Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID008114

Phytochemical name: 4-Methylpentanoic acid

Synonymous chemical names:
Isocaproic acid, isocaproic acid, 4-methyl-pentanoic-acid

External chemical identifiers:
CID:CID_12587, ChEMBL:CHEMBL1230308, ChEBI:CHEBI:74903, ZINC:ZINC000000391113, FDASRS:4G4U8JA28T, SureChEMBL:SCHEMBL25603, MolPort-001-788-350

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Chemical structure information

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

InChI:
InChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)

InChIKey:
FGKJLKRYENPLQH-UHFFFAOYSA-N

DeepSMILES:
CCCCC=O)O))))C

Functional groups:
CC(=O)O

Link to spectral information:
MSBNK-Keio_Univ-KO001406, MSBNK-Keio_Univ-KO001404, MSBNK-Keio_Univ-KO001405, MSBNK-BGC_Munich-RP015402, MSBNK-BGC_Munich-RP015401, MSBNK-BGC_Munich-RP015403

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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

NP-Likeness score: 0.655

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Chemical structure download