(R)-3-Hydroxyhexanoic acid (CHEM039931)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 19:22:11 UTC
Update Date2016-11-09 01:22:09 UTC
Accession NumberCHEM039931
Identification
Common Name(R)-3-Hydroxyhexanoic acid
ClassSmall Molecule
Description(R)-3-Hydroxyhexanoic acid belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain (R)-3-Hydroxyhexanoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral (R)-3-Hydroxyhexanoic acid exists in all eukaryotes, ranging from yeast to humans (R)-3-Hydroxyhexanoic acid participates in a number of enzymatic reactions, within cattle. In particular, (R)-3-Hydroxyhexanoic acid can be biosynthesized from 3-oxohexanoic acid; which is catalyzed by the enzyme fatty acid synthase. Beta ketoacyl synthase domain. In addition, (R)-3-Hydroxyhexanoic acid can be converted into trans-hex-2-enoic acid through the action of the enzyme fatty acid synthase. dyhydrase domain. In cattle, (R)-3-hydroxyhexanoic acid is involved in the metabolic pathway called fatty acid biosynthesis pathway.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(R)-3-HydroxyhexanoateGenerator
(3R)-3-HydroxyhexanoateHMDB
(3R)-3-Hydroxyhexanoic acidHMDB
(±)-3-hydroxyhexanoateHMDB
(±)-3-hydroxyhexanoic acidHMDB
3-HydroxycaproateHMDB
3-Hydroxycaproic acidHMDB
3-HydroxyhexanoateHMDB
3-Hydroxyhexanoic acidHMDB
D-beta-HydroxycaproateHMDB
D-beta-Hydroxycaproic acidHMDB
D-Β-hydroxycaproateHMDB
D-Β-hydroxycaproic acidHMDB
FA(6:0(3-OH))HMDB
FA(6:0(3R-OH))HMDB
beta-Hydroxy-N-caproateHMDB
beta-Hydroxy-N-caproic acidHMDB
beta-HydroxycaproateHMDB
beta-Hydroxycaproic acidHMDB
beta-HydroxyhexanoateHMDB
beta-Hydroxyhexanoic acidHMDB
Β-hydroxy-N-caproateHMDB
Β-hydroxy-N-caproic acidHMDB
Β-hydroxycaproateHMDB
Β-hydroxycaproic acidHMDB
Β-hydroxyhexanoateHMDB
Β-hydroxyhexanoic acidHMDB
(R)-3-Hydroxyhexanoic acidHMDB
Chemical FormulaC6H12O3
Average Molecular Mass132.158 g/mol
Monoisotopic Mass132.079 g/mol
CAS Registry Number77877-35-1
IUPAC Name(3R)-3-hydroxyhexanoic acid
Traditional Name3R-hydroxy-hexanoic acid
SMILES[H][C@@](O)(CCC)CC(O)=O
InChI IdentifierInChI=1S/C6H12O3/c1-2-3-5(7)4-6(8)9/h5,7H,2-4H2,1H3,(H,8,9)/t5-/m1/s1
InChI KeyHPMGFDVTYHWBAG-RXMQYKEDSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassHydroxy acids and derivatives
Sub ClassMedium-chain hydroxy acids and derivatives
Direct ParentMedium-chain hydroxy acids and derivatives
Alternative Parents
Substituents
  • Medium-chain hydroxy acid
  • Medium-chain fatty acid
  • Beta-hydroxy acid
  • Hydroxy fatty acid
  • Fatty acyl
  • Fatty acid
  • Secondary alcohol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic oxide
  • Alcohol
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organooxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility133 g/LALOGPS
logP0.57ALOGPS
logP0.58ChemAxon
logS0ALOGPS
pKa (Strongest Acidic)4.67ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity32.59 m³·mol⁻¹ChemAxon
Polarizability13.87 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-5263808e33ccb6565b3cSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-009i-9330000000-5a1f5b24235b7a70fabaSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0159-5900000000-16b15ce70244c2b64d0cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014j-9300000000-3cfe9ed23a846d781f37Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-b3878b3c92a65ddc51fdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-5900000000-ae1b58fe367907c50ffeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05nr-9300000000-f5a6c18cc1d3fca5f109Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05mo-9000000000-7911aea05314b944272cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0avi-9100000000-82b86020a271d61ba1b5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052f-9000000000-5b86d65468321ff15426Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-ab813e477e382c5c6c08Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-053r-6900000000-605bc451889b03fcac77Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4l-9100000000-e58c13d9ebd5ab0dbbbfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-191e4c2a7ad7ea5541ddSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0010718
FooDB IDFDB027868
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID8373213
ChEBI IDNot Available
PubChem Compound ID10197713
Kegg Compound IDNot Available
YMDB IDYMDB16201
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available