RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0137222
RefMet name	Propanoylagmatine
Systematic name	N-(4-guanidinobutyl)propanamide
Synonyms	PubChem Synonyms
Exact mass	186.148061 (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	C8H18N4O	View other entries in RefMet with this formula
Molecular descriptors
Molfile	68566 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C8H18N4O/c1-2-7(13)11-5-3-4-6-12-8(9)10/h2-6H2,1H3,(H,11,13)(H4,9,10,12)
InChIKey	WVTOFVPEEGNUHR-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCC(=O)NCCCCN=C(N)N Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic acids
Main Class	Carboxylic acids
Sub Class	Carboxylic acids
Distribution of Propanoylagmatine 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 Propanoylagmatine
External Links
Pubchem CID	439760
ChEBI ID	8480
KEGG ID	C02581
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)