Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000173

Phytochemical name: 3,4-Dihydroxybenzoic acid

Synonymous chemical names:
3,4-dihydroxybenzoic-acid, protocatehuic acid, Protocatechuic acid, protacatechuic, protocatechuate, proto-catechuic acid, protocatechuic, protocatechuic acid, protocatechuic-acid, 3,4-dihydroxybenzoic acid

External chemical identifiers:
CID:CID_72, ChEMBL:CHEMBL37537, ChEBI:CHEBI:36062, ZINC:ZINC000000013246, FDASRS:36R5QJ8L4B, SureChEMBL:SCHEMBL39435, MolPort-000-881-444

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Chemical structure information

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

InChI:
InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)

InChIKey:
YQUVCSBJEUQKSH-UHFFFAOYSA-N

DeepSMILES:
OC=O)cccccc6)O))O

Functional groups:
cC(=O)O, cO

Link to spectral information:
MSBNK-RIKEN_ReSpect-PM000402, MSBNK-RIKEN_ReSpect-PS032807, MSBNK-RIKEN-PR100601, MSBNK-Osaka_Univ-OUF00045, MSBNK-RIKEN-PR010227

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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: 0.739

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Chemical structure download