Structure Database (LMSD)

Systematic Name
2,3,4,5,2',6'-Hexamethoxy-3',4'-methylenedioxychalcone
Synonyms
LM ID
LMPK12120355
Formula
C22H24O9
Exact Mass
Calculate m/z
432.142035
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Chalcones and dihydrochalcones [PK1212]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
QSWHICAMOUHPJP-BQYQJAHWSA-N
InChi (Click to copy)
InChI=1S/C22H24O9/c1-24-14-10-16-20(31-11-30-16)21(28-5)17(14)13(23)8-7-12-9-15(25-2)19(27-4)22(29-6)18(12)26-3/h7-10H,11H2,1-6H3/b8-7+
SMILES (Click to copy)
C12OCOC1=C(OC)C(C(=O)/C=C/C1C=C(OC)C(OC)=C(OC)C=1OC)=C(OC)C=2

Other Databases

CHEBI ID
196403
METABOLOMICS ID
FL1CELNS0005
PubChem CID
14332443

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 3
Aromatic Rings 2
Rotatable Bonds 9
Van der Waals Molecular Volume 388.27
Topological Polar Surface Area 95.05
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 9
logP 3.36
Molar Refractivity 111.68

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Updated at
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