Structure Database (LMSD)

Common Name
Quercetin 3'-O-sulfate
Systematic Name
Synonyms
LM ID
LMPK12112306
Status
Active
Exact Mass
Calculate m/z
381.999472
Formula
C15H10O10S
Show lipids differing only in stereochemistry/bond geometry
Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

String Representations

InChiKey (Click to copy)
OSCLBBUATYLBQA-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C15H10O10S/c16-7-4-9(18)12-11(5-7)24-15(14(20)13(12)19)6-1-2-8(17)10(3-6)25-26(21,22)23/h1-5,16-18,20H,(H,21,22,23)
SMILES (Click to copy)
C1(O)=CC2OC(C3C=CC(O)=C(OS(O)(=O)=O)C=3)=C(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

HMDB ID
HMDB0041770
METABOLOMICS ID
FL5FACNSS003
PubChem CID
21676162

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

Admin

Created at
-
Updated at
-