Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB110736
Identification
Name: (S)-3-hydroxy-isobutanoate
Description:Not Available
Structure
Thumb
Synonyms:
  • (S)-3-hydroxy-2-methylpropanoate
  • (S)-3-Hydroxyisobutyric acid
  • (S)-3-OH-iso-but
  • (S)-3-OH-isobutyrate
  • (S)-3-hydroxy-isobutyrate
Chemical Formula: C4H7O3
Average Molecular Weight: 104.0473441231
Monoisotopic Molecular Weight: 104.0473441231
InChI Key: DBXBTMSZEOQQDU-VKHMYHEASA-M
InChI: InChI=1S/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1/t3-/m0/s1
CAS number: Not Available
IUPAC Name:Not Available
Traditional IUPAC Name: Not Available
SMILES:CC(C([O-])=O)CO
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as beta hydroxy acids and derivatives. These are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom.
Kingdom Organic compounds
Super ClassOrganic acids and derivatives
Class Hydroxy acids and derivatives
Sub ClassBeta hydroxy acids and derivatives
Direct Parent Beta hydroxy acids and derivatives
Alternative Parents
Substituents
  • Beta-hydroxy acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Organic anion
  • Aliphatic acyclic compound
Molecular Framework Aliphatic acyclic compounds
External Descriptors
  • hydroxy monocarboxylic acid anion (CHEBI:11805)
  • 3-hydroxy-isobutyrate (CPD-12176)
Physical Properties
State: Not Available
Charge:Not Available
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Mass103.0964ChemAxon
logP-1.6353ChemAxon
H-bond acceptors3ChemAxon
H-bond donors1ChemAxon
Rotatable bonds2ChemAxon
PSA60.3600ChemAxon
RO5 violations0ChemAxon
RO3 violations1ChemAxon
Refractivity22.3333ChemAxon
Atoms14ChemAxon
Rings0ChemAxon
Heavy atoms7ChemAxon
Hydrogen atoms7ChemAxon
Heteroatoms3ChemAxon
N/O atoms3ChemAxon
Inorganic atoms0ChemAxon
Halogen atoms0ChemAxon
Chiral centers1ChemAxon
R/S chiral centers0ChemAxon
Unknown chiral centers0ChemAxon
Undefined chiral centers1ChemAxon
Stereo double bonds0ChemAxon
Cis/trans stereo double bonds0ChemAxon
Unknown stereo double bonds0ChemAxon
Undefined stereo double bonds 0ChemAxon
Biological Properties
Cellular Locations: Not Available
Reactions:
Pathways:
Spectra
Spectra: Not Available
References
References: Not Available
Synthesis Reference: Not Available
Material Safety Data Sheet (MSDS) Not Available
External Links:
ResourceLink
PseudoCycCPD-12175