Showing entry for Hesperetin 5,7-O-diglucuronide
Identification
- PhytoHub ID
- PHUB001096
- Name
- Hesperetin 5,7-O-diglucuronide
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 654.53
- Monoisotopic Mass
- 654.143214126
- Chemical Formula
- C28H30O18
- IUPAC Name
- 6-({5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydro-1-benzopyran-7-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
- InChI Key
- DDHZYRQUEFLRIC-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C28H30O18/c1-41-12-3-2-8(4-10(12)29)13-7-11(30)16-14(43-13)5-9(42-27-21(35)17(31)19(33)23(45-27)25(37)38)6-15(16)44-28-22(36)18(32)20(34)24(46-28)26(39)40/h2-6,13,17-24,27-29,31-36H,7H2,1H3,(H,37,38)(H,39,40)
- SMILES
COC1=CC=C(C=C1O)C1CC(=O)C2=C(O1)C=C(OC1OC(C(O)C(O)C1O)C(O)=O)C=C2OC1OC(C(O)C(O)C1O)C(O)=O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 4.13e+00 g/l
- LogS (ALOGPS)
- -2.20
- LogP (ALOGPS)
- 0.06
- Hydrogen Acceptors
- 18
- Hydrogen Donors
- 9
- Rotatable Bond Count
- 8
- Polar Surface Area
- 288.65999999999997
- Refractivity
- 141.77660000000003
- Polarizability
- 60.96761102621845
- Formal Charge
- 0
- Physiological Charge
- -2
- pKa (strongest basic)
- -3.7319986544082733
- pKa (strongest acidic)
- 2.390595616711509
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 5,7-O-diglucuronide | human | urine | C28H30O18 | 654.143214126 | Publications | ||
Hesperidin | Hesperetin 5,7-O-diglucuronide | human rat | plasma, urine | C28H30O18 | 654.143214126 | Publications |