RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0136938
RefMet name	Pinoresinol
Systematic name	(7alpha,7'alpha,8alpha,8'alpha)-3,3'-dimethoxy-7,9':7',9-diepoxylignane-4,4'-diol
Synonyms	PubChem Synonyms
Exact mass	358.141638 (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	C20H22O6	View other entries in RefMet with this formula
Molecular descriptors
Molfile	52793 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3 /t13-,14-,19+,20+/m0/s1
InChIKey	HGXBRUKMWQGOIE-AFHBHXEDSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	COc1cc(ccc1O)[C@@H]1[C@H]2CO[C@H](c3ccc(c(c3)OC)O)[C@H]2CO1 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Lignans
Main Class	Furanoid lignans
Sub Class	Furanoid lignans
Distribution of Pinoresinol in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Studies	NMDR Studies reporting Pinoresinol
External Links
Pubchem CID	73399
ChEBI ID	40
KEGG ID	C05366
HMDB ID	HMDB0301807
MetaCyc ID	CPD-8905
Spectral data for Pinoresinol standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)