RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0157150
RefMet name	4-Aminobutyraldehyde
Systematic name	4-aminobutanal
Synonyms	PubChem Synonyms
Exact mass	87.068414 (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	C4H9NO	View other entries in RefMet with this formula
Molecular descriptors
Molfile	37590 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C4H9NO/c5-3-1-2-4-6/h4H,1-3,5H2
InChIKey	DZQLQEYLEYWJIB-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C(CC=O)CN Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic oxygen compounds
Main Class	Carbonyl compounds
Sub Class	Alpha-hydrogen aldehydes
Distribution of 4-Aminobutyraldehyde 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-Aminobutyraldehyde
External Links
Pubchem CID	118
ChEBI ID	17769
KEGG ID	C00555
HMDB ID	HMDB0001080
Chemspider ID	115
MetaCyc ID	4-AMINO-BUTYRALDEHYDE
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-Aminobutyraldehyde

Rxn ID	KEGG Reaction	Enzyme
R01151	Putrescine + Oxygen + H2O <=> 4-Aminobutyraldehyde + Ammonia + Hydrogen peroxide	Putrescine:oxygen oxidoreductase (deaminating)
R01155	Putrescine + 2-Oxoglutarate <=> 4-Aminobutyraldehyde + L-Glutamate	putrescine:2-oxoglutarate aminotransferase
R01986	4-Aminobutyraldehyde + NADP+ + H2O <=> 4-Aminobutanoate + NADPH + H+	4-Aminobutyraldehyde:NAD+ oxidoreductase
R02549	4-Aminobutyraldehyde + NAD+ + H2O <=> 4-Aminobutanoate + NADH + H+	4-aminobutanal:NAD+ 1-oxidoreductase
R08714	Putrescine + Pyruvate <=> 4-Aminobutyraldehyde + L-Alanine	putrescine:pyruvate aminotransferase

Table of KEGG human pathways containing 4-Aminobutyraldehyde

Pathway ID	Human Pathway	# of reactions
hsa01100	Metabolic pathways	4
hsa00330	Arginine and proline metabolism	3