Summary

IMPPAT Phytochemical identifier: IMPHY003112

Phytochemical name: Methyl 3,4-dihydroxybenzoate

Synonymous chemical names:
methyl 3,4-dihydroxybenzoate, methyl protocatechuate, protocatechuic acid methyl ester

External chemical identifiers:
CID:287064, ChEMBL:CHEMBL486027, ChEBI:132366, ZINC:ZINC000000405329, FDASRS:G72J90268X, SureChEMBL:SCHEMBL38624, MolPort-002-461-939

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Chemical structure information

SMILES:
COC(=O)c1ccc(c(c1)O)O

InChI:
InChI=1S/C8H8O4/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4,9-10H,1H3

InChIKey:
CUFLZUDASVUNOE-UHFFFAOYSA-N

DeepSMILES:
COC=O)cccccc6)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: 0.497

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Chemical structure download