Structure Database (LMSD)

Common Name
Wairol
Systematic Name
3-Hydroxy-7,9-dimethoxycoumestan
Synonyms
  • 7-Hydroxy-10,12-dimethoxycoumestan
LM ID
LMPK12090031
Formula
C17H12O6
Exact Mass
Calculate m/z
312.06339
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)
GYNHMEBOILXPQT-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H12O6/c1-20-9-6-12(21-2)14-13(7-9)22-16-10-4-3-8(18)5-11(10)23-17(19)15(14)16/h3-7,18H,1-2H3
SMILES (Click to copy)
C1(O)C=CC2C3OC4=CC(OC)=CC(OC)=C4C=3C(=O)OC=2C=1

Other Databases

HMDB ID
HMDB0033993
CHEBI ID
174247
METABOLOMICS ID
FLIE1LNS0003
PubChem CID
5488650

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 4
Aromatic Rings 4
Rotatable Bonds 2
Van der Waals Molecular Volume 241.24
Topological Polar Surface Area 82.04
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 6
logP 4.32
Molar Refractivity 84.64

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Updated at
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