Structure Database (LMSD)

Systematic Name
2,2'-Dihydroxy-3,4,5,6'-tetramethoxy-3',4'-methylenedioxychalcone
Synonyms
LM ID
LMPK12120353
Formula
C20H20O9
Exact Mass
Calculate m/z
404.110735
Status
Active
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)
ILKANIJAWAXWLU-AATRIKPKSA-N
InChi (Click to copy)
InChI=1S/C20H20O9/c1-24-12-8-14-18(29-9-28-14)17(23)15(12)11(21)6-5-10-7-13(25-2)19(26-3)20(27-4)16(10)22/h5-8,22-23H,9H2,1-4H3/b6-5+
SMILES (Click to copy)
C12OCOC1=C(O)C(C(=O)/C=C/C1C=C(OC)C(OC)=C(OC)C=1O)=C(OC)C=2

Other Databases

METABOLOMICS ID
FL1CELNS0003
PubChem CID
42607632

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 3
Aromatic Rings 2
Rotatable Bonds 7
Van der Waals Molecular Volume 353.67
Topological Polar Surface Area 117.05
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 9
logP 2.76
Molar Refractivity 101.91

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Updated at
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