RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0136100
RefMet name	Agmatine
Systematic name	1-(4-aminobutyl)guanidine
Synonyms	PubChem Synonyms
Exact mass	130.121846 (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	C5H14N4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	37797 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)
InChIKey	QYPPJABKJHAVHS-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C(CCNC(=N)N)CN Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Alkaloids
Main Class	Ornithine alkaloids
Sub Class	Polyamines
Distribution of Agmatine in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Agmatine
External Links
Pubchem CID	199
ChEBI ID	17431
KEGG ID	C00179
HMDB ID	HMDB0001432
Chemspider ID	194
MetaCyc ID	AGMATHINE
EPA CompTox	DTXCID8020961
PhytoHub DB	PHUB000773
Spectral data for Agmatine 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 Agmatine

Rxn ID	KEGG Reaction	Enzyme
R00566	L-Arginine <=> Agmatine + CO2	L-arginine carboxy-lyase (agmatine-forming)
R01157	Agmatine + H2O <=> Putrescine + Urea	Agmatine amidinohydrolase

Table of KEGG human pathways containing Agmatine

Pathway ID	Human Pathway	# of reactions
hsa00330	Arginine and proline metabolism	2