RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0155772
RefMet name	Iminoaspartic acid
Systematic name	2-imino-butanedioic acid
Synonyms	PubChem Synonyms
Exact mass	131.021859 (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	C4H5NO4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	2026 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C4H5NO4/c5-2(4(8)9)1-3(6)7/h5H,1H2,(H,6,7)(H,8,9)
InChIKey	NMUOATVLLQEYHI-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C(C(=N)C(=O)O)C(=O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Fatty Acyls
Main Class	Fatty acids
Sub Class	Dicarboxylic acids
Distribution of Iminoaspartic 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 Iminoaspartic acid
External Links
Pubchem CID	796
LIPID MAPS	LMFA01170110
ChEBI ID	50616
KEGG ID	C05840
HMDB ID	HMDB0001131
Chemspider ID	13628208
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 Iminoaspartic acid

Rxn ID	KEGG Reaction	Enzyme
R00481	L-Aspartate + Oxygen <=> Iminoaspartate + Hydrogen peroxide	L-aspartate:oxygen oxidoreductase
R07407	L-Aspartate + NADP+ <=> Iminoaspartate + NADPH + H+	L-aspartate:NADP+ oxidoreductase (deaminating)
R07410	L-Aspartate + NAD+ <=> Iminoaspartate + NADH + H+	L-aspartate:NAD+ oxidoreductase (deaminating)

Table of KEGG human pathways containing Iminoaspartic acid

Pathway ID	Human Pathway	# of reactions
hsa01100	Metabolic pathways	3
hsa01240	Biosynthesis of cofactors	3
hsa00760	Nicotinate and nicotinamide metabolism	2