RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0186761
RefMet name	Prunetin
Systematic name	5,4'-Dihydroxy-7-methoxyisoflavone
Synonyms	PubChem Synonyms
Exact mass	284.068475 (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	C16H12O5	View other entries in RefMet with this formula
Molecular descriptors
Molfile	22490 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	KQMVAGISDHMXJJ-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	COc1cc(c2c(c1)occ(c1ccc(cc1)O)c2=O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Polyketides
Main Class	Flavonoids
Sub Class	Isoflavonoids
Distribution of Prunetin 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 Prunetin
External Links
Pubchem CID	5281804
LIPID MAPS	LMPK12050353
ChEBI ID	8600
KEGG ID	C10521
HMDB ID	HMDB0034127
Chemspider ID	4445116
MetaCyc ID	CPD-3521
EPA CompTox	DTXCID102530
PhytoHub DB	PHUB000230
Spectral data for Prunetin standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)