RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0132229
RefMet name	Beta-Citryl-glutamic acid
Systematic name	2-[3-carboxy-2-(carboxymethyl)-2-hydroxypropanamido]pentanedioic acid
Synonyms	PubChem Synonyms
Exact mass	321.069596 (neutral)	Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C11H15NO10	View other entries in RefMet with this formula
Molecular descriptors
Molfile	42253 (Download molfile/View MW Metabolite Database details)
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)
InChIKey	GAQNUGISBQJMKO-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C(CC(=O)O)C(C(=O)O)NC(=O)C(CC(=O)O)(CC(=O)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic acids
Main Class	Amino acids and peptides
Sub Class	Amino acids
Distribution of Beta-Citryl-glutamic acid in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Beta-Citryl-glutamic acid
External Links
Pubchem CID	21125622
ChEBI ID	77065
KEGG ID	C20775
HMDB ID	HMDB0013220
Chemspider ID	19992713
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Beta-Citryl-glutamic acid

Rxn ID	KEGG Reaction	Enzyme
R10677	ATP + Citrate + L-Glutamate <=> ADP + Orthophosphate + beta-Citryl-L-glutamate	citrate:L-glutamate ligase (ADP-forming)

Table of KEGG human pathways containing Beta-Citryl-glutamic acid

Pathway ID	Human Pathway	# of reactions
hsa00250	Alanine, aspartate and glutamate metabolism	1