Structure Database (LMSD)

Common Name
Gancaonin O
Systematic Name
2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-6-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one
Synonyms
LM ID
LMPK12110726
Formula
C20H18O6
Exact Mass
Calculate m/z
354.11034
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]
Flavones and Flavonols [PK1211]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/
Glycyrrhiza uralensis (#74613)
Magnoliopsida (#3398)
Structure of Five New Prenylated Flavonoids L, M, N, O, and P from Aerial Parts of Glycyrrhiza uralensis,
Heterocycles, 1990

String Representations

InChiKey (Click to copy)
AFJYQKPCJLMHCC-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H18O6/c1-10(2)3-5-12-14(22)8-18-19(20(12)25)16(24)9-17(26-18)11-4-6-13(21)15(23)7-11/h3-4,6-9,21-23,25H,5H2,1-2H3
SMILES (Click to copy)
C12C(=O)C=C(C3C=CC(O)=C(O)C=3)OC=1C=C(O)C(C/C=C(\C)/C)=C2O

Other Databases

HMDB ID
HMDB0038397
CHEBI ID
175547
METABOLOMICS ID
FL3FACNI0003
PubChem CID
14604081

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 3
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 313.76
Topological Polar Surface Area 111.13
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 4.69
Molar Refractivity 97.82

Admin

Created at
-
Updated at
30th May 2025