Structure Database (LMSD)

Common Name
Kaempferol 3-O-sulfate
Systematic Name
Synonyms
LM ID
LMPK12111997
Formula
C15H10O9S
Exact Mass
Calculate m/z
366.004557
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

String Representations

InChiKey (Click to copy)
VOYLAWHADGDBIE-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C15H10O9S/c16-8-3-1-7(2-4-8)14-15(24-25(20,21)22)13(19)12-10(18)5-9(17)6-11(12)23-14/h1-6,16-18H,(H,20,21,22)
SMILES (Click to copy)
C1(O)=CC2OC(C3C=CC(O)=CC=3)=C(OS(O)(=O)=O)C(=O)C=2C(O)=C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

Other Databases

CHEBI ID
193271
METABOLOMICS ID
FL5FAANSS001
PubChem CID
44259052

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 3
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 274.78
Topological Polar Surface Area 154.50
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 9
logP 3.91
Molar Refractivity 85.11

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Updated at
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