derivativesN-acyl aminesN-acyl-alpha amino acidsOrganic oxidesOrganonitrogen compoundsOrganopnictogen compoundsSecondary carboxylic acid amidesTertiary alcoholsTetracarboxylic acids and derivativesAlcoholAliphatic acyclic compoundCarbonyl groupCarboxamide groupCarboxylic acidFatty acylFatty amideGlutamic acid or derivativesHydrocarbon derivativeN-acyl-alpha amino acid or derivativesN-acyl-alpha-amino acidN-acyl-amineOrganic nitrogen compoundOrganic oxideOrganic oxygen compoundOrganonitrogen compoundOrganooxygen compoundOrganopnictogen compoundSecondary carboxylic acid amideTertiary alcoholTetracarboxylic acid or derivativesSolidlogp-1.72logs-0.91solubility3.95e+01 g/llogp-2.2pka_strongest_acidic2.88pka_strongest_basic-4iupac2-[3-carboxy-2-(carboxymethyl)-2-hydroxypropanamido]pentanedioic acidaverage_mass321.2375mono_mass321.069595705smilesOC(=O)CCC(NC(=O)C(O)(CC(O)=O)CC(O)=O)C(O)=OformulaC11H15NO10inchiInChI=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)inchikeyGAQNUGISBQJMKO-UHFFFAOYSA-Npolar_surface_area198.53refractivity63.71polarizability27.47rotatable_bond_count10acceptor_count10donor_count6physiological_charge-4formal_charge0Specdb::CMs26195Specdb::CMs40087Specdb::CMs136388Specdb::CMs144122Specdb::NmrOneD99238Specdb::NmrOneD99239Specdb::NmrOneD99240Specdb::NmrOneD99241Specdb::NmrOneD99242Specdb::NmrOneD99243Specdb::NmrOneD99244Specdb::NmrOneD99245Specdb::NmrOneD99246Specdb::NmrOneD99247Specdb::NmrOneD99248Specdb::NmrOneD99249Specdb::NmrOneD99250Specdb::NmrOneD99251Specdb::NmrOneD99252Specdb::NmrOneD99253Specdb::NmrOneD99254Specdb::NmrOneD99255Specdb::NmrOneD99256Specdb::NmrOneD99257Specdb::MsMs324031Specdb::MsMs324032Specdb::MsMs324033Specdb::MsMs372352Specdb::MsMs372353Specdb::MsMs372354Specdb::MsMs2700892Specdb::MsMs2700893Specdb::MsMs2700894Specdb::MsMs3007253Specdb::MsMs3007254Specdb::MsMs3007255HMDB13220