Identification

PhytoHub ID
PHUB000303
Name
Gallic acid
Synonyms
  • 3,4,5-Trihydroxybenzoic acid
CAS Number
149-91-7
Average Mass
170.12
Monoisotopic Mass
170.021523293
Chemical Formula
C7H6O5
IUPAC Name
galop
InChI Key
LNTHITQWFMADLM-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)
SMILES
OC(=O)C1=CC(O)=C(O)C(O)=C1
Structure

Calculated Properties

Solubility (ALOGPS)
4.94e+00 g/l
LogS (ALOGPS)
-1.54
LogP (ALOGPS)
1.17
Hydrogen Acceptors
5
Hydrogen Donors
4
Rotatable Bond Count
1
Polar Surface Area
97.99000000000001
Refractivity
39.2569
Polarizability
14.74977776338232
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-6.048647901640675
pKa (strongest acidic)
3.9415641190048674
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Taxonomy

Family
Polyphenols
Class
Phenolic acids
Sub-class
Hydroxybenzoic acids

Spectra

Record IDSourceDescriptionView
JP007233MassBankEI-B Spectrum - -, [M]+*View Spectra
KO000888MassBankLC-ESI-QQ Spectrum - 10 V, unspecifiedView Spectra
KO000889MassBankLC-ESI-QQ Spectrum - 20 V, unspecifiedView Spectra
KO000890MassBankLC-ESI-QQ Spectrum - 30 V, unspecifiedView Spectra
KO000891MassBankLC-ESI-QQ Spectrum - 40 V, unspecifiedView Spectra
KO000892MassBankLC-ESI-QQ Spectrum - 50 V, unspecifiedView Spectra
OUF00237MassBankGC-EI-TOF Spectrum - -, unspecifiedView Spectra

Food Sources

NameGroup
AppleFruit, Pomes PublicationsShow
Apple juiceBeverages, Non-alcoholic PublicationsShow
Black teaTeas and herbal teas PublicationsShow
BlackberryFruit, Berries PublicationsShow
Green teaTeas and herbal teas PublicationsShow
Pomegranate juiceBeverages, Non-alcoholic PublicationsShow

Metabolism

No metabolism information available

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