Structure Database (LMSD)

Common Name
Quercetin 3-glucoside-3'-sulfate
Systematic Name
Synonyms
LM ID
LMPK12112280
Formula
C21H20O15S
Exact Mass
Calculate m/z
544.052296
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

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)
YXZPJASIVFGNHX-QSOFNFLRSA-N
InChi (Click to copy)
InChI=1S/C21H20O15S/c22-6-13-15(26)17(28)18(29)21(34-13)35-20-16(27)14-10(25)4-8(23)5-12(14)33-19(20)7-1-2-9(24)11(3-7)36-37(30,31)32/h1-5,13,15,17-18,21-26,28-29H,6H2,(H,30,31,32)/t13-,15-,17+,18-,21+/m1/s1
SMILES (Click to copy)
C1C(OS(=O)(=O)O)=C(O)C=CC=1C1=C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C(=O)C2C(O)=CC(O)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FACGSS005
PubChem CID
5323558

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 4
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 418.96
Topological Polar Surface Area 255.95
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 15
logP 2.81
Molar Refractivity 122.55

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Created at
-
Updated at
20th Dec 2021