Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001315

Phytochemical name: Vanillin

Synonymous chemical names:
vanillin, 4-hydroxy-3-methoxybenzaldehyde, Vanillic aldehyde, vanillin⁄, Vanillin, vanillic aldehyde, vanillin*

External chemical identifiers:
CID:CID_1183, ChEMBL:CHEMBL13883, ChEBI:CHEBI:18346, ZINC:ZINC000002567933, FDASRS:CHI530446X, SureChEMBL:SCHEMBL1213, MolPort-000-165-443

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Chemical structure information

SMILES:
COc1cc(C=O)ccc1O

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

InChIKey:
MWOOGOJBHIARFG-UHFFFAOYSA-N

DeepSMILES:
COcccC=O))ccc6O

Functional groups:
cOC, cO, cC=O

Link to spectral information:
MSBNK-Washington_State_Univ-BML82328, MSBNK-Washington_State_Univ-BML82327, MSBNK-Washington_State_Univ-BML82325, MSBNK-Washington_State_Univ-BML82326, MSBNK-RIKEN_ReSpect-PS073502, MSBNK-RIKEN_ReSpect-PS073501, MSBNK-MetaboLights-ML005951, MSBNK-RIKEN_ReSpect-PS073503

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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), Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives, Simple phenolic acids

NP-Likeness score: 0.854

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Chemical structure download