Identification

PhytoHub ID
PHUB000313
Name
Syringic acid
Systematic Name
3,5-dimethoxy-4-hydroxybenzoic acid
Synonyms
  • 4-Hydroxy-3,5-dimethoxybenzoic acid
CAS Number
530-57-4
Average Mass
198.174
Monoisotopic Mass
198.052823422
Chemical Formula
C9H10O5
IUPAC Name
syringic acid
InChI Key
JMSVCTWVEWCHDZ-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)
SMILES
COC1=CC(=CC(OC)=C1O)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
3.71e+00 g/l
LogS (ALOGPS)
-1.73
LogP (ALOGPS)
1.55
Hydrogen Acceptors
5
Hydrogen Donors
2
Rotatable Bond Count
3
Polar Surface Area
75.99000000000001
Refractivity
48.221500000000006
Polarizability
18.7995958169114
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-4.61219102745602
pKa (strongest acidic)
3.931934806367758
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Precursor

Family
(Poly)phenol metabolites
Class
Phenolic acid metabolites
Sub-class
Benzoic and hippuric acids

Taxonomy as Metabolite

Metabolite Family
Not Available
Metabolite Class
Not Available
Metabolite Sub-class
Not Available

Taxonomy of its Precursor(s)

PrecursorFamilyClassSub-class
Malvidin-3-O-glucosidePolyphenolsFlavonoidsAnthocyaninsShow Precursor

Spectra

Record IDSourceDescriptionView
JP008308MassBankEI-B Spectrum - -, [M]+*View Spectra
KO001812MassBankLC-ESI-QQ Spectrum - 10 V, unspecifiedView Spectra
KO001813MassBankLC-ESI-QQ Spectrum - 20 V, unspecifiedView Spectra
KO001814MassBankLC-ESI-QQ Spectrum - 30 V, unspecifiedView Spectra
KO001815MassBankLC-ESI-QQ Spectrum - 40 V, unspecifiedView Spectra
KO001816MassBankLC-ESI-QQ Spectrum - 50 V, unspecifiedView Spectra
PS065507ReSpectN/A Spectrum - 10, [M-H]-View Spectra

Food Sources

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Malvidin-3-O-glucoside Syringic acidin vitro (human)Not Availablegut microbiota metaboliteNot AvailableNot AvailableC9H10O5198.052823422 Publications

Inter-Individual Variations Metabolism

No inter-individual variations available

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