RefMet Compound Details

MW structure	26303 (View MW Metabolite Database details)
RefMet name	Gossypetin 8-glucoside-3-sulfate
Systematic name	[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]hydrogensulfate
SMILES	c1cc(c(cc1c1c(c(=O)c2c(cc(c(c2o1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)OS(=O)(=O)O)O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	560.047213 (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	C21H20O16S	View other entries in RefMet with this formula
InChI	InChI=1S/C21H20O16S/c22-5-11-13(27)15(29)16(30)21(34-11)36-18-10(26)4-9(25)12-14(28)20(37-38(31,32)33)17(35-19(12)18)6-1-2-7(23)8( 24)3-6/h1-4,11,13,15-16,21-27,29-30H,5H2,(H,31,32,33)/t11?,13-,15+,16?,21+/m1/s1
InChIKey	DMAOYRIREVHKFQ-DLBNBXSVSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Polyketides
Main Class	Flavonoids
Sub Class	Flavones and Flavonols
Pubchem CID	44260019
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)