Structure Database (LMSD)

Common Name
8-Desmethyleucalyptin
Systematic Name
5-Hydroxy-7,4'-dimethoxy-6-methylflavone
Synonyms
  • 8-Demethyleucalyptin
LM ID
LMPK12111027
Formula
C18H16O5
Exact Mass
Calculate m/z
312.099775
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)
QPWOSZAYIILLKU-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H16O5/c1-10-14(22-3)9-16-17(18(10)20)13(19)8-15(23-16)11-4-6-12(21-2)7-5-11/h4-9,20H,1-3H3
SMILES (Click to copy)
C1(OC)=CC2OC(C3C=CC(OC)=CC=3)=CC(=O)C=2C(O)=C1C

Other Databases

HMDB ID
HMDB0036411
CHEBI ID
174987
METABOLOMICS ID
FL3FCBNM0001
PubChem CID
15715157

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 3
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 273.01
Topological Polar Surface Area 68.90
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 4.39
Molar Refractivity 87.53

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Updated at
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