RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0161696
RefMet name	Deoxyamidinoproclavaminic acid
Systematic name	(2S)-5-carbamimidamido-2-(2-oxoazetidin-1-yl)pentanoic acid
Synonyms	PubChem Synonyms
Exact mass	228.122241 (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	C9H16N4O3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	50069 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C9H16N4O3/c10-9(11)12-4-1-2-6(8(15)16)13-5-3-7(13)14/h6H,1-5H2,(H,15,16)(H4,10,11,12)/t6-/m0/s1
InChIKey	UYADDEKIZFRINK-LURJTMIESA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C(C[C@@H](C(=O)O)N1CCC1=O)CNC(=N)N Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Beta lactams
Sub Class	Beta lactams
Distribution of Deoxyamidinoproclavaminic 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 Deoxyamidinoproclavaminic acid
External Links
Pubchem CID	441123
ChEBI ID	15426
KEGG ID	C06656
MetaCyc ID	DEOXYAMIDINOPROCLAVAMINATE
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)