Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	1670
Common Name:	2-aminomuconic acid semialdehyde
Systematic Name:	2-amino-6-oxo-2,4-hexadienoic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	141.0426 (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-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C6H7NO3
InChIKey:	QCGTZPZKJPTAEP-REDYYMJGSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty Acids and Conjugates [FA01]
LIPID MAPS subclass:	Oxo fatty acids [FA0106]
SMILES:	C(=C\C=O)\C=C(/C(=O)O)\N
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5280625
LIPID MAPS ID:	LMFA01060191
CHEBI ID:	15745
HMDB ID:	HMDB0001280
KEGG ID:	C03824
Chemspider ID:	4444230
METLIN ID:	6133
MetaCyc ID:	2-AMINOMUCONATE_SEMIALDEHYDE
Plant Metabolite Hub(Pmhub):	MS000018088

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y