metabolite

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
Similar Structures

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

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 PhytochemicalFamilyClassSub-class
VanillinPolyphenolsPhenolic acidsHydroxybenzoic acidsShow Food Phytochemical

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0109000000-4837353890a6a1e4eff62021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052r-2911000000-618631a9ffe6c74a23812021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kmr-8930000000-9bb1106e1ee997a115502021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0319000000-5d5f00d312cf2e6b9fc42021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0h00-1944000000-92ce9b4825a4acd1184f2021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pb9-4900000000-72012d8a80820ea8f9ad2021-09-24View Spectrum

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
VanillinVanillaHerbs and Spices PublicationsShow
VanillinWhiskyBeverages, Alcoholic PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Vanillin Vanillin-4-glucuronidehumanplasmahost metabolismNot Available0.5-2µmol/LNot AvailableC14H16O9328.079432095 Detailed Intervention Studies Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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