RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0187062
RefMet name	Isolariciresinol
Systematic name	(6R,7R,8S)-8-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-ol
Synonyms	PubChem Synonyms
Exact mass	360.157290 (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	C20H24O6	View other entries in RefMet with this formula
Molecular descriptors
Molfile	133540 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C20H24O6/c1-25-18-6-11(3-4-16(18)23)20-14-8-17(24)19(26-2)7-12(14)5-13(9-21)15(20)10-22/h3-4,6-8,13,15,20-24H,5,9-10H2,1- 2H3/t13-,15-,20-/m0/s1
InChIKey	OGFXBIXJCWAUCH-KPHUOKFYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	COc1cc(ccc1O)[C@H]1c2cc(c(cc2C[C@@H](CO)[C@@H]1CO)OC)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Lignans
Main Class	Aryltetralin lignans
Sub Class	Aryltetralin lignans
Distribution of Isolariciresinol 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 Isolariciresinol
External Links
Pubchem CID	160521
ChEBI ID	69542
HMDB ID	HMDB0301739
EPA CompTox	DTXCID60220984
PhytoHub DB	PHUB001727
ChEMBL DB	CHEMBL399512
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)