Structure Database (LMSD)

Common Name
Quercetin 3-acetate 7,3',4'-tri-O-sulfate
Systematic Name
Synonyms
LM ID
LMPK12112312
Formula
C17H12O17S3
Exact Mass
Calculate m/z
583.923671
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)
LCINYMHJQYBADK-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H12O17S3/c1-7(18)30-17-15(20)14-10(19)5-9(32-35(21,22)23)6-13(14)31-16(17)8-2-3-11(33-36(24,25)26)12(4-8)34-37(27,28)29/h2-6,19H,1H3,(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(OC(C)=O)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FACNSS009
PubChem CID
10210439

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 3
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 414.08
Topological Polar Surface Area 267.54
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 17
logP 5.29
Molar Refractivity 117.25

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Updated at
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