Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42255
Common Name:	Beta-Guanidinopropionic acid
Systematic Name:	3-carbamimidamidopropanoic acid
RefMet Name:	3-Guanidinopropanoic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	131.0695 (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:	C4H9N3O2
InChIKey:	KMXXSJLYVJEBHI-UHFFFAOYSA-N
ClassyFire superclass:	Organic nitrogen compounds [C0004707]
ClassyFire class:	Organonitrogen compounds [C0000278]
ClassyFire subclass:	Guanidines [C0000375]
ClassyFire direct parent:	Guanidines [C0000375]
MoNA MS spectra:	View MS spectra
SMILES:	C(CNC(=N)N)C(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	67701
CHEBI ID:	15968
HMDB ID:	HMDB0013222
KEGG ID:	C03065
Chemspider ID:	61020
MetaCyc ID:	CPD-594
Plant Metabolite Hub(Pmhub):	MS000008002

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