RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0186782
RefMet name	Isoxanthohumol
Systematic name	7-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
Synonyms	PubChem Synonyms
Exact mass	354.146725 (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	C21H22O5	View other entries in RefMet with this formula
Molecular descriptors
Molfile	27704 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	YKGCBLWILMDSAV-SFHVURJKSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(=CCc1c(cc(c2C(=O)C[C@@H](c3ccc(cc3)O)Oc12)OC)O)C Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Polyketides
Main Class	Flavonoids
Sub Class	Flavanones
Distribution of Isoxanthohumol 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 Isoxanthohumol
External Links
Pubchem CID	9928523
LIPID MAPS	LMPK12140553
ChEBI ID	171798
HMDB ID	HMDB0034048
Chemspider ID	447736
Spectral data for Isoxanthohumol standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)