Identification

PhytoHub ID
PHUB000313
Name
Syringic acid
Synonyms
  • 3,5-Dimethoxy-4-hydroxybenzoic acid
  • 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
18.770948525158104
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-4.61219102745602
pKa (strongest acidic)
3.931934806367758
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Taxonomy

Family
Polyphenols
Class
Phenolic acids
Sub-class
Hydroxybenzoic acids

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

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Malvidin-3-O-glucoside Syringic acidin vitro (human)Not AvailableC9H10O5198.052823422 Publications
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