Structure database (LMSD)

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LM IDLMPK12112310
Common NameQuercetin 3,7,3'-tri-O-sulfate
Systematic Name-
Synonyms-
Exact Mass
541.9131 (neutral)    Calculate m/z:
FormulaC15H10O16S3
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassFlavones and Flavonols [PK1211]
PubChem CID5280631
METABOLOMICS IDFL5FACNSS007
KEGG IDC03897
CHEBI ID16557
InChIKeyWWSKELVNYRIPTL-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C15H10O16S3/c16-8-2-1-6(3-10(8)30-33(22,23)24)14-15(31-34(25,26)27)13(18)12-9(17)4-7(5-11(12)28-14)29-32(19,20)21/h1-5,16-17H,(H,19,20,21)(H,22,23,24)(H,25,26,27)
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SMILES
C1(OS(O)(=O)=O)=CC2OC(C3C=CC(O)=C(OS(O)(=O)=O)C=3)=C(OS(O)(=O)=O)C(=O)C=2C(O)=C1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms34Rings3Aromatic Rings3Rotatable Bonds7
 van der Waals
Molecular Volume
373.33Topological Polar
Surface Area
261.47Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
16
 logP5.07Molar
Refractivity
107.61