RefMet Compound Details

RefMet ID	RM0135270
MW structure	26762 (View MW Metabolite Database details)
RefMet name	Rubone
Systematic name	(E)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILES	COc1cc(c(C(=O)/C=C/c2cc(c(cc2OC)OC)OC)c(c1)OC)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	374.136555 (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	C20H22O7	View other entries in RefMet with this formula
InChI	InChI=1S/C20H22O7/c1-23-13-9-15(22)20(19(10-13)27-5)14(21)7-6-12-8-17(25-3)18(26-4)11-16(12)24-2/h6-11,22H,1-5H3/b7-6+
InChIKey	VHCQVGQULWFQTM-VOTSOKGWSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Polyketides
Main Class	Flavonoids
Sub Class	Other flavonoids
Pubchem CID	5951499
ChEBI ID	166604
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)