RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0138961
RefMet name	Enterodiol
Systematic name	(2R,3R)-2,3-bis[(3-hydroxyphenyl)methyl]butane-1,4-diol
Synonyms	PubChem Synonyms
Exact mass	302.151810 (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	C18H22O4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	38725 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C18H22O4/c19-11-15(7-13-3-1-5-17(21)9-13)16(12-20)8-14-4-2-6-18(22)10-14/h1-6,9-10,15-16,19-22H,7-8,11-12H2/t15-,16-/m0/s 1
InChIKey	DWONJCNDULPHLV-HOTGVXAUSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	c1cc(C[C@@H](CO)[C@@H](Cc2cccc(c2)O)CO)cc(c1)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Lignans
Main Class	Dibenzylbutane lignans
Sub Class	Dibenzylbutane lignans
Distribution of Enterodiol 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 Enterodiol
External Links
Pubchem CID	115089
ChEBI ID	81556
KEGG ID	C18166
HMDB ID	HMDB0005056
Chemspider ID	102992
PhytoHub DB	PHUB001386
Spectral data for Enterodiol standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)