Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000180

Phytochemical name: Gallic acid

Synonymous chemical names:
gallate, gallic acid

External chemical identifiers:
CID:CID_370, ChEMBL:CHEMBL288114, ChEBI:CHEBI:30778, ZINC:ZINC000000001504, FDASRS:632XD903SP, SureChEMBL:SCHEMBL15012, MolPort-000-881-260

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Chemical structure information

SMILES:
OC(=O)c1cc(O)c(c(c1)O)O

InChI:
InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)

InChIKey:
LNTHITQWFMADLM-UHFFFAOYSA-N

DeepSMILES:
OC=O)cccO)ccc6)O))O

Functional groups:
cC(=O)O, cO

Link to spectral information:
MSBNK-RIKEN_ReSpect-PM000401, MSBNK-Osaka_Univ-OUF00237, MSBNK-Keio_Univ-KO000892, MSBNK-Keio_Univ-KO000891, MSBNK-Keio_Univ-KO000890, MSBNK-Keio_Univ-KO000889, MSBNK-Keio_Univ-KO000888, MSBNK-Eawag-EQ01192357, MSBNK-Eawag-EQ01192356, MSBNK-Eawag-EQ01192355, MSBNK-Eawag-EQ01192354, MSBNK-Eawag-EQ01192353, MSBNK-Eawag-EQ01192352, MSBNK-Eawag-EQ01192351, MSBNK-Eawag-EQ01192358

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Benzoic acids and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1)

NP Classifier Class: Gallotannins, Simple phenolic acids

NP-Likeness score: 0.981

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Chemical structure download