Structure Database (LMSD)

Common Name
Kaempferol 3,7,4'-tri-O-sulfate
Systematic Name
Synonyms
LM ID
LMPK12112000
Formula
C15H10O15S3
Exact Mass
Calculate m/z
525.918191
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)
PCYBUYVULWMAJX-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C15H10O15S3/c16-10-5-9(29-32(21,22)23)6-11-12(10)13(17)15(30-33(24,25)26)14(27-11)7-1-3-8(4-2-7)28-31(18,19)20/h1-6,16H,(H,18,19,20)(H,21,22,23)(H,24,25,26)
SMILES (Click to copy)
C1(OS(=O)(=O)O)=CC2OC(C3C=CC(OS(O)(=O)=O)=CC=3)=C(OS(O)(=O)=O)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FAANSS004
PubChem CID
14016788

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 3
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 364.54
Topological Polar Surface Area 241.24
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 15
logP 5.36
Molar Refractivity 105.94

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Updated at
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