Structure Database (LMSD)

Common Name
Wedelolactone
Systematic Name
1,8,9-Trihydroxy-3-methoxycoumestan
Synonyms
  • 5,11,12-Trihydroxy-7-methoxycoumestan
LM ID
LMPK12090046
Formula
C16H10O7
Exact Mass
Calculate m/z
314.042655
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Coumestan flavonoids [PK1209]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
XQDCKJKKMFWXGB-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H10O7/c1-21-6-2-10(19)14-12(3-6)23-16(20)13-7-4-8(17)9(18)5-11(7)22-15(13)14/h2-5,17-19H,1H3
SMILES (Click to copy)
C1(OC)=CC2OC(=O)C3C4C=C(O)C(O)=CC=4OC=3C=2C(O)=C1

Other Databases

Wikipedia
Wedelolactone
KEGG ID
C10541
CHEBI ID
10037
METABOLOMICS ID
FLIECCNS0001
PubChem CID
5281813
Cayman ID
11796
GuidePharm ID
5551

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 4
Aromatic Rings 4
Rotatable Bonds 1
Van der Waals Molecular Volume 232.73
Topological Polar Surface Area 113.27
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 3.72
Molar Refractivity 81.42

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Updated at
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