Structure Database (LMSD)

Common Name
Quercetin 3,7,3',4'-tetra-O-sulfate
Systematic Name
Synonyms
LM ID
LMPK12112313
Formula
C15H10O19S4
Exact Mass
Calculate m/z
621.869923
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)
OMQGPSILOWIPLU-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C15H10O19S4/c16-8-4-7(31-35(18,19)20)5-11-12(8)13(17)15(34-38(27,28)29)14(30-11)6-1-2-9(32-36(21,22)23)10(3-6)33-37(24,25)26/h1-5,16H,(H,18,19,20)(H,21,22,23)(H,24,25,26)(H,27,28,29)
SMILES (Click to copy)
C1(OS(O)(=O)=O)=CC2OC(C3C=C(OS(=O)(=O)O)C(OS(O)(=O)=O)=CC=3)=C(OS(O)(=O)=O)C(=O)C=2C(O)=C1

Other Databases

CHEBI ID
186471
METABOLOMICS ID
FL5FACNSS010
PubChem CID
10348956

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 3
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 418.21
Topological Polar Surface Area 304.84
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 19
logP 5.80
Molar Refractivity 118.03

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Updated at
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