Identification

PhytoHub ID
PHUB001580
Name
Quercetin 7-O-sulfate
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
382.3
Monoisotopic Mass
381.999467696
Chemical Formula
C15H10O10S
IUPAC Name
[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxo-4H-chromen-7-yl]oxidanesulfonic acid
InChI Key
JBZKUBCDMZUWNG-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C15H10O10S/c16-8-2-1-6(3-9(8)17)15-14(20)13(19)12-10(18)4-7(5-11(12)24-15)25-26(21,22)23/h1-5,16-18,20H,(H,21,22,23)
SMILES
OC1=C(O)C=C(C=C1)C1=C(O)C(=O)C2=C(O)C=C(OS(O)(=O)=O)C=C2O1
Structure

Calculated Properties

Solubility (ALOGPS)
5.01e-01 g/l
LogS (ALOGPS)
-2.88
LogP (ALOGPS)
0.64
Hydrogen Acceptors
9
Hydrogen Donors
5
Rotatable Bond Count
3
Polar Surface Area
170.82
Refractivity
86.85399999999998
Polarizability
33.94422246360373
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-4.116860606105872
pKa (strongest acidic)
-2.6066821209238245
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

Spectra

No spectra information available

Food Sources

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Quercetin Quercetin 7-O-sulfatehumanplasmaC15H10O10S381.999467696 Publications
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