Structure Database (LMSD)

Common Name
Quercetin 3-O-sulfate
Systematic Name
Synonyms
LM ID
LMPK12112304
Formula
C15H10O10S
Exact Mass
Calculate m/z
381.999472
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)
DNAYVNOVGHZZLH-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C15H10O10S/c16-7-4-10(19)12-11(5-7)24-14(6-1-2-8(17)9(18)3-6)15(13(12)20)25-26(21,22)23/h1-5,16-19H,(H,21,22,23)
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(O)C(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

KEGG ID
C00616
CHEBI ID
17730
METABOLOMICS ID
FL5FACNSS001
PubChem CID
5280362

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 3
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 283.57
Topological Polar Surface Area 174.73
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 10
logP 3.62
Molar Refractivity 86.77

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Updated at
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