RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0186767
RefMet name	Isobergapten
Systematic name	5-methoxyfuro[2,3-h]chromen-2-one
Synonyms	PubChem Synonyms
Exact mass	216.042000 (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	C12H8O4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	74330 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	AJSPSRWWZBBIOR-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	COc1cc2c(cco2)c2c1ccc(=O)o2 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Polyketides
Main Class	Coumarins
Sub Class	Furanocoumarins
Distribution of Isobergapten 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 Isobergapten
External Links
Pubchem CID	68082
ChEBI ID	81487
HMDB ID	HMDB0302838
PhytoHub DB	PHUB000253
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)