Structure Database (LMSD)

Systematic Name
6'-Hydroxy-2,3,4,5,2',3',4'-heptamethoxychalcone
Synonyms
LM ID
LMPK12120351
Formula
C22H26O9
Exact Mass
Calculate m/z
434.157685
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)
DZPUYWIGWGXFFP-CMDGGOBGSA-N
InChi (Click to copy)
InChI=1S/C22H26O9/c1-25-15-10-12(18(27-3)22(31-7)20(15)29-5)8-9-13(23)17-14(24)11-16(26-2)19(28-4)21(17)30-6/h8-11,24H,1-7H3/b9-8+
SMILES (Click to copy)
C1(OC)=C(OC)C(OC)=C(C(=O)/C=C/C2C=C(OC)C(OC)=C(OC)C=2OC)C(O)=C1

Other Databases

CHEBI ID
179357
METABOLOMICS ID
FL1CELNS0001
PubChem CID
13834106

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 2
Aromatic Rings 2
Rotatable Bonds 10
Van der Waals Molecular Volume 400.63
Topological Polar Surface Area 101.91
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 9
logP 3.35
Molar Refractivity 113.78

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Updated at
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