Structure Database (LMSD)

O OH O O O O O
Systematic Name
2-(1,3-Benzodioxol-5-yl)-5-hydroxy-6,8-dimethoxy-4H-1-benzopyran-4-one
Synonyms
LM ID
LMPK12110109
Formula
C18H14O7
Exact Mass
Calculate m/z
342.073955
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

String Representations

InChiKey (Click to copy)
HZWMSRDLIKHCIK-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H14O7/c1-21-14-7-15(22-2)18-16(17(14)20)10(19)6-12(25-18)9-3-4-11-13(5-9)24-8-23-11/h3-7,20H,8H2,1-2H3
SMILES (Click to copy)
C12C(=O)C=C(C3C=CC4OCOC=4C=3)OC=1C(OC)=CC(OC)=C2O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

Other Databases

METABOLOMICS ID
FL3F9CNS0001
PubChem CID
44257602

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 4
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 278.23
Topological Polar Surface Area 91.50
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 7
logP 3.81
Molar Refractivity 88.92

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Updated at
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