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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:20:40 UTC
Update Date2022-03-07 02:56:01 UTC
HMDB IDHMDB0038996
Secondary Accession Numbers
  • HMDB38996
Metabolite Identification
Common Name(Z)-6-Tetradecene-1,3-diyne-5,8-diol
Description(Z)-6-Tetradecene-1,3-diyne-5,8-diol belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Based on a literature review a small amount of articles have been published on (Z)-6-Tetradecene-1,3-diyne-5,8-diol.
Structure
Data?1563863293
SynonymsNot Available
Chemical FormulaC14H20O2
Average Molecular Weight220.3074
Monoisotopic Molecular Weight220.146329884
IUPAC Name(6Z)-tetradec-6-en-1,3-diyne-5,8-diol
Traditional Name(6Z)-tetradec-6-en-1,3-diyne-5,8-diol
CAS Registry Number77769-23-4
SMILES
CCCCCCC(O)\C=C/C(O)C#CC#C
InChI Identifier
InChI=1S/C14H20O2/c1-3-5-7-8-10-14(16)12-11-13(15)9-6-4-2/h2,11-16H,3,5,7-8,10H2,1H3/b12-11-
InChI KeyAGXXOOILRXZQTH-QXMHVHEDSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohols
Direct ParentFatty alcohols
Alternative Parents
Substituents
  • Fatty alcohol
  • Secondary alcohol
  • Acetylide
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • 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 Solubility0.017 g/LALOGPS
logP2.95ALOGPS
logP2.8ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)13.07ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity68.03 m³·mol⁻¹ChemAxon
Polarizability26.82 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]+155.7531661259
DarkChem[M-H]-153.74631661259
DeepCCS[M+H]+156.33530932474
DeepCCS[M-H]-152.31630932474
DeepCCS[M-2H]-189.38730932474
DeepCCS[M+Na]+165.19630932474
AllCCS[M+H]+159.232859911
AllCCS[M+H-H2O]+155.532859911
AllCCS[M+NH4]+162.632859911
AllCCS[M+Na]+163.632859911
AllCCS[M-H]-157.432859911
AllCCS[M+Na-2H]-158.432859911
AllCCS[M+HCOO]-159.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(Z)-6-Tetradecene-1,3-diyne-5,8-diolCCCCCCC(O)\C=C/C(O)C#CC#C3134.5Standard polar33892256
(Z)-6-Tetradecene-1,3-diyne-5,8-diolCCCCCCC(O)\C=C/C(O)C#CC#C1782.5Standard non polar33892256
(Z)-6-Tetradecene-1,3-diyne-5,8-diolCCCCCCC(O)\C=C/C(O)C#CC#C1844.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(Z)-6-Tetradecene-1,3-diyne-5,8-diol,1TMS,isomer #1C#CC#CC(O)/C=C\C(CCCCCC)O[Si](C)(C)C1857.5Semi standard non polar33892256
(Z)-6-Tetradecene-1,3-diyne-5,8-diol,1TMS,isomer #2C#CC#CC(/C=C\C(O)CCCCCC)O[Si](C)(C)C1938.6Semi standard non polar33892256
(Z)-6-Tetradecene-1,3-diyne-5,8-diol,2TMS,isomer #1C#CC#CC(/C=C\C(CCCCCC)O[Si](C)(C)C)O[Si](C)(C)C1930.3Semi standard non polar33892256
(Z)-6-Tetradecene-1,3-diyne-5,8-diol,1TBDMS,isomer #1C#CC#CC(O)/C=C\C(CCCCCC)O[Si](C)(C)C(C)(C)C2090.8Semi standard non polar33892256
(Z)-6-Tetradecene-1,3-diyne-5,8-diol,1TBDMS,isomer #2C#CC#CC(/C=C\C(O)CCCCCC)O[Si](C)(C)C(C)(C)C2150.4Semi standard non polar33892256
(Z)-6-Tetradecene-1,3-diyne-5,8-diol,2TBDMS,isomer #1C#CC#CC(/C=C\C(CCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2366.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (Z)-6-Tetradecene-1,3-diyne-5,8-diol GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-9810000000-d69ddaaf1529ee4fe4822017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (Z)-6-Tetradecene-1,3-diyne-5,8-diol GC-MS (2 TMS) - 70eV, Positivesplash10-004r-9132000000-6796e1aa0cadc6857ec22017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (Z)-6-Tetradecene-1,3-diyne-5,8-diol 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 - (Z)-6-Tetradecene-1,3-diyne-5,8-diol 10V, Positive-QTOFsplash10-0uk9-0290000000-95fbc7ff63422baec8cb2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-6-Tetradecene-1,3-diyne-5,8-diol 20V, Positive-QTOFsplash10-0zmr-7950000000-f41f8bfb32dd866c2a502016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-6-Tetradecene-1,3-diyne-5,8-diol 40V, Positive-QTOFsplash10-052f-9200000000-cee7537d10827d0a8eaa2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-6-Tetradecene-1,3-diyne-5,8-diol 10V, Negative-QTOFsplash10-014i-1190000000-106265424eaa338cda0d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-6-Tetradecene-1,3-diyne-5,8-diol 20V, Negative-QTOFsplash10-014i-6690000000-3983fa928394f98151262016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-6-Tetradecene-1,3-diyne-5,8-diol 40V, Negative-QTOFsplash10-004j-9500000000-44e471b1701a0b527dc62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-6-Tetradecene-1,3-diyne-5,8-diol 10V, Positive-QTOFsplash10-0fe0-3940000000-afe36e1d0002fa230db92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-6-Tetradecene-1,3-diyne-5,8-diol 20V, Positive-QTOFsplash10-000i-9300000000-0a74b2601c8860b421ae2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-6-Tetradecene-1,3-diyne-5,8-diol 40V, Positive-QTOFsplash10-0059-9200000000-598cce176aa0f071dc632021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-6-Tetradecene-1,3-diyne-5,8-diol 10V, Negative-QTOFsplash10-014i-0090000000-24bb440bb202cd62f6002021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-6-Tetradecene-1,3-diyne-5,8-diol 20V, Negative-QTOFsplash10-014i-5960000000-0b9a47c66e2094c38f6b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-6-Tetradecene-1,3-diyne-5,8-diol 40V, Negative-QTOFsplash10-0a4i-9300000000-97e99dd78ae2d2fa05df2021-09-22Wishart 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 IDFDB018484
KNApSAcK IDNot Available
Chemspider ID35014709
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound129662470
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.