Structure Database (LMSD)
Common Name
Quercetin 7-methyl ether 3,3',4'-trisulfate
Systematic Name
Synonyms
- Rhamnetin 3,3',4'-trisulfate
3D model of Quercetin 7-methyl ether 3,3',4'-trisulfate
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
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
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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