Structure Database (LMSD)

Common Name
Peonidin
Systematic Name
Synonyms
LM ID
LMPK12010006
Status
Active
Exact Mass
Calculate m/z
301.071215
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)
XFDQJKDGGOEYPI-UHFFFAOYSA-O
InChi (Click to copy)
InChI=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)22-16/h2-7H,1H3,(H3-,17,18,19,20)/p+1
SMILES (Click to copy)
C1(O)C=C2[O+]=C(C3=CC=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 22
Rings 3
Aromatic Rings 3
Rotatable Bonds 2
Van der Waals Molecular Volume 248.52
Topological Polar Surface Area 101.45
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 3.21
Molar Refractivity 79.27

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Created at
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Updated at
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