Structure Database (LMSD)

Common Name
Gancaonin I
Systematic Name
5-(3-Methyl-2-butenyl)-2-(2,4-dihydroxyphenyl)-4,6-dimethoxybenzofuran
Synonyms
LM ID
LMPK12160046
Formula
C21H22O5
Exact Mass
Calculate m/z
354.146725
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

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/
Glycyrrhiza (#46347)
Magnoliopsida (#3398)
Structures of six isoprenoid-substituted flavonoids, gancaonins F, G, H, I, glycyrol, and isoglycyrol from Xibei licorice (Glycyrrhiza sp.),
Heterocycles, 1989

String Representations

InChiKey (Click to copy)
DKVBYQAVNNRVNN-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H22O5/c1-12(2)5-7-15-18(24-3)11-20-16(21(15)25-4)10-19(26-20)14-8-6-13(22)9-17(14)23/h5-6,8-11,22-23H,7H2,1-4H3
SMILES (Click to copy)
C1(O)=CC=C(C2OC3C=C(OC)C(C/C=C(\C)/C)=C(OC)C=3C=2)C(O)=C1

Other Databases

HMDB ID
HMDB0038756
CHEBI ID
69099
METABOLOMICS ID
FLII1LNI0002
PubChem CID
480777

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

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Created at
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Updated at
17th Apr 2025