RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0186766
RefMet name	Herniarin
Systematic name	7-methoxy-2H-chromen-2-one
Synonyms	PubChem Synonyms
Exact mass	176.047344 (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	C10H8O3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	44045 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	LIIALPBMIOVAHH-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	COc1ccc2ccc(=O)oc2c1 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Polyketides
Main Class	Coumarins
Sub Class	Coumarins
Distribution of Herniarin 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 Herniarin
External Links
Pubchem CID	10748
ChEBI ID	5679
KEGG ID	C09268
HMDB ID	HMDB0029758
Chemspider ID	10295
PhytoHub DB	PHUB000257
Spectral data for Herniarin standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)