Structure Database (LMSD)

Common Name
Kaempferol 7,4'-dimethyl ether 3-O-sulfate
Systematic Name
Synonyms
LM ID
LMPK12112596
Formula
C17H14O9S
Exact Mass
Calculate m/z
394.035857
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)
WXRZYIAUGRZZHE-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H14O9S/c1-23-10-5-3-9(4-6-10)16-17(26-27(20,21)22)15(19)14-12(18)7-11(24-2)8-13(14)25-16/h3-8,18H,1-2H3,(H,20,21,22)
SMILES (Click to copy)
C1(OC)=CC2OC(C3C=CC(OC)=CC=3)=C(OS(O)(=O)=O)C(=O)C=2C(O)=C1

Other Databases

CHEBI ID
169021
METABOLOMICS ID
FL5FCBNSS001
PubChem CID
44259575

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 3
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 309.38
Topological Polar Surface Area 132.50
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 9
logP 4.52
Molar Refractivity 94.88

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Updated at
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