Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000209

Phytochemical name: Cinnamaldehyde

Synonymous chemical names:
trans-cinnamaldehyde, Cinnamaldehyde, cinnamaldehyde, cinnamal, cinnamaldehyde[=(e)-cinnamaldehyde], (E)-cinnamaldehyde, cinnamic aldehyde, (e)-cinnamaldehyde, cinnarnic aldehyde, trans-cinnamaldchyde

External chemical identifiers:
CID:CID_637511, ChEMBL:CHEMBL293492, ChEBI:CHEBI:16731, ZINC:ZINC000001532777, FDASRS:SR60A3XG0F, SureChEMBL:SCHEMBL3441, MolPort-000-871-213

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Chemical structure information

SMILES:
O=C/C=C/c1ccccc1

InChI:
InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+

InChIKey:
KJPRLNWUNMBNBZ-QPJJXVBHSA-N

DeepSMILES:
O=C/C=C/cccccc6

Functional groups:
c/C=C/C=O

Link to spectral information:
MSBNK-RIKEN-PR100059, MSBNK-RIKEN_ReSpect-PS010401

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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: Phenylpropanoids and polyketides

ClassyFire Class: Cinnamaldehydes

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 0.81

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Chemical structure download