Summary

IMPPAT Phytochemical identifier: IMPHY005983

Phytochemical name: 3,4-Dihydroxyphenylacetic acid

Synonymous chemical names:
homoprotocatechuic acid

External chemical identifiers:
CID:547, ChEMBL:CHEMBL1284, ChEBI:41941, ZINC:ZINC000000388555, FDASRS:KEX5N0R4N5, SureChEMBL:SCHEMBL36348, MolPort-001-790-954

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Chemical structure information

SMILES:
OC(=O)Cc1ccc(c(c1)O)O

InChI:
InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)

InChIKey:
CFFZDZCDUFSOFZ-UHFFFAOYSA-N

DeepSMILES:
OC=O)Ccccccc6)O))O

Functional groups:
CC(=O)O, 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: Phenols

ClassyFire Subclass: Benzenediols

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1)

NP Classifier Class: Simple phenolic acids

NP-Likeness score: 0.715

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Chemical structure download