Structure Database (LMSD)

Common Name
Quercetin 3-sulfate-7-alpha-arabinopyranoside
Systematic Name
Synonyms
LM ID
LMPK12112278
Formula
C20H18O14S
Exact Mass
Calculate m/z
514.041732
Status
Curated
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)
XPYREWKWNDJMCU-IEGSVRCHSA-N
InChi (Click to copy)
InChI=1S/C20H18O14S/c21-9-2-1-7(3-10(9)22)18-19(34-35(28,29)30)16(26)14-11(23)4-8(5-13(14)33-18)32-20-17(27)15(25)12(24)6-31-20/h1-5,12,15,17,20-25,27H,6H2,(H,28,29,30)/t12-,15-,17+,20-/m0/s1
SMILES (Click to copy)
C1C=C(O)C(O)=CC=1C1=C(OS(=O)(=O)O)C(=O)C2C(O)=CC(O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)CO3)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FACGSS003
PubChem CID
44259322

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 4
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 392.87
Topological Polar Surface Area 235.72
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 14
logP 3.16
Molar Refractivity 116.03

Admin

Created at
-
Updated at
26th Dec 2021