Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000423

Phytochemical name: Cinnamic acid

Synonymous chemical names:
(e)-cinnamic acid, trans-cinnamic, cinnamic-acid, (E)-cinnamic acid, trans cinnamic acid, trans-cinnamic acid, cinnamic acid*, cinnamic acid, t-cinnamic acid

External chemical identifiers:
CID:CID_444539, ChEMBL:CHEMBL27246, ChEBI:CHEBI:35697, ZINC:ZINC000016051516, FDASRS:U14A832J8D, SureChEMBL:SCHEMBL1332, MolPort-000-881-745

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Chemical structure information

SMILES:
OC(=O)/C=C/c1ccccc1

InChI:
InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+

InChIKey:
WBYWAXJHAXSJNI-VOTSOKGWSA-N

DeepSMILES:
OC=O)/C=C/cccccc6

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

Link to spectral information:
MSBNK-Keio_Univ-KO000404, MSBNK-RIKEN_ReSpect-PS044701, MSBNK-RIKEN_ReSpect-PS010501, MSBNK-RIKEN_ReSpect-PS044704, MSBNK-RIKEN-PR100060, MSBNK-RIKEN-PR010191, MSBNK-Keio_Univ-KO000405, MSBNK-Keio_Univ-KO000403, MSBNK-RIKEN-PR100513, MSBNK-Keio_Univ-KO000401, MSBNK-Antwerp_Univ-METOX_N109828_B8BB, MSBNK-BGC_Munich-RP018301, MSBNK-BGC_Munich-RP018302, MSBNK-Keio_Univ-KO000402, MSBNK-BGC_Munich-RP018311, MSBNK-BGC_Munich-RP018312, MSBNK-BGC_Munich-RP018303

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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: Cinnamic acids and derivatives

ClassyFire Subclass: Cinnamic acids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 0.404

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Chemical structure download