12-Hydroxydodecanoic acid (CHEM035316)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 05:39:24 UTC
Update Date2016-11-09 01:21:17 UTC
Accession NumberCHEM035316
Identification
Common Name12-Hydroxydodecanoic acid
ClassSmall Molecule
DescriptionA medium-chain fatty acid that is the 12-hydroxylated derivative of lauric acid.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
12-Hydroxy lauric acidChEBI
2-Hydroxy-dodecanoic acidChEBI
Omega-hydroxy lauric acidChEBI
Omega-hydroxydodecanoic acidChEBI
Omega-OH dodecanoic acidChEBI
Omega-OH lauric acidChEBI
12-Hydroxy laateGenerator
12-Hydroxy laic acidGenerator
2-Hydroxy-dodecanoateGenerator
Omega-hydroxy laateGenerator
Omega-hydroxy laic acidGenerator
Omega-hydroxydodecanoateGenerator
Omega-OH dodecanoateGenerator
Omega-OH laateGenerator
Omega-OH laic acidGenerator
12-HydroxydodecanoateGenerator
12-HydroxylaurateHMDB
12-Hydroxylauric acidHMDB, MeSH
Omega hydroxy dodecanoateHMDB
Omega hydroxy dodecanoic acidHMDB
Omega-hydroxylauric acidMeSH, HMDB
12-Hydroxydodecanoic acidChEBI
SabinateGenerator, HMDB
Chemical FormulaC12H24O3
Average Molecular Mass216.317 g/mol
Monoisotopic Mass216.173 g/mol
CAS Registry Number505-95-3
IUPAC Name12-hydroxydodecanoic acid
Traditional Name12-hydroxydodecanoic acid
SMILESOCCCCCCCCCCCC(O)=O
InChI IdentifierInChI=1S/C12H24O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h13H,1-11H2,(H,14,15)
InChI KeyZDHCZVWCTKTBRY-UHFFFAOYSA-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
  • Hydroxy fatty acid
  • Straight chain fatty acid
  • Fatty acyl
  • Fatty acid
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Carbonyl group
  • Organic oxide
  • Organic oxygen compound
  • Alcohol
  • Organooxygen compound
  • Primary alcohol
  • Hydrocarbon derivative
  • 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 Solubility0.21 g/LALOGPS
logP3.5ALOGPS
logP3.04ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)4.95ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity60.61 m³·mol⁻¹ChemAxon
Polarizability26.85 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-053v-9100000000-a92cb682b3bdad87a6b8Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000t-9600000000-80739833ebc1d91a8f41Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-053v-9100000000-a92cb682b3bdad87a6b8Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000t-9600000000-80739833ebc1d91a8f41Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-8900000000-cca19c514cbd27e8ceb0Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-00di-9661000000-4b85552e5625e377c6baSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-014i-1790000000-86939bdc2617444c9391Spectrum
LC-MS/MSLC-MS/MS Spectrum - 40V, Negativesplash10-052f-9200000000-897a99eb6e667c5ecef1Spectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-014i-0090000000-bf2f637495ab7368ab08Spectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-001i-9500000000-8b9aea66eb0e0ded6c6bSpectrum
LC-MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-9dcbfcf4beef873ee06aSpectrum
LC-MS/MSLC-MS/MS Spectrum - 20V, Negativesplash10-014i-0190000000-472d75ec2602139f5cc6Spectrum
LC-MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-0a59-9200000000-6ad7fc879c5d723218a0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0910000000-844a5190b2e310ec626fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000t-1900000000-499d158a0890694b2f7dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-07gv-9600000000-cc905025c302321c2c33Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0790000000-ba75e81dad07b4533bfaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kb-1920000000-64041ca2f1e9970c6e5eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4m-9600000000-2c68993598743f556da6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0190000000-9d7bab7f261095aca280Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014j-2890000000-c7f539a275c9a02bb82bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002f-9400000000-276cebbd2318c8b4ae1dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0671-9410000000-b1c59c70e8e4ae8d9b2fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0avi-9100000000-b3eb89584383f4392851Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-c3285b34ced442e30df5Spectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
2D NMR[1H,13C] 2D NMR SpectrumNot AvailableSpectrum
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 IDDB03704
HMDB IDHMDB0002059
FooDB IDFDB022822
Phenol Explorer IDNot Available
KNApSAcK IDC00001219
BiGG IDNot Available
BioCyc IDNot Available
METLIN ID6465
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID71366
ChEBI ID39567
PubChem Compound ID79034
Kegg Compound IDC08317
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=113393
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=16719385
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=2155662
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=7872779
5. Sanghani PC, Robinson H, Bosron WF, Hurley TD: Human glutathione-dependent formaldehyde dehydrogenase. Structures of apo, binary, and inhibitory ternary complexes. Biochemistry. 2002 Sep 3;41(35):10778-86.