Structure Database (LMSD)

O O O HO OH O
Common Name
Pedicin
Systematic Name
2',5'-Dihydroxy-3',4',6'-trimethoxychalcone
Synonyms
LM ID
LMPK12120359
Formula
C18H18O6
Exact Mass
Calculate m/z
330.11034
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
PPRMAMORBLMPSR-MDZDMXLPSA-N
InChi (Click to copy)
InChI=1S/C18H18O6/c1-22-16-13(12(19)10-9-11-7-5-4-6-8-11)14(20)17(23-2)18(24-3)15(16)21/h4-10,20-21H,1-3H3/b10-9+
SMILES (Click to copy)
C1(OC)=C(O)C(OC)=C(C(=O)/C=C/C2C=CC=CC=2)C(O)=C1OC

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL1CG9NS0001
PubChem CID
5901370

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 2
Aromatic Rings 2
Rotatable Bonds 6
Van der Waals Molecular Volume 305.06
Topological Polar Surface Area 85.22
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 3.02
Molar Refractivity 89.23

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Updated at
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