Naringenin-4',5-diglucuronide
Showing entry for Naringenin-4',5-diglucuronide
Identification
- PhytoHub ID
- PHUB002111
- Name
- Naringenin-4',5-diglucuronide
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 608.505
- Monoisotopic Mass
- 608.137734822
- Chemical Formula
- C27H28O16
- IUPAC Name
- 6-{4-[(2S)-5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
- InChI Key
- ORKRYRQSJHKQJM-QDKVKDNSSA-N
- InChI Identifier
InChI=1S/C27H28O16/c28-11-8-14(9-4-6-10(7-5-9)39-26-20(33)16(29)18(31)22(42-26)24(35)36)40-12-2-1-3-13(15(11)12)41-27-21(34)17(30)19(32)23(43-27)25(37)38/h1-7,14,16-23,26-27,29-34H,8H2,(H,35,36)(H,37,38)/t14-,16?,17?,18?,19?,20?,21?,22?,23?,26?,27?/m0/s1
- SMILES
OC1C(O)C(OC2=CC=C(C=C2)[C@@H]2CC(=O)C3=C(O2)C=CC=C3OC2OC(C(O)C(O)C2O)C(O)=O)OC(C1O)C(O)=O
- Structure
Structure for Naringenin-4',5-diglucuronide
Calculated Properties
- Solubility (ALOGPS)
- 1.86e+00 g/l
- LogS (ALOGPS)
- -2.52
- LogP (ALOGPS)
- -0.08
- Hydrogen Acceptors
- 16
- Hydrogen Donors
- 8
- Rotatable Bond Count
- 7
- Polar Surface Area
- 259.2
- Refractivity
- 133.33249999999998
- Polarizability
- 57.22752401303575
- Formal Charge
- 0
- Physiological Charge
- -2
- pKa (strongest basic)
- -3.7319986496737187
- pKa (strongest acidic)
- 2.738901456360863
- Number of Rings
- 5
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- Yes
External Links
No external links
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 | |
|---|---|---|---|---|
| Orange flavanones | Polyphenols | Flavonoids | Flavanones | Show Food Phytochemical |
Spectra from Online Resources
No spectra information available
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
No food source information available of its precursor(s)
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 | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Orange flavanones | Naringenin-4',5-diglucuronide | human | urine | host metabolism | Not Available | Not Available | <1% | C27H28O16 | 608.137734822 | Detailed Intervention Studies | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|