Structure database (LMSD)

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LM IDLMPK12010005
Common NamePetunidin (W)
Systematic Name-
Synonyms-
Exact Mass
317.0661 (neutral)    Calculate m/z:
FormulaC16H13O7
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassAnthocyanidins [PK1201]
PubChem CID441774
KEGG IDC08727
HMDB IDHMDB0131422
InChIKeyAFOLOMGWVXKIQL-UHFFFAOYSA-O  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C16H12O7/c1-22-14-3-7(2-11(19)15(14)21)16-12(20)6-9-10(18)4-8(17)5-13(9
)23-16/h2-6H,1H3,(H4-,17,18,19,20,21)/p+1
SMILESC1(O)C=C2[O+]=C(C3=CC(O)=C(O)C(OC)=C3)C(O)=CC2=C(O)C=1
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms23Rings3Aromatic Rings3Rotatable Bonds2
 van der Waals
Molecular Volume
257.31Topological Polar
Surface Area
121.68Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
7
 logP2.92Molar
Refractivity
80.93