Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-02-26 19:01:08 UTC
Update Date2023-02-21 17:29:18 UTC
HMDB IDHMDB0059736
Secondary Accession Numbers
  • HMDB59736
Metabolite Identification
Common Name2-Hydroxyundecanoate
Description2-Hydroxyundecanoate belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. 2-Hydroxyundecanoate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Data?1677000558
Synonyms
ValueSource
2-Hydroxyundecanoic acidGenerator
2-Hydroxy hendecanoateGenerator
Chemical FormulaC11H22O3
Average Molecular Weight202.294
Monoisotopic Molecular Weight202.156894568
IUPAC Name2-hydroxyundecanoic acid
Traditional Name2-hydroxy hendecanoic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCCCC(O)C(O)=O
InChI Identifier
InChI=1S/C11H22O3/c1-2-3-4-5-6-7-8-9-10(12)11(13)14/h10,12H,2-9H2,1H3,(H,13,14)
InChI KeyMNRBGFKCVTVNBA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentMedium-chain fatty acids
Alternative Parents
Substituents
  • Medium-chain fatty acid
  • Branched fatty acid
  • Methyl-branched fatty acid
  • Hydroxy fatty acid
  • Alpha-hydroxy acid
  • Hydroxy acid
  • Monosaccharide
  • Secondary alcohol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Alcohol
  • Carbonyl group
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.29 g/LALOGPS
logP3.56ALOGPS
logP3.16ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)4.26ChemAxon
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity55.57 m³·mol⁻¹ChemAxon
Polarizability24.5 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+150.61831661259
DarkChem[M-H]-148.64231661259
DeepCCS[M+H]+151.21130932474
DeepCCS[M-H]-147.22430932474
DeepCCS[M-2H]-184.73330932474
DeepCCS[M+Na]+160.12130932474
AllCCS[M+H]+151.932859911
AllCCS[M+H-H2O]+148.232859911
AllCCS[M+NH4]+155.332859911
AllCCS[M+Na]+156.232859911
AllCCS[M-H]-150.632859911
AllCCS[M+Na-2H]-151.832859911
AllCCS[M+HCOO]-153.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-HydroxyundecanoateCCCCCCCCCC(O)C(O)=O2563.3Standard polar33892256
2-HydroxyundecanoateCCCCCCCCCC(O)C(O)=O1563.2Standard non polar33892256
2-HydroxyundecanoateCCCCCCCCCC(O)C(O)=O1636.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Hydroxyundecanoate,1TMS,isomer #1CCCCCCCCCC(O[Si](C)(C)C)C(=O)O1691.1Semi standard non polar33892256
2-Hydroxyundecanoate,1TMS,isomer #2CCCCCCCCCC(O)C(=O)O[Si](C)(C)C1644.7Semi standard non polar33892256
2-Hydroxyundecanoate,2TMS,isomer #1CCCCCCCCCC(O[Si](C)(C)C)C(=O)O[Si](C)(C)C1737.4Semi standard non polar33892256
2-Hydroxyundecanoate,1TBDMS,isomer #1CCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C(=O)O1911.4Semi standard non polar33892256
2-Hydroxyundecanoate,1TBDMS,isomer #2CCCCCCCCCC(O)C(=O)O[Si](C)(C)C(C)(C)C1869.9Semi standard non polar33892256
2-Hydroxyundecanoate,2TBDMS,isomer #1CCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2173.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxyundecanoate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxyundecanoate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyundecanoate 10V, Positive-QTOFsplash10-0f79-0940000000-71fd1baa7a279f4fe1e72019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyundecanoate 20V, Positive-QTOFsplash10-0570-3900000000-cb4b2402b2a52fe8841d2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyundecanoate 40V, Positive-QTOFsplash10-052f-9200000000-07577b99fb09badcc7492019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyundecanoate 10V, Negative-QTOFsplash10-0udi-0590000000-bb118c7645a25cb6b88d2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyundecanoate 20V, Negative-QTOFsplash10-0pc0-0920000000-9710e1af94bd94fb281f2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyundecanoate 40V, Negative-QTOFsplash10-056r-6900000000-49e1f3fb2713a59c7e9a2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyundecanoate 10V, Positive-QTOFsplash10-0zmr-9420000000-e07d795ddbe1e1354bbd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyundecanoate 20V, Positive-QTOFsplash10-0aor-9000000000-fff4e7afa451fb687db72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyundecanoate 40V, Positive-QTOFsplash10-0a4l-9000000000-af07fe7e1b1e3ffd0ad22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyundecanoate 10V, Negative-QTOFsplash10-0udi-0390000000-a5c2f404d7ccde2c281a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyundecanoate 20V, Negative-QTOFsplash10-0udi-1590000000-3309b1169d8273f727c02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyundecanoate 40V, Negative-QTOFsplash10-0006-9000000000-e39e9354b593b93015ea2021-09-22Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5282899
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.