Summary

IMPPAT Phytochemical identifier: IMPHY006139

Phytochemical name: Methyl gallate

Synonymous chemical names:
gallic acid methyl ester, methy gallate, methyl gallate, methyl gallete, methyl-gallate

External chemical identifiers:
CID:7428, ChEMBL:CHEMBL65675, ChEBI:145828, ZINC:ZINC000000021789, FDASRS:623D3XG80C, SureChEMBL:SCHEMBL39513, MolPort-000-881-378

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Chemical structure information

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

InChI:
InChI=1S/C8H8O5/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3,9-11H,1H3

InChIKey:
FBSFWRHWHYMIOG-UHFFFAOYSA-N

DeepSMILES:
COC=O)cccO)ccc6)O))O

Functional groups:
cC(=O)OC, cO

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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: Simple phenolic acids

NP-Likeness score: 0.711

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Chemical structure download