Molecular Identity
3-Hydroxybutyric Acid
3-hydroxybutanoic acid
PubChem CID: 441
3-hydroxybutyric acid is a straight-chain 3-hydroxy monocarboxylic acid comprising a butyric acid core with a single hydroxy substituent in the 3- position; a ketone body whose levels are raised during ketosis, used as an energy source by the brain during fasting in humans. Also used to synthesise biodegradable plastics. It has a role as a human metabolite. It is a hydroxybutyric acid, a 3-hydroxy monocarboxylic acid and an (omega-1)-hydroxy fatty acid. It is functionally related to a butyric acid. It is a conjugate acid of a 3-hydroxybutyrate.
2D Structure
Properties
C4H8O3
Molecular Formula
104.10
Molecular Weight
g/mol
104.0473
Exact Mass
Da
-0.5
XLogP
Drug-like (Lipinski: < 5)
57.5
TPSA
Good oral absorption (< 140 A²)
2
H-Bond Donors
3
H-Bond Acceptors
69
Complexity
SMILES
Canonical SMILES
SMILES: CC(CC(=O)O)OIsomeric SMILES
SMILES: CC(CC(=O)O)OSynonyms(20)
3-hydroxybutyric acid3-hydroxybutanoic acid300-85-6Butanoic acid, 3-hydroxy-beta-Hydroxybutyric acid3 HBA3-Hydroxybuttersaeurebeta-HydroxybuttersaeureDL-beta-Hydroxybutyric acidbeta-Hydroxy-n-butyric acid3-hydroxy-butanoic acidbeta-hydroxy-butyrate(1)-3-Hydroxybutyric acidHydroxybutyric acid, dl-NSC-3806
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to 3-Hydroxybutyric Acid
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