Structure Database (LMSD)

Common Name
Quercetin 7-methyl ether 3,3',4'-trisulfate
Systematic Name
Synonyms
  • Rhamnetin 3,3',4'-trisulfate
LM ID
LMPK12112628
Formula
C16H12O16S3
Exact Mass
Calculate m/z
555.928756
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)
FFSSGPGAKCNOKR-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H12O16S3/c1-28-8-5-9(17)13-12(6-8)29-15(16(14(13)18)32-35(25,26)27)7-2-3-10(30-33(19,20)21)11(4-7)31-34(22,23)24/h2-6,17H,1H3,(H,19,20,21)(H,22,23,24)(H,25,26,27)
SMILES (Click to copy)
C1C(OS(=O)(=O)O)=C(OS(=O)(=O)O)C=CC=1C1=C(OS(O)(=O)=O)C(=O)C2C(O)=CC(OC)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FCCNSS004
PubChem CID
44259606

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 3
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 390.63
Topological Polar Surface Area 250.47
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 16
logP 5.37
Molar Refractivity 112.50

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Updated at
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