Structure Database (LMSD)

Common Name
Combretol
Systematic Name
5-Hydroxy-3,3',4',5',7-pentamethoxyflavone
Synonyms
LM ID
LMPK12112794
Formula
C20H20O8
Exact Mass
Calculate m/z
388.11582
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)
SUNUQCQIFHHEOW-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H20O8/c1-23-11-8-12(21)16-13(9-11)28-18(20(27-5)17(16)22)10-6-14(24-2)19(26-4)15(7-10)25-3/h6-9,21H,1-5H3
SMILES (Click to copy)
C1(OC)=CC2OC(C3C=C(OC)C(OC)=C(OC)C=3)=C(OC)C(=O)C=2C(O)=C1

References

Taxonomy Information

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

Other Databases

Wikipedia
Combretol
CHEBI ID
70005
METABOLOMICS ID
FL5FDKNS0004
PubChem CID
12303802

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 3
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 333.98
Topological Polar Surface Area 96.59
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 8
logP 4.11
Molar Refractivity 102.45

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Updated at
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