Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37054
Common Name:	Creatine
Systematic Name:	2-(1-methylcarbamimidamido)acetic acid
RefMet Name:	Creatine
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:	CVSVTCORWBXHQV-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives
ClassyFire class:	Carboxylic acids and derivatives
ClassyFire subclass:	Amino acids, peptides, and analogues
ClassyFire direct parent:	Alpha amino acids and derivatives
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CN(CC(=O)O)C(=N)N
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	586
CHEBI ID:	16919
HMDB ID:	HMDB0000064
KEGG ID:	C00300
Chemspider ID:	566
METLIN ID:	7
BMRB ID:	bmse000999
MetaCyc ID:	CREATINE
NP-MRD ID(NMR):	NP0001062
EPA CompTox DB:	DTXCID9020451
Plant Metabolite Hub(Pmhub):	MS000000312

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.