Structure Database (LMSD)

Systematic Name
4'-Hydroxy-5-methoxy-7-(3-methyl-2,3-epoxybutoxy)flavone
Synonyms
LM ID
LMPK12110955
Formula
C21H20O6
Exact Mass
Calculate m/z
368.12599
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)
OBWXJUKMULORIR-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H20O6/c1-21(2)19(27-21)11-25-14-8-17(24-3)20-15(23)10-16(26-18(20)9-14)12-4-6-13(22)7-5-12/h4-10,19,22H,11H2,1-3H3
SMILES (Click to copy)
C1(OCC2C(C)(C)O2)=CC2OC(C3C=CC(O)=CC=3)=CC(=O)C=2C(OC)=C1

Other Databases

METABOLOMICS ID
FL3FBANI0001
PubChem CID
44258305

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 4
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 321.34
Topological Polar Surface Area 81.43
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 6
logP 5.49
Molar Refractivity 102.21

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Updated at
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