Structure database (LMSD)

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LM IDLMPK12010006
Common NamePeonidin (W)
Systematic Name-
Synonyms-
Exact Mass
301.0712 (neutral)    Calculate m/z:
FormulaC16H13O6
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassAnthocyanidins [PK1201]
PubChem CID441773
KEGG IDC08726
HMDB IDHMDB0125117
InChIKeyXFDQJKDGGOEYPI-UHFFFAOYSA-O  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=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)2
2-16/h2-7H,1H3,(H3-,17,18,19,20)/p+1
SMILESC1(O)C=C2[O+]=C(C3=CC=C(O)C(OC)=C3)C(O)=CC2=C(O)C=1
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms22Rings3Aromatic Rings3Rotatable Bonds2
 van der Waals
Molecular Volume
248.52Topological Polar
Surface Area
101.45Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
6
 logP3.21Molar
Refractivity
79.27