Structure Database (LMSD)

Common Name
Quercetin 7,3',4'-trimethyl ether 3-sulfate
Systematic Name
Synonyms
LM ID
LMPK12112657
Formula
C18H16O10S
Exact Mass
Calculate m/z
424.046422
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)
RRGDPLTYDHRBNH-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H16O10S/c1-24-10-7-11(19)15-14(8-10)27-17(18(16(15)20)28-29(21,22)23)9-4-5-12(25-2)13(6-9)26-3/h4-8,19H,1-3H3,(H,21,22,23)
SMILES (Click to copy)
C1C=C(OC)C(OC)=CC=1C1=C(OS(=O)(=O)O)C(=O)C2C(O)=CC(OC)=CC=2O1

Other Databases

CHEBI ID
186799
METABOLOMICS ID
FL5FCFGSS001
PubChem CID
44259630

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 3
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 335.47
Topological Polar Surface Area 141.73
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 10
logP 4.52
Molar Refractivity 101.43

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Updated at
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