Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID003398

Phytochemical name: Isobutyric acid

Synonymous chemical names:
isobutyric-acid, isobutyrate, 2-methyl-propionic-acid, 2-methylpropanoic acid, 2-methyl-propionicacid, 2-methyl-propanoic-acid, isobutyric acid

External chemical identifiers:
CID:CID_6590, ChEMBL:CHEMBL108778, ChEBI:CHEBI:16135, ZINC:ZINC000000901420, FDASRS:8LL210O1U0, SureChEMBL:SCHEMBL3662, MolPort-001-783-185

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Chemical structure information

SMILES:
CC(C(=O)O)C

InChI:
InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)

InChIKey:
KQNPFQTWMSNSAP-UHFFFAOYSA-N

DeepSMILES:
CCC=O)O))C

Functional groups:
CC(=O)O

Link to spectral information:
MSBNK-RIKEN_ReSpect-PS104501, MSBNK-RIKEN_ReSpect-PS104502, MSBNK-Keio_Univ-KO001182, MSBNK-Fac_Eng_Univ_Tokyo-JP004280, MSBNK-Keio_Univ-KO001180, MSBNK-Keio_Univ-KO001181

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Carboxylic acids

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty Acids and Conjugates

NP Classifier Class: Branched fatty acids

NP-Likeness score: 0.438

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Chemical structure download