RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0200627
RefMet name	Bacampicillin
Systematic name	1-[(ethoxycarbonyl)oxy]ethyl (2S,5R,6R)-6-[(2R)-2-amino-2-phenylacetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
Synonyms	PubChem Synonyms
Exact mass	465.156971 (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	C21H27N3O7S	View other entries in RefMet with this formula
Molecular descriptors
Molfile	43589 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	PFOLLRNADZZWEX-FFGRCDKISA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCOC(=O)OC(C)OC(=O)[C@H]1C(C)(C)S[C@@H]2[C@@H](C(=O)N12)NC(=O)[C@@H](c1ccccc1)N Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Beta lactams
Sub Class	Penicillins
Distribution of Bacampicillin 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 Bacampicillin
External Links
Pubchem CID	441397
ChEBI ID	2968
KEGG ID	C08122
HMDB ID	HMDB0015540
Chemspider ID	390135
EPA CompTox	DTXCID00197045
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)