Structure Database (LMSD)

Systematic Name
5-Hydroxy-3,8-dimethoxy-3',4'-methylenedioxy-7-prenyloxyflavone
Synonyms
LM ID
LMPK12113227
Formula
C23H22O8
Exact Mass
Calculate m/z
426.13147
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

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)
IBKHFDNXHBVBAD-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C23H22O8/c1-12(2)7-8-28-17-10-14(24)18-19(25)23(27-4)20(31-22(18)21(17)26-3)13-5-6-15-16(9-13)30-11-29-15/h5-7,9-10,24H,8,11H2,1-4H3
SMILES (Click to copy)
C1(OC/C=C(\C)/C)=C(OC)C2OC(C3C=CC4OCOC=4C=3)=C(OC)C(=O)C=2C(O)=C1

Other Databases

CHEBI ID
186727
METABOLOMICS ID
FL5FFCNI0006
PubChem CID
44260025

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 370.88
Topological Polar Surface Area 100.73
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 8
logP 5.44
Molar Refractivity 114.34

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Updated at
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