RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0187060
RefMet name	Arctigenin
Systematic name	(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
Synonyms	PubChem Synonyms
Exact mass	372.157289 (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	C21H24O6	View other entries in RefMet with this formula
Molecular descriptors
Molfile	44200 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	NQWVSMVXKMHKTF-JKSUJKDBSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(c(c2)OC)O)cc1OC Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Lignans
Main Class	Lignan lactones
Sub Class	Lignan lactones
Distribution of Arctigenin 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 Arctigenin
External Links
Pubchem CID	64981
ChEBI ID	79
KEGG ID	C10545
HMDB ID	HMDB0030087
Chemspider ID	58506
PhytoHub DB	PHUB001720
Spectral data for Arctigenin standards
NP-MRD ID(NMR)	View NMR spectra
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)