Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38207
Common Name:	Methylimidazoleacetic acid
Systematic Name:	2-(1-methyl-1H-imidazol-4-yl)acetic acid
RefMet Name:	Methylimidazoleacetic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	140.0586 (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:	C6H8N2O2
InChIKey:	ZHCKPJGJQOPTLB-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Azoles [C0000436]
ClassyFire subclass:	Imidazoles [C0000078]
ClassyFire direct parent:	Imidazolyl carboxylic acids and derivatives [C0001227]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	Cn1cc(CC(=O)O)nc1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	75810
CHEBI ID:	1606
HMDB ID:	HMDB0002820
KEGG ID:	C05828
Chemspider ID:	68319
METLIN ID:	3774
NP-MRD ID(NMR):	NP0001030
EPA CompTox DB:	DTXCID70103375
Plant Metabolite Hub(Pmhub):	MS000000416

Calculated physicochemical properties (?):

Heavy Atoms:	10
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	2
van der Waals Molecular volume:	120.76 Å3 molecule-1
Toplogical Polar Sufrace Area:	55.12 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	4
logP:	0.05
Molar Refractivity:	34.55
Fraction sp3 Carbons:	0.33
sp3 Carbons:	2

Human Pathway links:

HMDB and KEGG 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