RefMet Compound Details

MW structure	21966 (View MW Metabolite Database details)
RefMet name	8-Prenylafzelechin 5-methyl ether
Systematic name	(2R,3S)-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromene-3,7-diol
SMILES	CC(=CCc1c(cc(c2C[C@@H]([C@@H](c3ccc(cc3)O)Oc12)O)OC)O)C   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	356.162375 (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	C21H24O5	View other entries in RefMet with this formula
InChI	InChI=1S/C21H24O5/c1-12(2)4-9-15-17(23)11-19(25-3)16-10-18(24)20(26-21(15)16)13-5-7-14(22)8-6-13/h4-8,11,18,20,22-24H,9-10H2,1-3H3 /t18-,20+/m0/s1
InChIKey	YRVPIFONAVRLMJ-AZUAARDMSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Polyketides
Main Class	Flavonoids
Sub Class	Flavans, Flavanols and Leucoanthocyanidins
Pubchem CID	44257121
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)