RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0136089
RefMet name	2-Amino-3-carboxymuconic acid semialdehyde
Systematic name	(2Z)-2-amino-3-[(1Z)-3-oxoprop-1-en-1-yl]but-2-enedioic acid
Synonyms	PubChem Synonyms
Exact mass	185.032424 (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	C7H7NO5	View other entries in RefMet with this formula
Molecular descriptors
Molfile	37732 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C7H7NO5/c8-5(7(12)13)4(6(10)11)2-1-3-9/h1-3H,8H2,(H,10,11)(H,12,13)/b2-1-,5-4-
InChIKey	KACPVQQHDVBVFC-OIFXTYEKSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C(=C\C(=C(/C(=O)O)\N)\C(=O)O)\C=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 2-Amino-3-carboxymuconic acid semialdehyde 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 2-Amino-3-carboxymuconic acid semialdehyde
External Links
Pubchem CID	5280673
ChEBI ID	995
KEGG ID	C04409
HMDB ID	HMDB0001330
Chemspider ID	4444266
MetaCyc ID	2-AMINO-3-3-OXOPROP-2-ENYL-BUT-2-ENEDI
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 2-Amino-3-carboxymuconic acid semialdehyde

Rxn ID	KEGG Reaction	Enzyme
R02665	3-Hydroxyanthranilate + Oxygen <=> 2-Amino-3-carboxymuconate semialdehyde	3-Hydroxyanthranilate:oxygen 3,4-oxidoreductase (decyclizing)
R04323	2-Amino-3-carboxymuconate semialdehyde <=> 2-Aminomuconate semialdehyde + CO2	2-Amino-3-carboxymuconate semialdehyde carboxy-lyase

Table of KEGG human pathways containing 2-Amino-3-carboxymuconic acid semialdehyde

Pathway ID	Human Pathway	# of reactions
hsa00380	Tryptophan metabolism	2