Structure Database (LMSD)

Common Name
Melibentin
Systematic Name
3,5,6,7,8-Pentamethoxy-3',4'-methylenedioxyflavone
Synonyms
LM ID
LMPK12113350
Formula
C21H20O9
Exact Mass
Calculate m/z
416.110735
Status
Curated
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)
CRSVEURWRGBEIE-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H20O9/c1-23-16-13-14(22)18(24-2)15(10-6-7-11-12(8-10)29-9-28-11)30-17(13)20(26-4)21(27-5)19(16)25-3/h6-8H,9H2,1-5H3
SMILES (Click to copy)
C1(OC)=C(OC)C2OC(C3C=CC4OCOC=4C=3)=C(OC)C(=O)C=2C(OC)=C1OC

Other Databases

METABOLOMICS ID
FL5FGCNS0024
PubChem CID
386323

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 347.71
Topological Polar Surface Area 98.96
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 9
logP 4.13
Molar Refractivity 106.91

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Updated at
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