Summary

IMPPAT Phytochemical identifier: IMPHY016870

Phytochemical name: 2-Hydroxy-3-methoxybenzaldehyde

Synonymous chemical names:
vanilin (ortho)

External chemical identifiers:
CID:8991, ChEMBL:CHEMBL13859, ChEBI:78339, ZINC:ZINC000000096615, FDASRS:008LR748FI, SureChEMBL:SCHEMBL16004, MolPort-000-871-182

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Chemical structure information

SMILES:
COc1cccc(c1O)C=O

InChI:
InChI=1S/C8H8O3/c1-11-7-4-2-3-6(5-9)8(7)10/h2-5,10H,1H3

InChIKey:
JJVNINGBHGBWJH-UHFFFAOYSA-N

DeepSMILES:
COcccccc6O))C=O

Functional groups:
cC=O, 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: Phenols

ClassyFire Subclass: Methoxyphenols

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 0.309

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Chemical structure download