Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38126
Common Name:	Imidazoleacetic acid riboside
Systematic Name:	2-{1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-imidazol-4-yl}acetic acid
RefMet Name:	Imidazoleacetic acid riboside
Synonyms:	[PubChem Synonyms]
Exact Mass:	258.0852 (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:	C10H14N2O6
InChIKey:	AHPWEWASPTZMEK-PEBGCTIMSA-N
ClassyFire superclass:	Nucleosides, nucleotides, and analogues [C0000289]
ClassyFire class:	Imidazole ribonucleosides and ribonucleotides [C0001997]
ClassyFire subclass:	Imidazole ribonucleosides and ribonucleotides [C0001997]
ClassyFire direct parent:	Aromatic heteromonocyclic compounds
SMILES:	C(c1cn(cn1)[C@H]1[C@@H]([C@@H]([C@@H](CO)O1)O)O)C(=O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	440569
HMDB ID:	HMDB0002331
KEGG ID:	C05131
Chemspider ID:	389469
METLIN ID:	6626
Plant Metabolite Hub(Pmhub):	MS000018579

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