Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50687
Common Name:	2-aminomuconic acid
Systematic Name:	2-aminohexa-2,4-dienedioic acid
RefMet Name:	2-Aminomuconic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	157.0375 (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:	C6H7NO4
InChIKey:	ZRHONLCTYUYMIQ-TZFCGSKZSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:	Amino acids, peptides, and analogues [C0000013]
ClassyFire direct parent:	Alpha amino acids [C0002404]
SMILES:	C(=CC(=O)O)/C=C(/C(=O)O)N
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5459864
CHEBI ID:	189697
HMDB ID:	HMDB0001241
KEGG ID:	C02220
Plant Metabolite Hub(Pmhub):	MS000017500

Calculated physicochemical properties (?):

Heavy Atoms:	11
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	3
van der Waals Molecular volume:	147.96 Å3 molecule-1
Toplogical Polar Sufrace Area:	100.62 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	4
logP:	-0.45
Molar Refractivity:	36.68
Fraction sp3 Carbons:	0.00
sp3 Carbons:	0

Human Pathway links:

REACTOME pathways containing this metabolite

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