Identification

PhytoHub ID
PHUB001316
Name
Quercetin 3'-O-sulfate
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
382.299
Monoisotopic Mass
381.99946723
Chemical Formula
C15H10O10S
IUPAC Name
[2-hydroxy-5-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)phenyl]oxidanesulfonic acid
InChI Key
OSCLBBUATYLBQA-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C15H10O10S/c16-7-4-9(18)12-11(5-7)24-15(14(20)13(12)19)6-1-2-8(17)10(3-6)25-26(21,22)23/h1-5,16-18,20H,(H,21,22,23)
SMILES
OC1=CC(O)=C2C(=O)C(O)=C(OC2=C1)C1=CC(OS(O)(=O)=O)=C(O)C=C1
Structure

Calculated Properties

Solubility (ALOGPS)
5.16e-01 g/l
LogS (ALOGPS)
-2.87
LogP (ALOGPS)
0.65
Hydrogen Acceptors
9
Hydrogen Donors
5
Rotatable Bond Count
3
Polar Surface Area
170.82
Refractivity
86.85399999999998
Polarizability
33.72629775926198
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-4.099795737806822
pKa (strongest acidic)
-2.633347173143474
Number of Rings
3
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Precursor Taxonomy

PrecursorFamilyClassSub-class
QuercetinPolyphenolsFlavonoidsFlavonolsShow Precursor
Quercetin 3,4'-O-diglucosidePolyphenolsFlavonoidsFlavonolsShow Precursor
Quercetin 4'-O-glucosidePolyphenolsFlavonoidsFlavonolsShow Precursor

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Quercetin Quercetin 3'-O-sulfatehumanplasma, urineC15H10O10S381.99946723 Publications
Quercetin 3,4'-O-diglucoside Quercetin 3'-O-sulfatehumanplasmaC15H10O10S381.99946723 Publications
Quercetin 4'-O-glucoside Quercetin 3'-O-sulfatehumanplasmaC15H10O10S381.99946723 Publications
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