Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000174

Phytochemical name: Vanillic acid

Synonymous chemical names:
vanillic-acid, vanillic acid, Vanillic acid, vanillic, 4-hydroxy-3-methoxy-benzoic-acid, 4-hydroxy-3-methoxybenzoic acid

External chemical identifiers:
CID:CID_8468, ChEMBL:CHEMBL120568, ChEBI:CHEBI:30816, ZINC:ZINC000000338275, FDASRS:GM8Q3JM2Y8, SureChEMBL:SCHEMBL26179, MolPort-000-871-610

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Chemical structure information

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

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

InChIKey:
WKOLLVMJNQIZCI-UHFFFAOYSA-N

DeepSMILES:
COcccccc6O))))C=O)O

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

Link to spectral information:
MSBNK-MetaboLights-ML005851, MSBNK-Keio_Univ-KO001154, MSBNK-Keio_Univ-KO001152, MSBNK-Keio_Univ-KO001151, MSBNK-Keio_Univ-KO001153, MSBNK-BS-BS003126, MSBNK-BS-BS003125, MSBNK-BS-BS003124, MSBNK-BS-BS003123, MSBNK-Keio_Univ-KO001150

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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: 0.524

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Chemical structure download