RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0186774
RefMet name	Xanthotoxol
Systematic name	9-hydroxy-2H-furo[3,2-g]chromen-2-one
Synonyms	PubChem Synonyms
Exact mass	202.026609 (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	C11H6O4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	43855 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	JWVYQQGERKEAHW-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	c1cc(=O)oc2c1cc1ccoc1c2O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Polyketides
Main Class	Coumarins
Sub Class	Furanocoumarins
Distribution of Xanthotoxol 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 Xanthotoxol
External Links
Pubchem CID	65090
ChEBI ID	15709
KEGG ID	C00841
HMDB ID	HMDB0029457
Chemspider ID	58600
MetaCyc ID	CPD-13041
EPA CompTox	DTXCID8096401
PhytoHub DB	PHUB000252
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)