Structure database (LMSD)

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LM IDLMPK12010004
Common NameMalvidin (W)
Systematic Name-
Synonyms-
Exact Mass
331.0818 (neutral)    Calculate m/z:
FormulaC17H15O7
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassAnthocyanidins [PK1201]
PubChem CID159287
KEGG IDC08716
HMDB IDHMDB0131420
InChIKeyKZMACGJDUUWFCH-UHFFFAOYSA-O  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)16(14)21)17-12(20)7-10-11(19)5-9(18)6-1
3(10)24-17/h3-7H,1-2H3,(H3-,18,19,20,21)/p+1
SMILESC1(O)C=C2[O+]=C(C3=CC(OC)=C(O)C(OC)=C3)C(O)=CC2=C(O)C=1
MS SpectraView MoNA MS spectra     
Ion mobilityView Ion mobility data
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms24Rings3Aromatic Rings3Rotatable Bonds3
 van der Waals
Molecular Volume
274.61Topological Polar
Surface Area
110.68Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
7
 logP3.22Molar
Refractivity
85.82