RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0038559
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
Synonyms	PubChem Synonyms
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
Molecular descriptors
Molfile	78626 (Download molfile/View MW Metabolite Database details)
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
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)
Chemical/Biochemical Classification
Super Class	Benzenoids
Main Class	Benzenes
Sub Class	Nitrobenzenes
Distribution of Aureothin in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Aureothin
External Links
Pubchem CID	6569946
LIPID MAPS	LMPK09000036
ChEBI ID	80024
KEGG ID	C15689
Spectral data for Aureothin standards
NP-MRD ID(NMR)	View NMR spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)