RefMet Compound Details

MW structure	68246 (View MW Metabolite Database details)
RefMet name	Aloesin
Systematic name	2-acetonyl-8-glucopyranosyl-7-hydroxy-5-methylchromone
SMILES	Cc1cc(c(c2c1c(=O)cc(CC(=O)C)o2)C1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	394.126382 (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	C19H22O9	View other entries in RefMet with this formula
InChI	InChI=1S/C19H22O9/c1-7-3-10(22)14(19-17(26)16(25)15(24)12(6-20)28-19)18-13(7)11(23)5-9(27-18)4-8(2)21/h3,5,12,15-17,19-20,22,24-26 H,4,6H2,1-2H3/t12-,15-,16+,17-,19?/m1/s1
InChIKey	HKIKAXXIWJHWLY-RMXMZROCSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Polyketides
Main Class	Aromatic polyketides
Sub Class	Chromones
Pubchem CID	44237354
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)