Summary

IMPPAT Phytochemical identifier: IMPHY012169

Phytochemical name: Methyl vanillate

Synonymous chemical names:
methyl vanillate, methyl-4-hydroxy-3-methoxybenzoate

External chemical identifiers:
CID:19844, ChEMBL:CHEMBL486214, ChEBI:46477, ZINC:ZINC000000388238, FDASRS:2HXG8QSO3D, SureChEMBL:SCHEMBL275939, MolPort-001-768-871

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Chemical structure information

SMILES:
COC(=O)c1ccc(c(c1)OC)O

InChI:
InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3

InChIKey:
BVWTXUYLKBHMOX-UHFFFAOYSA-N

DeepSMILES:
COC=O)cccccc6)OC)))O

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

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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)

NP Classifier Class: Simple phenolic acids

NP-Likeness score: 0.296

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Chemical structure download