RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0043380
RefMet name	Puerarin
Systematic name	8-beta-D-glucopyranosyl-7-hydroxy-3-(4-hydroxyphenyl)-4H-1-Benzopyran-4-one
Synonyms	PubChem Synonyms
Exact mass	416.110735 (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	C21H20O9	View other entries in RefMet with this formula
Molecular descriptors
Molfile	70444 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21- 24,26-28H,7H2/t14-,17-,18+,19-,21+/m1/s1
InChIKey	HKEAFJYKMMKDOR-VPRICQMDSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	c1cc(ccc1c1coc2c(ccc(c2[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O)c1=O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Polyketides
Main Class	Flavonoids
Sub Class	Isoflavones
Distribution of Puerarin 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 Puerarin
External Links
Pubchem CID	5281807
LIPID MAPS	LMPK12050005
ChEBI ID	8633
KEGG ID	C10524
HMDB ID	HMDB0240265
Spectral data for Puerarin standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)