Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001075

Phytochemical name: Ferulic acid

Synonymous chemical names:
ferulic acid, trans-, trans-ferulic acid, ferulic-acid, trans-ferulate, Ferulic acid, 4-hydroxy-3-methoxy cinamic, 4-hydroxy-3-methoxycinnamic acid, ferulate, ferulic acid, Ferulic acid, trans-, Ferulic acid,trans-, 4-hydroxy-3-methoxy-cinnamic-acid

External chemical identifiers:
CID:CID_445858, ChEMBL:CHEMBL32749, ChEBI:CHEBI:17620, ZINC:ZINC000000058258, FDASRS:AVM951ZWST, SureChEMBL:SCHEMBL15673, MolPort-000-490-395

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Chemical structure information

SMILES:
COc1cc(/C=C/C(=O)O)ccc1O

InChI:
InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+

InChIKey:
KSEBMYQBYZTDHS-HWKANZROSA-N

DeepSMILES:
COccc/C=C/C=O)O))))ccc6O

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

Link to spectral information:
MSBNK-RIKEN_ReSpect-PM000409, MSBNK-RIKEN_ReSpect-PS103907, MSBNK-RIKEN_ReSpect-PS103902, MSBNK-RIKEN_ReSpect-PS103901, MSBNK-RIKEN_ReSpect-PS001103, MSBNK-RIKEN_ReSpect-PS001102, MSBNK-RIKEN_ReSpect-PS001101, MSBNK-RIKEN-PR100482, MSBNK-RIKEN-PR100005, MSBNK-RIKEN-PR100004, MSBNK-RIKEN-PR010004, MSBNK-Osaka_Univ-OUF00227, MSBNK-Keio_Univ-KO001110, MSBNK-Keio_Univ-KO001109, MSBNK-Keio_Univ-KO001108, MSBNK-Keio_Univ-KO001107, MSBNK-Keio_Univ-KO001106

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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: 0.926

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Chemical structure download