RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0135876
RefMet name	Creatine
Systematic name	2-(1-methylcarbamimidamido)acetic acid
Synonyms	PubChem Synonyms
Exact mass	131.069477 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C4H9N3O2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	37054 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)
InChIKey	CVSVTCORWBXHQV-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CN(CC(=O)O)C(=N)N Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic acids
Main Class	Amino acids and peptides
Sub Class	Amino acids
Distribution of Creatine in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Studies	NMDR Studies reporting Creatine
External Links
Pubchem CID	586
ChEBI ID	16919
KEGG ID	C00300
HMDB ID	HMDB0000064
Chemspider ID	566
MetaCyc ID	CREATINE
EPA CompTox	DTXCID9020451
Spectral data for Creatine standards
BMRB ID(NMR)	View NMR spectra
NP-MRD ID(NMR)	View NMR spectra
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Creatine

Rxn ID	KEGG Reaction	Enzyme
R01881	ATP + Creatine <=> ADP + Phosphocreatine	ATP:creatine N-phosphotransferase
R01883	S-Adenosyl-L-methionine + Guanidinoacetate <=> S-Adenosyl-L-homocysteine + Creatine	S-Adenosyl-L-methionine:guanidinoacetate N-methyltransferase

Table of KEGG human pathways containing Creatine

Pathway ID	Human Pathway	# of reactions
hsa00330	Arginine and proline metabolism	2
hsa00260	Glycine, serine and threonine metabolism	1