(R)-3-Hydroxydecanoic acid (CHEM039934)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 19:22:16 UTC
Update Date2016-11-09 01:22:10 UTC
Accession NumberCHEM039934
Identification
Common Name(R)-3-Hydroxydecanoic acid
ClassSmall Molecule
Description(R)-3-Hydroxydecanoic acid, also known as (r)-(r)-(r)-3-hydroxydecanoic acid or (r)-3-hydroxydecanoic 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-Hydroxydecanoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral (R)-3-Hydroxydecanoic acid exists in all eukaryotes, ranging from yeast to humans (R)-3-Hydroxydecanoic acid participates in a number of enzymatic reactions, within cattle. In particular, (R)-3-Hydroxydecanoic acid can be biosynthesized from 3-oxodecanoic acid through the action of the enzyme fatty acid synthase. Beta ketoacyl synthase domain. In addition, (R)-3-Hydroxydecanoic acid can be converted into trans-dec-2-enoic acid through the action of the enzyme fatty acid synthase. dyhydrase domain. In cattle, (R)-(r)-(r)-3-hydroxydecanoic 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-HydroxydecanoateGenerator
3-HDAHMDB
3-Hydroxydecanoic acidHMDB
beta-Hydroxydecanoic acidHMDB
Myrmicacin, (+-)-isomerHMDB
Myrmicacin monosodium (+-)-isomerHMDB
3-Hydroxy-decanoic acidHMDB
Myrmicacin, (R)-isomerHMDB
MyrmicacinHMDB
Chemical FormulaC10H20O3
Average Molecular Mass188.264 g/mol
Monoisotopic Mass188.141 g/mol
CAS Registry NumberNot Available
IUPAC Name(3R)-3-hydroxydecanoic acid
Traditional Name(R)-3-hydroxydecanoic acid
SMILES[H][C@@](O)(CCCCCCC)CC(O)=O
InChI IdentifierInChI=1S/C10H20O3/c1-2-3-4-5-6-7-9(11)8-10(12)13/h9,11H,2-8H2,1H3,(H,12,13)/t9-/m1/s1
InChI KeyFYSSBMZUBSBFJL-SECBINFHSA-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 Solubility1.74 g/LALOGPS
logP2.6ALOGPS
logP2.36ChemAxon
logS-2ALOGPS
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 Count8ChemAxon
Refractivity50.99 m³·mol⁻¹ChemAxon
Polarizability22.35 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-007c-9200000000-f9795d95896f66d90766Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-010c-9041000000-b9b51f3624f22e4b6c9dSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00dr-0900000000-1d9eae6ad3d5e431996bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fmr-3900000000-bbd0b333dda24219033aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9200000000-7cc23eacacf566b10ff0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-1900000000-46d09f9537cea04f6e13Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-054x-3900000000-76f4dd284af0c499a0a8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6u-9400000000-84da3410c532bb2e2273Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-1900000000-2019592125745914c6e0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a6r-9800000000-b6a04af2348e32c41166Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9000000000-8f7fd17dc3ad7497c377Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-009i-9800000000-2661614f9f11754f0d3aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4l-9000000000-b7cbaa25fb90f53def32Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-6609ad3e1fed5bc9c4caSpectrum
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 IDHMDB0010725
FooDB IDFDB027873
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID4472223
ChEBI IDNot Available
PubChem Compound ID5312798
Kegg Compound IDNot Available
YMDB IDYMDB16207
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available