Structure Database (LMSD)

Common Name
Ambofuranol
Systematic Name
6-Hydroxy-2-(2-hydroxy-4-methoxyphenyl)-3-methoxy-5-prenylbenzofuran
Synonyms
LM ID
LMPK12160035
Formula
C21H22O5
Exact Mass
Calculate m/z
354.146725
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)
CRFPSPZXZWQQHE-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H22O5/c1-12(2)5-6-13-9-16-19(11-17(13)22)26-21(20(16)25-4)15-8-7-14(24-3)10-18(15)23/h5,7-11,22-23H,6H2,1-4H3
SMILES (Click to copy)
C1(OC)C=CC(C2OC3=CC(O)=C(C/C=C(\C)/C)C=C3C=2OC)=C(O)C=1

Other Databases

METABOLOMICS ID
FLII1ANI0001
PubChem CID
44260108

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 3
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 324.91
Topological Polar Surface Area 72.06
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 5.04
Molar Refractivity 101.22

Admin

Created at
-
Updated at
-