Structure Database (LMSD)

Common Name
Isokaempferide
Systematic Name
5,7,4'-trihydroxy-3-methoxyflavone
Synonyms
  • Kaempferol 3-methyl ether
LM ID
LMPK12112688
Formula
C16H12O6
Exact Mass
Calculate m/z
300.06339
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)
VJJZJBUCDWKPLC-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H12O6/c1-21-16-14(20)13-11(19)6-10(18)7-12(13)22-15(16)8-2-4-9(17)5-3-8/h2-7,17-19H,1H3
SMILES (Click to copy)
C1(O)=CC2OC(C3C=CC(O)=CC=3)=C(OC)C(=O)C=2C(O)=C1

Other Databases

KEGG ID
C05902
CHEBI ID
1579
METABOLOMICS ID
FL5FDANS0001
PubChem CID
5280862

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 3
Aromatic Rings 3
Rotatable Bonds 2
Van der Waals Molecular Volume 247.20
Topological Polar Surface Area 100.13
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 3.49
Molar Refractivity 79.57

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