Summary

IMPPAT Phytochemical identifier: IMPHY009351

Phytochemical name: 3-Hydroxy-4-methoxybenzoic acid

Synonymous chemical names:
3-hydroxy-4-methoxy-benzoic acid, 3-hydroxy-4-methoxybenzoic acid, 4-me ether-3,4-dihydroxybenzoic acid, isovanillic acid

External chemical identifiers:
CID:12575, ChEMBL:CHEMBL88700, ChEBI:63798, ZINC:ZINC000000402986, FDASRS:A8D1DUX2PR, SureChEMBL:SCHEMBL180473, MolPort-000-881-427

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Chemical structure information

SMILES:
COc1ccc(cc1O)C(=O)O

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

InChIKey:
LBKFGYZQBSGRHY-UHFFFAOYSA-N

DeepSMILES:
COcccccc6O)))C=O)O

Functional groups:
cC(=O)O, cO, cOC

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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), Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives, Simple phenolic acids

NP-Likeness score: 0.519

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Chemical structure download