Structure Database (LMSD)

Common Name
Pterofuran
Systematic Name
6-Hydroxy-2-(3-hydroxy-2,4-dimethoxyphenyl)benzofuran
Synonyms
LM ID
LMPK12160048
Formula
C16H14O5
Exact Mass
Calculate m/z
286.084125
Status
Active
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)
SZLVYQBMJHIYGI-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H14O5/c1-19-12-6-5-11(16(20-2)15(12)18)14-7-9-3-4-10(17)8-13(9)21-14/h3-8,17-18H,1-2H3
SMILES (Click to copy)
C1(OC)C=CC(C2OC3=CC(O)=CC=C3C=2)=C(OC)C=1O

Other Databases

CHEBI ID
178314
METABOLOMICS ID
FLII3ANS0001
PubChem CID
44260113

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 3
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 241.05
Topological Polar Surface Area 72.06
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 3.53
Molar Refractivity 78.08

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Updated at
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