Structure Database (LMSD)

Systematic Name
3,5,7,4'-Tetrahydroxy-8-C-(3-methylsuccinoyl)flavone
Synonyms
LM ID
LMPK12111983
Formula
C20H16O9
Exact Mass
Calculate m/z
400.079435
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)
YTHNLQXRJHZHMM-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H16O9/c1-8(20(27)28)6-11(22)14-12(23)7-13(24)15-16(25)17(26)18(29-19(14)15)9-2-4-10(21)5-3-9/h2-5,7-8,21,23-24,26H,6H2,1H3,(H,27,28)
SMILES (Click to copy)
C1(O)=C(C(=O)CC(C(O)=O)C)C2OC(C3C=CC(O)=CC=3)=C(O)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FAANI0006
PubChem CID
14134114

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 3
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 337.49
Topological Polar Surface Area 165.50
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 9
logP 3.48
Molar Refractivity 100.43

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Updated at
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