RefMet Compound Details

MW structure	23810 (View MW Metabolite Database details)
RefMet name	Demethyltorosaflavone D
Systematic name	(E)-3-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]prop-2-enoic acid
SMILES	c1cc(c(cc1c1cc(=O)c2c(cc(c(/C=C/C(=O)O)c2O)O)o1)O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	356.053220 (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	C18H12O8	View other entries in RefMet with this formula
InChI	InChI=1S/C18H12O8/c19-10-3-1-8(5-12(10)21)14-7-13(22)17-15(26-14)6-11(20)9(18(17)25)2-4-16(23)24/h1-7,19-21,25H,(H,23,24)/b4-2+
InChIKey	WDORQCNPRNPVNA-DUXPYHPUSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Polyketides
Main Class	Flavonoids
Sub Class	Flavones and Flavonols
Pubchem CID	44258148
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)