RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0037121
RefMet name	Proclavaminic acid
Systematic name	(2S,3R)-5-amino-3-hydroxy-2-(2-oxoazetidin-1-yl)pentanoic acid
Synonyms	PubChem Synonyms
Exact mass	202.095358 (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	C8H14N2O4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	50068 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C8H14N2O4/c9-3-1-5(11)7(8(13)14)10-4-2-6(10)12/h5,7,11H,1-4,9H2,(H,13,14)/t5-,7+/m1/s1
InChIKey	NMCINKPVAOXDJH-VDTYLAMSSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C(CN)[C@H]([C@@H](C(=O)O)N1CCC1=O)O 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 Proclavaminic 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 Proclavaminic acid
External Links
Pubchem CID	194953
ChEBI ID	15425
KEGG ID	C06658
MetaCyc ID	PROCLAVAMINATE
EPA CompTox	DTXCID90213763
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)