Showing entry for Hesperetin 3',7-O-diglucuronide
Identification
- PhytoHub ID
- PHUB001090
- Name
- Hesperetin 3',7-O-diglucuronide
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 654.53
- Monoisotopic Mass
- 654.143214126
- Chemical Formula
- C28H30O18
- IUPAC Name
- 6-(5-{7-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-5-hydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl}-2-methoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
- InChI Key
- DRQALSJOSDMKCR-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C28H30O18/c1-41-12-3-2-8(4-14(12)44-28-22(36)18(32)20(34)24(46-28)26(39)40)13-7-11(30)16-10(29)5-9(6-15(16)43-13)42-27-21(35)17(31)19(33)23(45-27)25(37)38/h2-6,13,17-24,27-29,31-36H,7H2,1H3,(H,37,38)(H,39,40)
- SMILES
COC1=CC=C(C=C1OC1OC(C(O)C(O)C1O)C(O)=O)C1CC(=O)C2=C(O1)C=C(OC1OC(C(O)C(O)C1O)C(O)=O)C=C2O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 3.09e+00 g/l
- LogS (ALOGPS)
- -2.33
- LogP (ALOGPS)
- 0.06
- Hydrogen Acceptors
- 18
- Hydrogen Donors
- 9
- Rotatable Bond Count
- 8
- Polar Surface Area
- 288.65999999999997
- Refractivity
- 141.77660000000003
- Polarizability
- 61.20882991900738
- Formal Charge
- 0
- Physiological Charge
- -2
- pKa (strongest basic)
- -3.7319986699693333
- pKa (strongest acidic)
- 2.5724677431715794
External Links
No external links
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',7-O-diglucuronide | human | urine | C28H30O18 | 654.143214126 | Publications | ||
Hesperidin | Hesperetin 3',7-O-diglucuronide | rat | plasma, urine | C28H30O18 | 654.143214126 | Publications |