catechol-2-glucuronide
Showing entry for catechol-2-glucuronide
Identification
- PhytoHub ID
- PHUB002195
- Name
- catechol-2-glucuronide
- Systematic Name
- 2-hydroxybenzene-1-glucuronide
- Synonyms
- 2-Hydroxybenzene glucuronide
- Hydroxy-benzene-glucuronide
- CAS Number
- Not Available
- Average Mass
- 286.236
- Monoisotopic Mass
- 286.068867411
- Chemical Formula
- C12H14O8
- IUPAC Name
- (2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-hydroxyphenoxy)oxane-2-carboxylic acid
- InChI Key
- ICPYZFZFSLTYID-GOVZDWNOSA-N
- InChI Identifier
InChI=1S/C12H14O8/c13-5-3-1-2-4-6(5)19-12-9(16)7(14)8(15)10(20-12)11(17)18/h1-4,7-10,12-16H,(H,17,18)/t7-,8-,9+,10-,12+/m0/s1
- SMILES
[H][C@@]1(OC2=C(O)C=CC=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- Not Available
- LogS (ALOGPS)
- Not Available
- LogP (ALOGPS)
- Not Available
- Hydrogen Acceptors
- 8
- Hydrogen Donors
- 5
- Rotatable Bond Count
- 3
- Polar Surface Area
- 136.68
- Refractivity
- 62.031600000000005
- Polarizability
- 26.03310150225554
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.6868279752692064
- pKa (strongest acidic)
- 3.1547302284280687
- Number of Rings
- 2
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Metabolite
- Family
- (Poly)phenol metabolites
- Class
- Phenolic acid metabolites
- Sub-class
- Miscellaneous phenolic acid metabolites
Taxonomy of its Food Phytochemical Precursor(s)
Food Phytochemical | Family | Class | Sub-class | |
---|---|---|---|---|
Black tea Flavan-3-ols | Polyphenols | Flavonoids | Flavan-3-ols | Show Food Phytochemical |
Coffee Chlorogenic acids | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Show Food Phytochemical |
Spectra from Phytohub
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