Identification

PhytoHub ID
PHUB001094
Name
Hesperetin-3'-sulfate
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
382.34
Monoisotopic Mass
382.035853205
Chemical Formula
C16H14O9S
IUPAC Name
[5-(5,7-dihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl)-2-methoxyphenyl]oxidanesulfonic acid
InChI Key
AXWNOFHBYPBYNO-UHFFFAOYNA-N
InChI Identifier
InChI=1/C16H14O9S/c1-23-12-3-2-8(4-14(12)25-26(20,21)22)13-7-11(19)16-10(18)5-9(17)6-15(16)24-13/h2-6,13,17-18H,7H2,1H3,(H,20,21,22)
SMILES
COC1=CC=C(C=C1OS(O)(=O)=O)C1CC(=O)C2=C(O1)C=C(O)C=C2O
Structure

Calculated Properties

Solubility (ALOGPS)
6.32e-01 g/l
LogS (ALOGPS)
-2.78
LogP (ALOGPS)
0.41
Hydrogen Acceptors
8
Hydrogen Donors
3
Rotatable Bond Count
4
Polar Surface Area
139.59
Refractivity
87.7448
Polarizability
35.35050798988159
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-4.634381837775399
pKa (strongest acidic)
-2.415722977042617
Number of Rings
3
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

Family
(Poly)phenol metabolites
Class
Flavonoid metabolites
Sub-class
Flavanones (parent and host metabolites)

Taxonomy of its Precursor(s)

PrecursorFamilyClassSub-class
HesperetinPolyphenolsFlavonoidsFlavanonesShow Precursor
HesperidinPolyphenolsFlavonoidsFlavanonesShow Precursor
Orange flavanonesPolyphenolsFlavonoidsFlavanonesShow Precursor

Spectra

No spectra information available

Food Sources

PrecursorFood SourceFood Source Group
HesperidinGrapefruit juiceBeverages, Non-alcoholic PublicationsShow
HesperetinLemonFruit, CitrusShow
HesperetinLimeFruit, CitrusShow
HesperetinOrange juiceBeverages, Non-alcoholicShow
HesperidinOrange juiceBeverages, Non-alcoholic PublicationsShow
HesperetinSweet orangeFruit, CitrusShow
HesperidinSweet orangeFruit, CitrusShow

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Hesperetin Hesperetin-3'-sulfatehumanurinehost metabolismNot AvailableNot AvailableC16H14O9S382.035853205 Publications
Hesperidin Hesperetin-3'-sulfatehumanplasma, urinehost metabolismNot AvailableNot AvailableC16H14O9S382.035853205 Publications
Orange flavanones Hesperetin-3'-sulfatehumanplasma, urinehost metabolism5h-8h50-200 nmol/L<1%C16H14O9S382.035853205 Detailed Intervention Studies Publications

Inter-Individual Variations Metabolism

No inter-individual variations available

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