Structure Database (LMSD)

Common Name
Quercetin 3,7-dimethyl ether 4'-sulfate
Systematic Name
Synonyms
LM ID
LMPK12112676
Formula
C17H14O10S
Exact Mass
Calculate m/z
410.030772
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)
OEKCUNHKAUIGEO-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H14O10S/c1-24-9-6-11(19)14-13(7-9)26-16(17(25-2)15(14)20)8-3-4-12(10(18)5-8)27-28(21,22)23/h3-7,18-19H,1-2H3,(H,21,22,23)
SMILES (Click to copy)
C1C=C(OS(=O)(=O)O)C(O)=CC=1C1=C(OC)C(=O)C2C(O)=CC(OC)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FDAGSS001
PubChem CID
44259647

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 3
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 318.17
Topological Polar Surface Area 152.73
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 10
logP 4.22
Molar Refractivity 96.55

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Updated at
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