RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0052995
RefMet name	Sakuranin
Systematic name	(2S)-5-(beta-D-Glucopyranosyloxy)-4'-hydroxy-7-methoxyflavan-4-one
Synonyms	PubChem Synonyms
Exact mass	448.136950 (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	C22H24O10	View other entries in RefMet with this formula
Molecular descriptors
Molfile	27715 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C22H24O10/c1-29-12-6-15-18(13(25)8-14(30-15)10-2-4-11(24)5-3-10)16(7-12)31-22-21(28)20(27)19(26)17(9-23)32-22/h2-7,14,17, 19-24,26-28H,8-9H2,1H3
InChIKey	NEPMMBQHELYZIW-YMTXFHFDSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	COc1cc2c(C(=O)CC(c3ccc(cc3)O)O2)c(c1)OC1C(C(C(C(CO)O1)O)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Polyketides
Main Class	Flavonoids
Sub Class	Flavanones
Distribution of Sakuranin 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 Sakuranin
External Links
Pubchem CID	73607
LIPID MAPS	LMPK12140564
ChEBI ID	81054
KEGG ID	C17391
HMDB ID	HMDB0302696
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)