Structure Database (LMSD)

Common Name
Quercetin 3,7,4'-tri-O-sulfate
Systematic Name
Synonyms
LM ID
LMPK12112311
Formula
C15H10O16S3
Exact Mass
Calculate m/z
541.913106
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)
OHGDJKUWKHBWFH-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C15H10O16S3/c16-8-3-6(1-2-10(8)30-33(22,23)24)14-15(31-34(25,26)27)13(18)12-9(17)4-7(5-11(12)28-14)29-32(19,20)21/h1-5,16-17H,(H,19,20,21)(H,22,23,24)(H,25,26,27)
SMILES (Click to copy)
C1(OS(O)(=O)=O)=CC2OC(C3C=C(O)C(OS(O)(=O)=O)=CC=3)=C(OS(O)(=O)=O)C(=O)C=2C(O)=C1

Other Databases

KEGG ID
C03898
CHEBI ID
28167
METABOLOMICS ID
FL5FACNSS008
PubChem CID
5280632

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 3
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 373.33
Topological Polar Surface Area 261.47
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 16
logP 5.07
Molar Refractivity 107.61

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Updated at
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