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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:40:18 UTC
Update Date2019-07-23 06:07:48 UTC
HMDB IDHMDB0030996
Secondary Accession Numbers
  • HMDB30996
Metabolite Identification
Common Name(2'E,4'Z,7'Z,8E)-Colnelenic acid
Description(2'E,4'Z,7'Z,8E)-Colnelenic acid, also known as acide colnelenique or (2'e,4'z,7'z,8E)-colnelenate, 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 significant number of articles have been published on (2'E,4'Z,7'Z,8E)-Colnelenic acid.
Structure
Data?1563862068
Synonyms
ValueSource
(8E)-9-[(1E,3Z,6Z)-Nona-1,3,6-trien-1-yloxy]-8-nonenoic acidChEBI
Acide colneleniqueChEBI
(8E)-9-[(1E,3Z,6Z)-Nona-1,3,6-trien-1-yloxy]non-8-enoateKegg
(8E)-9-[(1E,3Z,6Z)-Nona-1,3,6-trien-1-yloxy]-8-nonenoateGenerator
(8E)-9-[(1E,3Z,6Z)-Nona-1,3,6-trien-1-yloxy]non-8-enoic acidGenerator
(2'e,4'z,7'z,8E)-ColnelenateGenerator
Colnelenic acidHMDB
ColnelenateGenerator
Chemical FormulaC18H28O3
Average Molecular Weight292.4131
Monoisotopic Molecular Weight292.203844762
IUPAC Name(8E)-9-[(1E,3Z,6Z)-nona-1,3,6-trien-1-yloxy]non-8-enoic acid
Traditional Namecolnelenic acid
CAS Registry Number52591-16-9
SMILES
CC\C=C/C\C=C/C=C/O\C=C\CCCCCCC(O)=O
InChI Identifier
InChI=1S/C18H28O3/c1-2-3-4-5-7-10-13-16-21-17-14-11-8-6-9-12-15-18(19)20/h3-4,7,10,13-14,16-17H,2,5-6,8-9,11-12,15H2,1H3,(H,19,20)/b4-3-,10-7-,16-13+,17-14+
InChI KeyOYKAXBUWOIRLGF-VMBRNALUSA-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
  • Unsaturated fatty acid
  • Straight chain fatty acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Biological location

Source

Route of exposure

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 Solubility0.00092 g/LALOGPS
logP10(6.04) g/LALOGPS
logP10(5.2) g/LChemAxon
logS10(-5.5) g/LALOGPS
pKa (Strongest Acidic)4.77ChemAxon
pKa (Strongest Basic)-5.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity90.85 m³·mol⁻¹ChemAxon
Polarizability34.56 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+180.30231661259
DarkChem[M-H]-178.71231661259
DeepCCS[M+H]+174.41930932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(2'E,4'Z,7'Z,8E)-Colnelenic acidCC\C=C/C\C=C/C=C/O\C=C\CCCCCCC(O)=O3814.7Standard polar33892256
(2'E,4'Z,7'Z,8E)-Colnelenic acidCC\C=C/C\C=C/C=C/O\C=C\CCCCCCC(O)=O2170.7Standard non polar33892256
(2'E,4'Z,7'Z,8E)-Colnelenic acidCC\C=C/C\C=C/C=C/O\C=C\CCCCCCC(O)=O2399.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(2'E,4'Z,7'Z,8E)-Colnelenic acid,1TMS,isomer #1CC/C=C\C/C=C\C=C\O/C=C/CCCCCCC(=O)O[Si](C)(C)C2427.4Semi standard non polar33892256
(2'E,4'Z,7'Z,8E)-Colnelenic acid,1TBDMS,isomer #1CC/C=C\C/C=C\C=C\O/C=C/CCCCCCC(=O)O[Si](C)(C)C(C)(C)C2660.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (2'E,4'Z,7'Z,8E)-Colnelenic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-7690000000-8f2ed90aa8ba581b4ba62017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2'E,4'Z,7'Z,8E)-Colnelenic acid GC-MS (1 TMS) - 70eV, Positivesplash10-00g1-9752000000-33ded4e0e803308d139f2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2'E,4'Z,7'Z,8E)-Colnelenic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2'E,4'Z,7'Z,8E)-Colnelenic 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 - (2'E,4'Z,7'Z,8E)-Colnelenic acid 10V, Positive-QTOFsplash10-002f-0390000000-24167fccbcbca058fa382016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2'E,4'Z,7'Z,8E)-Colnelenic acid 20V, Positive-QTOFsplash10-05fr-5930000000-3ff909d8d0d16ad584bb2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2'E,4'Z,7'Z,8E)-Colnelenic acid 40V, Positive-QTOFsplash10-05fu-9600000000-afce4dcbb5a3dd4850372016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2'E,4'Z,7'Z,8E)-Colnelenic acid 10V, Negative-QTOFsplash10-0006-0690000000-5b08641550287fb1636f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2'E,4'Z,7'Z,8E)-Colnelenic acid 20V, Negative-QTOFsplash10-052o-0930000000-61bb70b8930777aa1c0c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2'E,4'Z,7'Z,8E)-Colnelenic acid 40V, Negative-QTOFsplash10-0a4i-5900000000-f5c1ca5da90d653d038e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2'E,4'Z,7'Z,8E)-Colnelenic acid 10V, Positive-QTOFsplash10-002f-4890000000-73b174d9029f91e235562021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2'E,4'Z,7'Z,8E)-Colnelenic acid 20V, Positive-QTOFsplash10-016u-7910000000-0b6a44e39050e5e7ad072021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2'E,4'Z,7'Z,8E)-Colnelenic acid 40V, Positive-QTOFsplash10-00ou-9300000000-f212a73f4ef36e0f69d12021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2'E,4'Z,7'Z,8E)-Colnelenic acid 10V, Negative-QTOFsplash10-0006-0190000000-1ed5c293b8aa265ea6e42021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2'E,4'Z,7'Z,8E)-Colnelenic acid 20V, Negative-QTOFsplash10-0596-1960000000-4cf41c03854e9c41d3d12021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2'E,4'Z,7'Z,8E)-Colnelenic acid 40V, Negative-QTOFsplash10-0596-6900000000-b71fba20e5ba5116a1522021-09-25Wishart 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 IDFDB002984
KNApSAcK IDC00000448
Chemspider ID4945818
KEGG Compound IDC16320
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6441679
PDB IDNot Available
ChEBI ID60959
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.