Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID004503

Phytochemical name: cis-Caffeic acid

Synonymous chemical names:
caffeate, cis-caffeic acid

External chemical identifiers:
CID:CID_1549111, ChEMBL:CHEMBL1320034, ChEBI:CHEBI:17395, ZINC:ZINC000004482687, SureChEMBL:SCHEMBL3682144

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Chemical structure information

SMILES:
OC(=O)/C=C\c1ccc(c(c1)O)O

InChI:
InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2-

InChIKey:
QAIPRVGONGVQAS-RQOWECAXSA-N

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

Functional groups:
c/C=C\C(=O)O, cO

Link to spectral information:
MSBNK-Keio_Univ-KO000514, MSBNK-RIKEN-PR010140, MSBNK-RIKEN-PR010139, MSBNK-Keio_Univ-KO000513, MSBNK-Keio_Univ-KO000512, MSBNK-Keio_Univ-KO000511, MSBNK-Keio_Univ-KO000510

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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: Hydroxycinnamic acids and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 1.124

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Chemical structure download