RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0137429
RefMet name	Valclavam
Systematic name	2-[(2-amino-3-methyl-butanoyl)amino]-3-hydroxy-4-[(3S,5S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]butanoic acid
Synonyms	PubChem Synonyms
Exact mass	329.158685 (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	C14H23N3O6	View other entries in RefMet with this formula
Molecular descriptors
Molfile	71348 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C14H23N3O6/c1-6(2)11(15)13(20)16-12(14(21)22)8(18)3-7-5-17-9(19)4-10(17)23-7/h6-8,10-12,18H,3-5,15H2,1-2H3,(H,16,20)(H,21 ,22)/t7-,8?,10?,11?,12?/m0/s1
InChIKey	YCGXMNQNHBKSKZ-SCEUHDGYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(C)C(C(=O)NC(C(C[C@H]1CN2C(=O)CC2O1)O)C(=O)O)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 Valclavam 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 Valclavam
External Links
Pubchem CID	118701744
ChEBI ID	9920
KEGG ID	C06668
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)