Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001166

Phytochemical name: Isovaleric acid

Synonymous chemical names:
Isovaleric acid, isovaleric acid, 3-methylbutyric acid, 3-methyl-butyric-acid, 3-methylbutanoic acid, isovalerate, isovaleric-acid, isovaleric, isovaleric acid, 3-methylbutanoic acid

External chemical identifiers:
CID:CID_10430, ChEMBL:CHEMBL568737, ChEBI:CHEBI:28484, ZINC:ZINC000000388188, FDASRS:1BR7X184L5, SureChEMBL:SCHEMBL43436, MolPort-000-871-620

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Chemical structure information

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

InChI:
InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)

InChIKey:
GWYFCOCPABKNJV-UHFFFAOYSA-N

DeepSMILES:
CCCC=O)O)))C

Functional groups:
CC(=O)O

Link to spectral information:
MSBNK-RIKEN_ReSpect-PS095401, MSBNK-Keio_Univ-KO001195, MSBNK-Keio_Univ-KO001193, MSBNK-Keio_Univ-KO001194, MSBNK-BGC_Munich-RP015202, MSBNK-BGC_Munich-RP015201, MSBNK-BGC_Munich-RP015203

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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: 0.835

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Chemical structure download