Structure Database (LMSD)

Systematic Name
2-(1,3-Benzodioxol-5-yl)-7-hydroxy-3,5,6,8-tetramethoxy-4H-1-benzopyran-4-one
Synonyms
LM ID
LMPK12113355
Formula
C20H18O9
Exact Mass
Calculate m/z
402.095085
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)
MRWINNLHVMLDLR-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H18O9/c1-23-16-12-13(21)18(24-2)15(9-5-6-10-11(7-9)28-8-27-10)29-17(12)20(26-4)14(22)19(16)25-3/h5-7,22H,8H2,1-4H3
SMILES (Click to copy)
C12=C(OC)C(OC)=C(O)C(OC)=C1OC(C1=CC=C3OCOC3=C1)=C(OC)C2=O

Other Databases

CHEBI ID
188232
METABOLOMICS ID
FL5FGCNS0029
PubChem CID
11795367

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 330.41
Topological Polar Surface Area 109.96
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 9
logP 3.83
Molar Refractivity 102.02

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Updated at
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