RefMet Compound Details

MW structure	78626 (View MW Metabolite Database details)
RefMet name	Aureothin
Systematic name	2-methoxy-3,5-dimethyl-6-[(2R,4Z)-tetrahydro-4-[(2E)-2-methyl-3-(4-nitrophenyl)-2-propen-1-ylidene]-2-furanyl]-4H-pyran-4-one
SMILES	C/C(=C\c1ccc(cc1)[N+](=O)[O-])/C=C\1/C[C@H](c2c(C)c(=O)c(C)c(OC)o2)OC1   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	397.152539 (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	C22H23NO6	View other entries in RefMet with this formula
InChI	InChI=1S/C22H23NO6/c1-13(9-16-5-7-18(8-6-16)23(25)26)10-17-11-19(28-12-17)21-14(2)20(24)15(3)22(27-4)29-21/h5-10,19H,11-12H2,1-4H3 /b13-9+,17-10-/t19-/m1/s1
InChIKey	GQKXCBCSVYJUMI-WACKOAQBSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Benzenoids
Main Class	Benzenes
Sub Class	Nitrobenzenes
Pubchem CID	6569946
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)