RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0135180
RefMet name	Malvidin
Systematic name	2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3,5,7-triol
Synonyms	PubChem Synonyms
Exact mass	331.081780 (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	C17H15O7	View other entries in RefMet with this formula
Molecular descriptors
Molfile	21384 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)16(14)21)17-12(20)7-10-11(19)5-9(18)6-13(10)24-17/h3-7H,1-2H3,(H3-,18,19,20,21)/p+1
InChIKey	KZMACGJDUUWFCH-UHFFFAOYSA-O	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	COc1cc(cc(c1O)OC)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 Malvidin 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 Malvidin
External Links
Pubchem CID	159287
LIPID MAPS	LMPK12010004
ChEBI ID	6674
KEGG ID	C08716
HMDB ID	HMDB0131420
EPA CompTox	DTXCID6069113
PhytoHub DB	PHUB001455
Spectral data for Malvidin standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)