Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID003360

Phytochemical name: Homogentisic acid

Synonymous chemical names:
2,5-dihydroxyphenylacetic acid, homogentisic acid

External chemical identifiers:
CID:CID_780, ChEBI:CHEBI:44747, ZINC:ZINC000000388428, FDASRS:NP8UE6VF08, SureChEMBL:SCHEMBL155333, MolPort-003-936-134

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Chemical structure information

SMILES:
OC(=O)Cc1cc(O)ccc1O

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

InChIKey:
IGMNYECMUMZDDF-UHFFFAOYSA-N

DeepSMILES:
OC=O)CcccO)ccc6O

Functional groups:
CC(=O)O, cO

Link to spectral information:
MSBNK-Keio_Univ-KO001080, MSBNK-RIKEN_ReSpect-PS055908, MSBNK-RIKEN_ReSpect-PS055907, MSBNK-RIKEN-PR100707, MSBNK-Osaka_Univ-OUF00267, MSBNK-Keio_Univ-KO001079, MSBNK-Keio_Univ-KO001078, MSBNK-Keio_Univ-KO001077, MSBNK-Keio_Univ-KO001076, MSBNK-GL_Sciences_Inc-GLS00105, MSBNK-BGC_Munich-RP011803, MSBNK-BGC_Munich-RP011802, MSBNK-BGC_Munich-RP011801

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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: Phenylacetic acids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1)

NP Classifier Class: Simple phenolic acids

NP-Likeness score: 1.119

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Chemical structure download