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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:40:18 UTC
Update Date2021-10-13 06:12:44 UTC
HMDB IDHMDB0030997
Secondary Accession Numbers
  • HMDB30997
Metabolite Identification
Common NameCyclohexaneundecanoic acid
DescriptionCyclohexaneundecanoic acid belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Based on a literature review a small amount of articles have been published on Cyclohexaneundecanoic acid.
Structure
Data?1563862068
Synonyms
ValueSource
CyclohexaneundecanoateGenerator
Omega-cyclohexylundecanoic acidMeSH
11-Cyclohexylundecanoic acidHMDB
Cyclohexylundecanoic acidHMDB
Cyclohexaneundecanoic acidKEGG
11-CyclohexylundecanoateGenerator
Chemical FormulaC17H32O2
Average Molecular Weight268.4348
Monoisotopic Molecular Weight268.240230268
IUPAC Name11-cyclohexylundecanoic acid
Traditional Nameω-cyclohexylundecanoic acid
CAS Registry NumberNot Available
SMILES
OC(=O)CCCCCCCCCCC1CCCCC1
InChI Identifier
InChI=1S/C17H32O2/c18-17(19)15-11-6-4-2-1-3-5-8-12-16-13-9-7-10-14-16/h16H,1-15H2,(H,18,19)
InChI KeyWFTPSUGFEZHCGU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentLong-chain fatty acids
Alternative Parents
Substituents
  • Long-chain fatty acid
  • Carbocyclic fatty acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Biological location

Source

Route of exposure

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point55.4 - 56.6 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.029 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.00017 g/LALOGPS
logP10(7.3) g/LALOGPS
logP10(6.08) g/LChemAxon
logS10(-6.2) g/LALOGPS
pKa (Strongest Acidic)4.95ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity79.83 m³·mol⁻¹ChemAxon
Polarizability35.02 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+167.33231661259
DarkChem[M-H]-164.43131661259

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Cyclohexaneundecanoic acidOC(=O)CCCCCCCCCCC1CCCCC12982.0Standard polar33892256
Cyclohexaneundecanoic acidOC(=O)CCCCCCCCCCC1CCCCC12054.6Standard non polar33892256
Cyclohexaneundecanoic acidOC(=O)CCCCCCCCCCC1CCCCC12153.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Cyclohexaneundecanoic acid,1TMS,isomer #1C[Si](C)(C)OC(=O)CCCCCCCCCCC1CCCCC12266.4Semi standard non polar33892256
Cyclohexaneundecanoic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCCCCCCCCCC1CCCCC12516.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Cyclohexaneundecanoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-003u-6920000000-0a90ee737e6f6ed04b7f2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cyclohexaneundecanoic acid GC-MS (1 TMS) - 70eV, Positivesplash10-00gi-9740000000-b3f11988f81d4232db492017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cyclohexaneundecanoic 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 - Cyclohexaneundecanoic acid 10V, Positive-QTOFsplash10-0udi-0090000000-a781255fdf48124a2ca02015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclohexaneundecanoic acid 20V, Positive-QTOFsplash10-107j-5690000000-f6049e66f75536e405352015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclohexaneundecanoic acid 40V, Positive-QTOFsplash10-06uv-7920000000-06e0999ef4e7a02dd3602015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclohexaneundecanoic acid 10V, Negative-QTOFsplash10-014i-0090000000-160cafd6bb10272fb0b92015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclohexaneundecanoic acid 20V, Negative-QTOFsplash10-01ba-1090000000-3193e5c508d276cdd1482015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclohexaneundecanoic acid 40V, Negative-QTOFsplash10-0a4l-9330000000-888ab17af29346972dc62015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclohexaneundecanoic acid 10V, Positive-QTOFsplash10-0uyi-2190000000-b89119b0b8ec2214a6902021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclohexaneundecanoic acid 20V, Positive-QTOFsplash10-0kuv-9530000000-4542f83e762a9b1204d92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclohexaneundecanoic acid 40V, Positive-QTOFsplash10-0532-9100000000-915adb9e18a67d0bc3ef2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclohexaneundecanoic acid 10V, Negative-QTOFsplash10-014i-0090000000-2e0b01048ab8e615cf322021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclohexaneundecanoic acid 20V, Negative-QTOFsplash10-014j-0090000000-9736737fa63391f1a7552021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclohexaneundecanoic acid 40V, Negative-QTOFsplash10-0007-5940000000-07ba8c42dd18aa0874b72021-09-22Wishart 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 IDFDB002985
KNApSAcK IDC00000349
Chemspider ID167310
KEGG Compound IDC12100
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound192796
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1824121
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.