Structure Database (LMSD)

Systematic Name
5,7-Dihydroxy-3,6-dimethoxy-4'-prenyloxyflavone
Synonyms
LM ID
LMPK12112853
Formula
C22H22O7
Exact Mass
Calculate m/z
398.136555
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)
IDAXSSXPTYXRHT-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H22O7/c1-12(2)9-10-28-14-7-5-13(6-8-14)20-22(27-4)19(25)17-16(29-20)11-15(23)21(26-3)18(17)24/h5-9,11,23-24H,10H2,1-4H3
SMILES (Click to copy)
C1(O)=CC2OC(C3C=CC(OC/C=C(/C)\C)=CC=3)=C(OC)C(=O)C=2C(O)=C1OC

Other Databases

CHEBI ID
178233
METABOLOMICS ID
FL5FEANI0002
PubChem CID
44259766

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 3
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 357.15
Topological Polar Surface Area 98.36
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 5.42
Molar Refractivity 109.88

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Updated at
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