Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000171

Phytochemical name: Caffeic acid

Synonymous chemical names:
34-dihydroxycinnamic acid, caffeic acids, 3,4-dihydroxycinnamic-acid, 3,4-dihydroxycinnamic acid, caffeic, caffeic acid, caffeic-acid, 3-34-dihydroxyphenyl-2-propenoic acid

External chemical identifiers:
CID:CID_689043, ChEMBL:CHEMBL145, ChEBI:CHEBI:16433, ZINC:ZINC000000058172, FDASRS:U2S3A33KVM, SureChEMBL:SCHEMBL23358, MolPort-000-742-954

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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-DUXPYHPUSA-N

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

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

Link to spectral information:
MSBNK-RIKEN_ReSpect-PS017701, MSBNK-RIKEN-PR311118, MSBNK-RIKEN-PR311117, MSBNK-RIKEN-PR309377, MSBNK-RIKEN-PR307109, MSBNK-RIKEN-PR307120, MSBNK-RIKEN-PR307117, MSBNK-RIKEN-PR307114, MSBNK-RIKEN_ReSpect-PS017702, MSBNK-RIKEN-PR307106, MSBNK-RIKEN-PR307123, MSBNK-RIKEN_ReSpect-PS017707, MSBNK-RIKEN_ReSpect-PS044607, MSBNK-RIKEN_ReSpect-PS017709, MSBNK-RIKEN_ReSpect-PS044601, MSBNK-RIKEN_ReSpect-PS044602, MSBNK-RIKEN-PR307103, MSBNK-RIKEN_ReSpect-PS044608, MSBNK-RIKEN_ReSpect-PS044609, MSBNK-RIKEN_ReSpect-PT101770, MSBNK-RIKEN_ReSpect-PT201770, MSBNK-Washington_State_Univ-BML00722, MSBNK-Washington_State_Univ-BML00729, MSBNK-Washington_State_Univ-BML80856, MSBNK-Washington_State_Univ-BML80858, MSBNK-RIKEN_ReSpect-PS017708, MSBNK-RIKEN-PR307098, MSBNK-RIKEN_ReSpect-PM000404, MSBNK-RIKEN-PR307093, MSBNK-BGC_Munich-RP016701, MSBNK-BGC_Munich-RP016702, MSBNK-BGC_Munich-RP016703, MSBNK-BGC_Munich-RP016711, MSBNK-BGC_Munich-RP016712, MSBNK-BGC_Munich-RP016713, MSBNK-Fac_Eng_Univ_Tokyo-JP004107, MSBNK-Fac_Eng_Univ_Tokyo-JP007237, MSBNK-Osaka_Univ-OUF00132, MSBNK-RIKEN-PR040210, MSBNK-RIKEN-PR040211, MSBNK-RIKEN-PR040212, MSBNK-RIKEN-PR040213, MSBNK-RIKEN-PR100110, MSBNK-RIKEN-PR100533, MSBNK-RIKEN-PR303378, MSBNK-RIKEN-PR303381, MSBNK-RIKEN-PR303384, MSBNK-RIKEN-PR303387, MSBNK-RIKEN-PR303390, MSBNK-RIKEN-PR303393, MSBNK-RIKEN-PR303396, MSBNK-RIKEN-PR303401, MSBNK-RIKEN-PR303404, MSBNK-RIKEN-PR303407, MSBNK-RIKEN-PR040214, MSBNK-RIKEN-PR307096

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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