Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000244

Phytochemical name: 4-Hydroxycinnamic acid

Synonymous chemical names:
hydroxycinnamate, 4-hydroxycinnamic acid, p-hydroxycinnamic acid, trans-p-coumaric acid, 4-coumaric acid, trans-p-hydroxycinnamic acid, p-hydroxycinnamate, beta coumaric acid, p-coumaric, p-coumaric acid, 4-coumarate, p-coumaric-acid, p-hydroxycinnamic, p-coumaric acids, hydroxycinnamic acid

External chemical identifiers:
CID:CID_637542, ChEMBL:CHEMBL66879, ChEBI:CHEBI:32374, ZINC:ZINC000000039811, FDASRS:IBS9D1EU3J, SureChEMBL:SCHEMBL39106, MolPort-000-860-894

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Chemical structure information

SMILES:
OC(=O)/C=C/c1ccc(cc1)O

InChI:
InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+

InChIKey:
NGSWKAQJJWESNS-ZZXKWVIFSA-N

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

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

Link to spectral information:
MSBNK-RIKEN_ReSpect-PS114309, MSBNK-RIKEN_ReSpect-PS114308, MSBNK-RIKEN_ReSpect-PS114307, MSBNK-RIKEN_ReSpect-PS114303, MSBNK-RIKEN_ReSpect-PS114302, MSBNK-RIKEN_ReSpect-PS045109, MSBNK-RIKEN_ReSpect-PS045108, MSBNK-RIKEN_ReSpect-PS045107, MSBNK-RIKEN_ReSpect-PS045104, MSBNK-RIKEN_ReSpect-PS045102, MSBNK-RIKEN_ReSpect-PS045101, MSBNK-RIKEN-PR100895, MSBNK-RIKEN-PR100894, MSBNK-RIKEN_ReSpect-PS114301, MSBNK-RIKEN-PR100261, MSBNK-BGC_Munich-RP016801, MSBNK-BGC_Munich-RP016802, MSBNK-BGC_Munich-RP016803, MSBNK-BGC_Munich-RP016811, MSBNK-RIKEN-PR100685, MSBNK-BGC_Munich-RP016813, MSBNK-BGC_Munich-RP016812, MSBNK-Keio_Univ-KO000407, MSBNK-Keio_Univ-KO000408, MSBNK-Keio_Univ-KO000409, MSBNK-Keio_Univ-KO000410, MSBNK-Osaka_Univ-OUF00416, MSBNK-Keio_Univ-KO000406

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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: 0.841

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Chemical structure download