Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID017645

Phytochemical name: Homovanillic acid

Synonymous chemical names:
homovanillic acid

External chemical identifiers:
CID:CID_1738, ChEMBL:CHEMBL1562, ChEBI:CHEBI:545959, ZINC:ZINC000000388262, FDASRS:X77S6GMS36, SureChEMBL:SCHEMBL8792, MolPort-000-156-338

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Chemical structure information

SMILES:
COc1cc(ccc1O)CC(=O)O

InChI:
InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)

InChIKey:
QRMZSPFSDQBLIX-UHFFFAOYSA-N

DeepSMILES:
COcccccc6O))))CC=O)O

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

Link to spectral information:
MSBNK-Keio_Univ-KO001075, MSBNK-Osaka_Univ-OUF00354, MSBNK-BGC_Munich-RP018211, MSBNK-RIKEN_ReSpect-PS098803, MSBNK-RIKEN_ReSpect-PS098807, MSBNK-Keio_Univ-KO001074, MSBNK-RIKEN_ReSpect-PS098801, MSBNK-Keio_Univ-KO001073, MSBNK-BGC_Munich-RP018202, MSBNK-Keio_Univ-KO001071, MSBNK-GL_Sciences_Inc-GLS00077, MSBNK-BGC_Munich-RP018212, MSBNK-BGC_Munich-RP018203, MSBNK-Keio_Univ-KO001072, MSBNK-BGC_Munich-RP018201

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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: Methoxyphenols

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1)

NP Classifier Class: Simple phenolic acids

NP-Likeness score: 0.557

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Chemical structure download