Structure Database (LMSD)

Common Name
Quercetin 3,7-di-O-sulfate
Systematic Name
Synonyms
LM ID
LMPK12112307
Formula
C15H10O13S2
Exact Mass
Calculate m/z
461.956289
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)
WFXOPUUONQJQRD-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C15H10O13S2/c16-8-2-1-6(3-9(8)17)14-15(28-30(23,24)25)13(19)12-10(18)4-7(5-11(12)26-14)27-29(20,21)22/h1-5,16-18H,(H,20,21,22)(H,23,24,25)
SMILES (Click to copy)
C1(OS(O)(=O)=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

CHEBI ID
187546
METABOLOMICS ID
FL5FACNSS004
PubChem CID
12988287

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 3
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 328.45
Topological Polar Surface Area 218.10
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 13
logP 4.34
Molar Refractivity 97.19

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Created at
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Updated at
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