RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0033891
RefMet name	Enterolactone
Systematic name	(3R,4R)-3,4-bis[(3-hydroxyphenyl)methyl]tetrahydrofuran-2-one
Synonyms	PubChem Synonyms
Exact mass	298.120510 (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	C18H18O4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	78577 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C18H18O4/c19-15-5-1-3-12(8-15)7-14-11-22-18(21)17(14)10-13-4-2-6-16(20)9-13/h1-6,8-9,14,17,19-20H,7,10-11H2/t14-,17+/m0/s 1
InChIKey	HVDGDHBAMCBBLR-WMLDXEAASA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	c1cc(C[C@H]2COC(=O)[C@@H]2Cc2cccc(c2)O)cc(c1)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Lignans
Main Class	Furanoid lignans
Sub Class	Tetrahydrofuran lignans
Distribution of Enterolactone 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 Enterolactone
External Links
Pubchem CID	10685477
ChEBI ID	81555
KEGG ID	C18165
HMDB ID	HMDB0006101
EPA CompTox	DTXCID60210269
Spectral data for Enterolactone standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)