RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0205126
RefMet name	Casimiroin
Systematic name	6-methoxy-9-methyl-2H,8H,9H-[1,3]dioxolo[4,5-h]quinolin-8-one
Synonyms	PubChem Synonyms
Exact mass	233.068808 (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	C12H11NO4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	46003 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	DPXXJCMMMXZVSW-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Quinolones
Sub Class	Hydroxyquinolones
Distribution of Casimiroin 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 Casimiroin
External Links
Pubchem CID	124075
HMDB ID	HMDB0033349
Chemspider ID	110572
EPA CompTox	DTXCID00119747
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)