Structure Database (LMSD)

Common Name
Gancaonin O
Systematic Name
Synonyms
LM ID
LMPK12110726
Formula
C20H18O6
Exact Mass
Calculate m/z
354.11034
Status
Active
Show lipids differing only in stereochemistry/bond geometry

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/

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

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Updated at
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