RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0137480
RefMet name	Diphyllin
Systematic name	9-(1,3-benzodioxol-5-yl)-4-hydroxy-6,7-dimethoxy-3H-benzo[f]isobenzofuran-1-one
Synonyms	PubChem Synonyms
Exact mass	380.089605 (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	C21H16O7	View other entries in RefMet with this formula
Molecular descriptors
Molfile	78531 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C21H16O7/c1-24-15-6-11-12(7-16(15)25-2)20(22)13-8-26-21(23)19(13)18(11)10-3-4-14-17(5-10)28-9-27-14/h3-7,22H,8-9H2,1-2H3
InChIKey	VMEJANRODATDOF-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	COc1cc2c(cc1OC)c(c1COC(=O)c1c2c1ccc2c(c1)OCO2)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Lignans
Main Class	Arylnaphthalene lignans
Sub Class	Arylnaphthalene lignans
Distribution of Diphyllin 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 Diphyllin
External Links
Pubchem CID	100492
ChEBI ID	4645
KEGG ID	C10559
Chemspider ID	90798
EPA CompTox	DTXCID0099025
Spectral data for Diphyllin 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)