RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0128458
RefMet name	Peonidin
Systematic name	2-(4-hydroxy-3-methoxyphenyl)chromenylium-3,5,7-triol
Synonyms	PubChem Synonyms
Exact mass	301.071215 (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	C16H13O6	View other entries in RefMet with this formula
Molecular descriptors
Molfile	21386 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C16H12O6/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16/h2-7H,1H3,(H3-,17,18,19,20)/p+1
InChIKey	XFDQJKDGGOEYPI-UHFFFAOYSA-O	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	COc1cc(ccc1O)c1c(cc2c(cc(cc2[o+]1)O)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Polyketides
Main Class	Flavonoids
Sub Class	Anthocyanidins
Distribution of Peonidin in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Studies	NMDR Studies reporting Peonidin
External Links
Pubchem CID	441773
LIPID MAPS	LMPK12010006
ChEBI ID	75314
KEGG ID	C08726
HMDB ID	HMDB0125117
PhytoHub DB	PHUB002694
Spectral data for Peonidin standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)