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
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
Precursor Taxonomy
Precursor | Family | Class | Sub-class | |
---|---|---|---|---|
Hesperetin | Polyphenols | Flavonoids | Flavanones | Show Precursor |
Hesperidin | Polyphenols | Flavonoids | Flavanones | Show Precursor |
Spectra
No spectra information available
Food Sources
Precursor | 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 |
Metabolism
Precursor | Metabolite | Species | Biofluids | Formula | Monoisotopic mass | |||
---|---|---|---|---|---|---|---|---|
Hesperetin | Hesperetin 3'-O-sulfate | human | urine | C16H14O9S | 382.035852736 | Publications | ||
Hesperidin | Hesperetin 3'-O-sulfate | human | plasma, urine | C16H14O9S | 382.035852736 | Publications |