Structure Database (LMSD)

Common Name
5-Demethylmelibentin
Systematic Name
5-Hydroxy-3,6,7,8-tetramethoxy-3',4'-methylenedioxyflavone
Synonyms
LM ID
LMPK12113349
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)
PRTCFQOQYWNVJL-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H18O9/c1-23-17-13(21)12-14(22)18(24-2)20(26-4)19(25-3)16(12)29-15(17)9-5-6-10-11(7-9)28-8-27-10/h5-7,22H,8H2,1-4H3
SMILES (Click to copy)
C1(OC)=C(OC)C2OC(C3C=CC4OCOC=4C=3)=C(OC)C(=O)C=2C(O)=C1OC

Other Databases

METABOLOMICS ID
FL5FGCNS0023
PubChem CID
633621

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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