RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0187039
RefMet name	Nobiletin
Systematic name	2-(3,4-dimethoxyphenyl)-5,6,7,8-tetramethoxychromen-4-one
Synonyms	PubChem Synonyms
Exact mass	402.131470 (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	C21H22O8	View other entries in RefMet with this formula
Molecular descriptors
Molfile	24551 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	MRIAQLRQZPPODS-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	COc1ccc(cc1OC)c1cc(=O)c2c(c(c(c(c2o1)OC)OC)OC)OC Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Polyketides
Main Class	Flavonoids
Sub Class	Flavones
Distribution of Nobiletin 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 Nobiletin
External Links
Pubchem CID	72344
LIPID MAPS	LMPK12111468
ChEBI ID	7602
KEGG ID	C10112
HMDB ID	HMDB0029540
Chemspider ID	65283
EPA CompTox	DTXCID40119766
PhytoHub DB	PHUB000901
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)