Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001037

Phytochemical name: Butyric acid

Synonymous chemical names:
butanoic acid, butyric acid, butyric-acid, butanoate, 1-butyric-acid, acid butanoic, n-butyric acid

External chemical identifiers:
CID:CID_264, ChEMBL:CHEMBL14227, ChEBI:CHEBI:30772, ZINC:ZINC000000895132, FDASRS:40UIR9Q29H, SureChEMBL:SCHEMBL2503, MolPort-001-769-669

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Chemical structure information

SMILES:
CCCC(=O)O

InChI:
InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)

InChIKey:
FERIUCNNQQJTOY-UHFFFAOYSA-N

DeepSMILES:
CCCC=O)O

Functional groups:
CC(=O)O

Link to spectral information:
MSBNK-RIKEN_ReSpect-PS008602, MSBNK-RIKEN_ReSpect-PS008601, MSBNK-Keio_Univ-KO000329, MSBNK-Keio_Univ-KO000328, MSBNK-Keio_Univ-KO000330

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty acids and conjugates

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty Acids and Conjugates

NP Classifier Class: Branched fatty acids, Unsaturated fatty acids

NP-Likeness score: 0.484

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Chemical structure download