Structure Database (LMSD)

Common Name
Quercetin 7,4'-disulfate
Systematic Name
Synonyms
LM ID
LMPK12112314
Formula
C15H10O12S3
Exact Mass
Calculate m/z
477.933446
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)
UWLXYQWGCWNLEY-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C15H10O12S3/c16-8-3-6(1-2-10(8)27-29(20,21)22)15-14(19)13(18)12-9(17)4-7(5-11(12)25-15)26-30(23,24)28/h1-5,16-17,19H,(H,20,21,22)(H,23,24,28)
SMILES (Click to copy)
C1C=C(OS(=O)(=O)O)C(O)=CC=1C1=C(O)C(=O)C2C(O)=CC(OS(=O)(=O)S)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FACNSS011
PubChem CID
44259330

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 3
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 338.17
Topological Polar Surface Area 197.87
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 12
logP 4.54
Molar Refractivity 103.68

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Updated at
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