Structure Database (LMSD)

Common Name
Quercetin 3,3'-di-O-sulfate
Systematic Name
Synonyms
LM ID
LMPK12112308
Formula
C15H10O13S2
Exact Mass
Calculate m/z
461.956289
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)
CVENNDDRCHLONB-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C15H10O13S2/c16-7-4-9(18)12-11(5-7)26-14(15(13(12)19)28-30(23,24)25)6-1-2-8(17)10(3-6)27-29(20,21)22/h1-5,16-18H,(H,20,21,22)(H,23,24,25)
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(OS(=O)(=O)O)C(O)=CC=3)=C(OS(O)(=O)=O)C(=O)C=2C(O)=C1

Other Databases

KEGG ID
C01155
CHEBI ID
17875
METABOLOMICS ID
FL5FACNSS005
PubChem CID
5280402

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

Admin

Created at
-
Updated at
-