Vanillin-4-glucuronide
Showing entry for Vanillin-4-glucuronide
Identification
- PhytoHub ID
- PHUB002669
- Name
- Vanillin-4-glucuronide
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 328.273
- Monoisotopic Mass
- 328.079432095
- Chemical Formula
- C14H16O9
- IUPAC Name
- (2R,3S,4S,5R,6S)-6-(4-formyl-2-methoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
- InChI Key
- FHLOUKKMIKQAHL-BYNIDDHOSA-N
- InChI Identifier
InChI=1S/C14H16O9/c1-21-8-4-6(5-15)2-3-7(8)22-14-11(18)9(16)10(17)12(23-14)13(19)20/h2-5,9-12,14,16-18H,1H3,(H,19,20)/t9-,10-,11+,12-,14+/m0/s1
- SMILES
[H][C@@]1(OC2=C(OC)C=C(C=O)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 1.11e+01 g/l
- LogS (ALOGPS)
- -1.47
- LogP (ALOGPS)
- -0.74
- Hydrogen Acceptors
- 9
- Hydrogen Donors
- 4
- Rotatable Bond Count
- 5
- Polar Surface Area
- 142.75
- Refractivity
- 73.09790000000001
- Polarizability
- 30.26159007883816
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.6868279760639298
- pKa (strongest acidic)
- 3.0318887892787645
- Number of Rings
- 2
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- HMDB
- HMDB0240573
Taxonomy as Metabolite
- Family
- (Poly)phenol metabolites
- Class
- Phenolic acid metabolites
- Sub-class
- Benzoic and hippuric acids
Taxonomy of its Food Phytochemical Precursor(s)
Food Phytochemical | Family | Class | Sub-class | |
---|---|---|---|---|
Vanillin | Polyphenols | Phenolic acids | Hydroxybenzoic acids | Show Food Phytochemical |
Spectra from Online Resources
No spectra information available
Spectra from Phytohub
|
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
Food Phytochemical | Food Source | Food Source Group | |||
---|---|---|---|---|---|
Vanillin | Vanilla | Herbs and Spices | Publications | Show | |
Vanillin | Whisky | Beverages, Alcoholic | Publications | Show |
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 | ||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Vanillin | Vanillin-4-glucuronide | human | plasma | host metabolism | Not Available | 0.5-2µmol/L | Not Available | C14H16O9 | 328.079432095 | Detailed Intervention Studies | Publications |
Inter-Individual Variations in Metabolism
Food Phytochemical | Metabolite | Effect | Value |
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