RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0135244
RefMet name	Swertiajaponin
Systematic name	6-beta-D-glucopyranosyl-3',4',5-trihydroxy-7-methoxyflavone
Synonyms	PubChem Synonyms
Exact mass	462.116215 (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	C22H22O11	View other entries in RefMet with this formula
Molecular descriptors
Molfile	24113 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C22H22O11/c1-31-13-6-14-16(11(26)5-12(32-14)8-2-3-9(24)10(25)4-8)19(28)17(13)22-21(30)20(29)18(27)15(7-23)33-22/h2-6,15,1 8,20-25,27-30H,7H2,1H3/t15?,18-,20+,21?,22+/m1/s1
InChIKey	DLVLXOYLQKCAME-DGHBBABESA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	COc1cc2c(c(=O)cc(c3ccc(c(c3)O)O)o2)c(c1[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Polyketides
Main Class	Flavonoids
Sub Class	Flavones
Distribution of Swertiajaponin 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 Swertiajaponin
External Links
Pubchem CID	44258368
LIPID MAPS	LMPK12111030
ChEBI ID	9369
KEGG ID	C10187
HMDB ID	HMDB0030568
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)