Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK12010003
Common NamePelargonidin (W)
Systematic Name-
Synonyms-
Exact Mass
271.0607 (neutral)    Calculate m/z:
FormulaC15H11O5
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassAnthocyanidins [PK1201]
PubChem CID440832
KEGG IDC05904
HMDB IDHMDB0125089
CHEBI ID28510
InChIKeyXVFMGWDSJLBXDZ-UHFFFAOYSA-O  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15/h1
-7H,(H3-,16,17,18,19)/p+1
SMILESC1(O)C=C2[O+]=C(C3=CC=C(O)C=C3)C(O)=CC2=C(O)C=1
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms20Rings3Aromatic Rings3Rotatable Bonds1
 van der Waals
Molecular Volume
222.43Topological Polar
Surface Area
92.22Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
5
 logP3.20Molar
Refractivity
72.72