Structure Database (LMSD)

Common Name
6-Demethylvignafuran
Systematic Name
6-Hydroxy-2-(4-hydroxy-2-methoxyphenyl)benzofuran
Synonyms
LM ID
LMPK12160038
Formula
C15H12O4
Exact Mass
Calculate m/z
256.07356
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Other Flavonoids [PK1216]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
QTFMQWQJMAKEOI-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C15H12O4/c1-18-14-8-11(17)4-5-12(14)15-6-9-2-3-10(16)7-13(9)19-15/h2-8,16-17H,1H3
SMILES (Click to copy)
C1(O)C=CC(C2OC3=CC(O)=CC=C3C=2)=C(OC)C=1

Other Databases

METABOLOMICS ID
FLII1ANS0003
PubChem CID
14887925

Calculated Physicochemical Properties

Heavy Atoms 19
Rings 3
Aromatic Rings 3
Rotatable Bonds 2
Van der Waals Molecular Volume 214.96
Topological Polar Surface Area 62.83
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 3.52
Molar Refractivity 71.53

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Updated at
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