Identification

PhytoHub ID
PHUB001443
Name
Syringic acid-4-O-glucuronide
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
374.298
Monoisotopic Mass
374.0849114
Chemical Formula
C15H18O11
IUPAC Name
(2S,3S,4S,5R,6S)-6-[(4-carboxy-2,6-dimethoxyphenylidene)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
InChI Key
WOGNQDHJFYPQMD-YGMDGNCASA-N
InChI Identifier
InChI=1S/C15H18O11/c1-23-6-3-5(13(19)20)4-7(24-2)11(6)25-15-10(18)8(16)9(17)12(26-15)14(21)22/h3-4,8-10,12,15-18H,1-2H3,(H,19,20)(H,21,22)/t8-,9-,10+,12-,15+/m0/s1
SMILES
[H][[email protected]@]1(OC2=C(OC)C=C(C=C2OC)C(O)=O)O[[email protected]]([H])(C(O)=O)[[email protected]@]([H])(O)[[email protected]]([H])(O)[[email protected]@]1([H])O
Structure

Calculated Properties

Solubility (ALOGPS)
8.39e+00 g/l
LogS (ALOGPS)
-1.65
LogP (ALOGPS)
-0.63
Hydrogen Acceptors
11
Hydrogen Donors
5
Rotatable Bond Count
6
Polar Surface Area
172.20999999999995
Refractivity
80.2333
Polarizability
34.04854758706102
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-3.686829199484389
pKa (strongest acidic)
2.858659877208506
Number of Rings
2
Rule of Five
No
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

Family
Polyphenols
Class
Phenolic acids
Sub-class
Hydroxybenzoic acids

Taxonomy of its Precursor(s)

PrecursorFamilyClassSub-class
Malvidin-3-O-glucosidePolyphenolsFlavonoidsAnthocyaninsShow Precursor

Spectra

No spectra information available

Food Sources

PrecursorFood SourceFood Source Group
Malvidin-3-O-glucosideBlueberryFruit, BerriesShow
Malvidin-3-O-glucosideGrapesFruit, BerriesShow
Malvidin-3-O-glucosideRed raspberryFruit, BerriesShow
Malvidin-3-O-glucosideRed wineBeverages, AlcoholicShow
Malvidin-3-O-glucosideWhite wineBeverages, AlcoholicShow

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Malvidin-3-O-glucoside Syringic acid-4-O-glucuronideNot AvailableNot Availablehost metabolismNot AvailableNot AvailableC15H18O11374.0849114

Inter-Individual Variations Metabolism

No inter-individual variations available

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