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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:42:45 UTC
Update Date2022-03-07 02:56:29 UTC
HMDB IDHMDB0040169
Secondary Accession Numbers
  • HMDB40169
Metabolite Identification
Common Namexi-5-Hydroxydodecanoic acid
Descriptionxi-5-Hydroxydodecanoic acid 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. Based on a literature review a small amount of articles have been published on xi-5-Hydroxydodecanoic acid.
Structure
Data?1563863500
Synonyms
ValueSource
XI-5-hydroxydodecanoateGenerator
5-HydroxydecanoateHMDB
5-Hydroxydecanoic acid sodiumHMDB
Chemical FormulaC12H24O3
Average Molecular Weight216.3172
Monoisotopic Molecular Weight216.172544634
IUPAC Name5-hydroxydodecanoic acid
Traditional Name5-hydroxydodecanoic acid
CAS Registry Number7779-95-5
SMILES
CCCCCCCC(O)CCCC(O)=O
InChI Identifier
InChI=1S/C12H24O3/c1-2-3-4-5-6-8-11(13)9-7-10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)
InChI KeyLXNOENXQFNYMGT-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
  • Hydroxy fatty acid
  • Secondary alcohol
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Process
Role
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 Solubility0.37 g/LALOGPS
logP3.55ALOGPS
logP3.09ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)4.71ChemAxon
pKa (Strongest Basic)-1.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity60.35 m³·mol⁻¹ChemAxon
Polarizability26.6 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]+153.68631661259
DarkChem[M-H]-151.43131661259
DeepCCS[M+H]+152.53930932474
DeepCCS[M-H]-148.51430932474
DeepCCS[M-2H]-185.91130932474
DeepCCS[M+Na]+161.59630932474
AllCCS[M+H]+156.532859911
AllCCS[M+H-H2O]+153.032859911
AllCCS[M+NH4]+159.732859911
AllCCS[M+Na]+160.732859911
AllCCS[M-H]-156.032859911
AllCCS[M+Na-2H]-157.132859911
AllCCS[M+HCOO]-158.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
xi-5-Hydroxydodecanoic acidCCCCCCCC(O)CCCC(O)=O2964.2Standard polar33892256
xi-5-Hydroxydodecanoic acidCCCCCCCC(O)CCCC(O)=O1678.9Standard non polar33892256
xi-5-Hydroxydodecanoic acidCCCCCCCC(O)CCCC(O)=O1762.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
xi-5-Hydroxydodecanoic acid,1TMS,isomer #1CCCCCCCC(CCCC(=O)O)O[Si](C)(C)C1819.1Semi standard non polar33892256
xi-5-Hydroxydodecanoic acid,1TMS,isomer #2CCCCCCCC(O)CCCC(=O)O[Si](C)(C)C1800.9Semi standard non polar33892256
xi-5-Hydroxydodecanoic acid,2TMS,isomer #1CCCCCCCC(CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C1864.1Semi standard non polar33892256
xi-5-Hydroxydodecanoic acid,1TBDMS,isomer #1CCCCCCCC(CCCC(=O)O)O[Si](C)(C)C(C)(C)C2054.7Semi standard non polar33892256
xi-5-Hydroxydodecanoic acid,1TBDMS,isomer #2CCCCCCCC(O)CCCC(=O)O[Si](C)(C)C(C)(C)C2034.1Semi standard non polar33892256
xi-5-Hydroxydodecanoic acid,2TBDMS,isomer #1CCCCCCCC(CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2310.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - xi-5-Hydroxydodecanoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-01bi-9500000000-ad1773be27b82df815602017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - xi-5-Hydroxydodecanoic acid GC-MS (2 TMS) - 70eV, Positivesplash10-00fr-9142000000-23c44f188a84cf9ceb552017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - xi-5-Hydroxydodecanoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - xi-5-Hydroxydodecanoic acid 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 - xi-5-Hydroxydodecanoic acid 10V, Positive-QTOFsplash10-0002-0910000000-9dcefa574b0df61bc1f72017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-5-Hydroxydodecanoic acid 20V, Positive-QTOFsplash10-0002-5900000000-ab1ed706b74fa4afc1b62017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-5-Hydroxydodecanoic acid 40V, Positive-QTOFsplash10-0006-9200000000-57beaa3cde6f421891d02017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-5-Hydroxydodecanoic acid 10V, Negative-QTOFsplash10-014i-0590000000-3bca03ff5aa2b2e70c6a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-5-Hydroxydodecanoic acid 20V, Negative-QTOFsplash10-00kb-2940000000-5bdadc0befe0b12ec8582017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-5-Hydroxydodecanoic acid 40V, Negative-QTOFsplash10-052g-9400000000-eea20377b61c578878fe2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-5-Hydroxydodecanoic acid 10V, Positive-QTOFsplash10-0002-4910000000-dfcc2f4eb85744dd86592021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-5-Hydroxydodecanoic acid 20V, Positive-QTOFsplash10-0ab9-9300000000-586d68f7d3dcf8638bc82021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-5-Hydroxydodecanoic acid 40V, Positive-QTOFsplash10-052f-9000000000-6ebd5841f6c87576ffc72021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-5-Hydroxydodecanoic acid 10V, Negative-QTOFsplash10-014i-0190000000-d6a838a966a9f74f4b3b2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-5-Hydroxydodecanoic acid 20V, Negative-QTOFsplash10-014j-7790000000-233608bc683eb68733412021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-5-Hydroxydodecanoic acid 40V, Negative-QTOFsplash10-052g-9700000000-bf39f7afb240f25651312021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
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 IDFDB019878
KNApSAcK IDNot Available
Chemspider ID22928
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound24520
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.