Structure Database (LMSD)

Common Name
Malvidin
Systematic Name
Synonyms
LM ID
LMPK12010004
Status
Active
Exact Mass
Calculate m/z
331.08178
Formula




Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
KZMACGJDUUWFCH-UHFFFAOYSA-O
InChi (Click to copy)
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
SMILES (Click to copy)
C1(O)C=C2[O+]=C(C3=CC(OC)=C(O)C(OC)=C3)C(O)=CC2=C(O)C=1

References

Other Databases

Wikipedia
KEGG ID
HMDB ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 3
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 274.61
Topological Polar Surface Area 110.68
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 3.22
Molar Refractivity 85.82

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Created at
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Updated at
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