RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0118293
RefMet name	Benzoxazolinate
Systematic name	7-methoxy-2-methylene-3-oxo-4H-1,4-benzoxazine-5-carboxylic acid
Synonyms	PubChem Synonyms
Exact mass	235.048072 (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	C11H9NO5	View other entries in RefMet with this formula
Molecular descriptors
Molfile	70491 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C11H9NO5/c1-5-10(13)12-9-7(11(14)15)3-6(16-2)4-8(9)17-5/h3-4H,1H2,2H3,(H,12,13)(H,14,15)
InChIKey	INZXOXPPCUXFBP-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C=c1c(=O)[nH]c2c(cc(cc2o1)OC)C(=O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Benzoxazines
Sub Class	Benzoxazinones
Distribution of Benzoxazolinate 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 Benzoxazolinate
External Links
Pubchem CID	5281925
ChEBI ID	1374
KEGG ID	C11468
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)