Hesperetin-3'-sulfate
Showing entry for Hesperetin-3'-sulfate
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-3,4-dihydro-2H-1-benzopyran-2-yl)-2-methoxyphenyl]oxidanesulfonic acid
- InChI Key
- VSMANZCTYUGTIM-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
Structure for Hesperetin-3'-sulfate
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 Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Hesperetin | Polyphenols | Flavonoids | Flavanones | Show Food Phytochemical |
| Hesperidin | Polyphenols | Flavonoids | Flavanones | Show Food Phytochemical |
| Orange flavanones | Polyphenols | Flavonoids | Flavanones | Show Food Phytochemical |
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
| Food Phytochemical | Food Source | Food Source Group | |||
|---|---|---|---|---|---|
| Hesperidin | Grapefruit juice | Beverages, Non-alcoholic | Publications | Show | |
| Hesperetin | Lemon | Fruit, Citrus | Show | ||
| Hesperetin | Lime | Fruit, Citrus | Show | ||
| Hesperetin | Orange juice | Beverages, Non-alcoholic | Show | ||
| Hesperidin | Orange juice | Beverages, Non-alcoholic | Publications | Show | |
| Hesperetin | Sweet orange | Fruit, Citrus | Show | ||
| Hesperidin | Sweet orange | Fruit, Citrus | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
| Food Phytochemical | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Hesperetin | Hesperetin-3'-sulfate | human | urine | host metabolism | Not Available | Not Available | Not Available | C16H14O9S | 382.035853205 | Publications | |||
| Hesperidin | Hesperetin-3'-sulfate | human | plasma, urine | host metabolism | Not Available | Not Available | Not Available | C16H14O9S | 382.035853205 | Detailed Intervention Studies | Publications | ||
| Orange flavanones | Hesperetin-3'-sulfate | human | plasma, urine | host metabolism | 5h-8h | 50-200 nmol/L | <1% | C16H14O9S | 382.035853205 | Detailed Intervention Studies | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|