Structure Database (LMSD)

Common Name
Methylsainfuran
Systematic Name
2-(2',4'-Dimethoxyphenyl)-5-hydroxy-6-methoxybenzofuran
Synonyms
LM ID
LMPK12160044
Formula
C17H16O5
Exact Mass
Calculate m/z
300.099775
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)
XHPVKSBYQJUMTF-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H16O5/c1-19-11-4-5-12(15(8-11)20-2)16-7-10-6-13(18)17(21-3)9-14(10)22-16/h4-9,18H,1-3H3
SMILES (Click to copy)
C1(OC)=CC(OC)=C(C2OC3C=C(OC)C(O)=CC=3C=2)C=C1

Other Databases

METABOLOMICS ID
FLII1CNS0005
PubChem CID
44260111

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 3
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 258.35
Topological Polar Surface Area 61.06
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 3.83
Molar Refractivity 82.97

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Updated at
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