RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0128522
RefMet name	4-Guanidinobutanoic acid
Systematic name	4-[(diaminomethylidene)amino]butanoic acid
Synonyms	PubChem Synonyms
Exact mass	145.085127 (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	C5H11N3O2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	38341 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)
InChIKey	TUHVEAJXIMEOSA-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C(CC(=O)O)CNC(=N)N Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic nitrogen compounds
Main Class	Guanidines
Sub Class	Guanidines
Distribution of 4-Guanidinobutanoic acid 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 4-Guanidinobutanoic acid
External Links
Pubchem CID	500
ChEBI ID	15728
KEGG ID	C01035
HMDB ID	HMDB0003464
Chemspider ID	486
MetaCyc ID	CPD-592
Spectral data for 4-Guanidinobutanoic acid 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 4-Guanidinobutanoic acid

Rxn ID	KEGG Reaction	Enzyme
R01989	L-Arginine + 4-Aminobutanoate <=> L-Ornithine + 4-Guanidinobutanoate	L-Arginine:4-aminobutanoate amidinotransferase
R01990	4-Guanidinobutanoate + H2O <=> 4-Aminobutanoate + Urea	4-Guanidinobutanoate amidinohydrolase

Table of KEGG human pathways containing 4-Guanidinobutanoic acid

Pathway ID	Human Pathway	# of reactions
hsa00330	Arginine and proline metabolism	1
hsa01100	Metabolic pathways	1