Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID002371

Phytochemical name: 4-Hydroxyphenylacetic acid

Synonymous chemical names:
p-hydroxyphenylacetic acid

External chemical identifiers:
CID:CID_127, ChEMBL:CHEMBL1772, ChEBI:CHEBI:18101, ZINC:ZINC000000213065, FDASRS:3J9SHG0RCN, SureChEMBL:SCHEMBL75700, MolPort-000-156-368

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Chemical structure information

SMILES:
OC(=O)Cc1ccc(cc1)O

InChI:
InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)

InChIKey:
XQXPVVBIMDBYFF-UHFFFAOYSA-N

DeepSMILES:
OC=O)Ccccccc6))O

Functional groups:
CC(=O)O, cO

Link to spectral information:
MSBNK-RIKEN_ReSpect-PS003203, MSBNK-RIKEN_ReSpect-PS003201, MSBNK-RIKEN-PR010008, MSBNK-Osaka_Univ-OUF00067, MSBNK-Keio_Univ-KO000972, MSBNK-Keio_Univ-KO000970, MSBNK-Keio_Univ-KO000969, MSBNK-Keio_Univ-KO000968, MSBNK-GL_Sciences_Inc-GLS00020, MSBNK-Keio_Univ-KO000971

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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: 1-hydroxy-2-unsubstituted benzenoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1)

NP Classifier Class: Simple phenolic acids

NP-Likeness score: 0.369

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Chemical structure download