RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0136291
RefMet name	Ophthalmic acid
Systematic name	(2S)-2-amino-4-{[(1S)-1-[(carboxymethyl)carbamoyl]propyl]carbamoyl}butanoic acid
Synonyms	PubChem Synonyms
Exact mass	289.127387 (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	C11H19N3O6	View other entries in RefMet with this formula
Molecular descriptors
Molfile	38741 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C11H19N3O6/c1-2-7(10(18)13-5-9(16)17)14-8(15)4-3-6(12)11(19)20/h6-7H,2-5,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/t6 -,7-/m0/s1
InChIKey	JCMUOFQHZLPHQP-BQBZGAKWSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic acids
Main Class	Amino acids and peptides
Sub Class	Tripeptides
Distribution of Ophthalmic 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 Ophthalmic acid
External Links
Pubchem CID	7018721
ChEBI ID	84058
KEGG ID	C21016
HMDB ID	HMDB0005765
Chemspider ID	5381695
EPA CompTox	DTXCID801332876
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 Ophthalmic acid

Rxn ID	KEGG Reaction	Enzyme
R10994	ATP + gamma-L-Glutamyl-L-2-aminobutyrate + Glycine <=> ADP + Orthophosphate + Ophthalmate	gamma-L-glutamyl-L-2-aminobutyrate:glycine ligase (ADP-forming)

Table of KEGG human pathways containing Ophthalmic acid

Pathway ID	Human Pathway	# of reactions
hsa00270	Cysteine and methionine metabolism	1