metabolite

Showing entry for Hesperetin 3'-O-sulfate

Identification

PhytoHub ID
PHUB001094
Name
Hesperetin 3'-O-sulfate
Synonyms
Not Available
CAS Number
Not Available
Average Mass
382.342
Monoisotopic Mass
382.035852736
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-UHFFFAOYSA-N
InChI Identifier
InChI=1S/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
MOLSDF3D-SDFPDBSMILESInChI View 3D 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
35.35050798984342
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.861319727915572
pKa (strongest acidic)
-2.415764653555173
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Precursor Taxonomy

PrecursorFamilyClassSub-class
HesperetinPolyphenolsFlavonoidsFlavanonesShow Precursor
HesperidinPolyphenolsFlavonoidsFlavanonesShow 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

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Hesperetin Hesperetin 3'-O-sulfatehumanurineC16H14O9S382.035852736 Publications
Hesperidin Hesperetin 3'-O-sulfatehumanplasma, urineC16H14O9S382.035852736 Publications
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