Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	44095
Common Name:	(S)-Spinacine
Systematic Name:	1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
RefMet Name:	Spinacine
Synonyms:	[PubChem Synonyms]
Exact Mass:	167.0695 (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:	C7H9N3O2
InChIKey:	YCFJXOFFQLPCHD-RXMQYKEDSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
SMILES:	C1c2c(CN[C@H]1C(=O)O)nc[nH]2
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	162899
CHEBI ID:	355044
HMDB ID:	HMDB0029873
Chemspider ID:	323081
Plant Metabolite Hub(Pmhub):	MS000072158

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