Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID010657

Phytochemical name: 2-Hydroxyisobutyric acid

Synonymous chemical names:
2-h ydroxyisobutyric acid, 2-hydroxy-2-methylpropanoic acid

External chemical identifiers:
CID:CID_11671, ChEMBL:CHEMBL1345148, ChEBI:CHEBI:50129, ZINC:ZINC000001673419, FDASRS:DMW250U2HF, SureChEMBL:SCHEMBL29373, MolPort-001-768-532

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Chemical structure information

SMILES:
OC(=O)C(O)(C)C

InChI:
InChI=1S/C4H8O3/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6)

InChIKey:
BWLBGMIXKSTLSX-UHFFFAOYSA-N

DeepSMILES:
OC=O)CO)C)C

Functional groups:
CC(=O)O, CO

Link to spectral information:
MSBNK-RIKEN_ReSpect-PS007907, MSBNK-RIKEN-PR100506, MSBNK-RIKEN_ReSpect-PS007901, MSBNK-RIKEN-PR100507, MSBNK-RIKEN-PR100047, MSBNK-Keio_Univ-KO001015, MSBNK-Keio_Univ-KO001016, MSBNK-Keio_Univ-KO001014, MSBNK-Keio_Univ-KO001013, MSBNK-Keio_Univ-KO001017

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Hydroxy acids and derivatives

ClassyFire Subclass: Alpha hydroxy acids and derivatives

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty Acids and Conjugates

NP Classifier Class: Hydroxy fatty acids

NP-Likeness score: 0.746

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Chemical structure download