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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:40:14 UTC
Update Date2022-03-07 02:56:51 UTC
HMDB IDHMDB0041033
Secondary Accession Numbers
  • HMDB41033
Metabolite Identification
Common Name1,7-Pentatriacontadien-11-ol
Description1,7-Pentatriacontadien-11-ol 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 1,7-Pentatriacontadien-11-ol.
Structure
Data?1563863616
SynonymsNot Available
Chemical FormulaC35H68O
Average Molecular Weight504.9138
Monoisotopic Molecular Weight504.527016798
IUPAC Name(7E)-pentatriaconta-1,7-dien-11-ol
Traditional Name(7E)-pentatriaconta-1,7-dien-11-ol
CAS Registry Number151454-18-1
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCC(O)CC\C=C\CCCCC=C
InChI Identifier
InChI=1S/C35H68O/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-34-35(36)33-31-29-27-12-10-8-6-4-2/h4,27,29,35-36H,2-3,5-26,28,30-34H2,1H3/b29-27+
InChI KeyMUCYVLDLUUTKSG-ORIPQNMZSA-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
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point68 - 69 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility7.9e-06 g/LALOGPS
logP10.92ALOGPS
logP13.97ChemAxon
logS-7.8ALOGPS
pKa (Strongest Acidic)18.58ChemAxon
pKa (Strongest Basic)-1.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count31ChemAxon
Refractivity165.67 m³·mol⁻¹ChemAxon
Polarizability72.78 ųChemAxon
Number of Rings0ChemAxon
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]+236.45231661259
DarkChem[M-H]-239.86731661259
DeepCCS[M+H]+229.69730932474
DeepCCS[M-H]-227.14730932474
DeepCCS[M-2H]-261.17430932474
DeepCCS[M+Na]+237.04230932474
AllCCS[M+H]+244.932859911
AllCCS[M+H-H2O]+243.532859911
AllCCS[M+NH4]+246.332859911
AllCCS[M+Na]+246.732859911
AllCCS[M-H]-234.832859911
AllCCS[M+Na-2H]-240.032859911
AllCCS[M+HCOO]-246.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,7-Pentatriacontadien-11-olCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC\C=C\CCCCC=C3285.8Standard polar33892256
1,7-Pentatriacontadien-11-olCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC\C=C\CCCCC=C3505.1Standard non polar33892256
1,7-Pentatriacontadien-11-olCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC\C=C\CCCCC=C3690.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1,7-Pentatriacontadien-11-ol,1TMS,isomer #1C=CCCCC/C=C/CCC(CCCCCCCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C3728.3Semi standard non polar33892256
1,7-Pentatriacontadien-11-ol,1TBDMS,isomer #1C=CCCCC/C=C/CCC(CCCCCCCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C4035.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,7-Pentatriacontadien-11-ol GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-5902700000-e8581566ecb9fb38031e2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,7-Pentatriacontadien-11-ol GC-MS (1 TMS) - 70eV, Positivesplash10-01w0-9610150000-3262835cb7cccfac97352017-10-06Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,7-Pentatriacontadien-11-ol 10V, Positive-QTOFsplash10-052r-0000970000-7483891a3463f98eea432017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,7-Pentatriacontadien-11-ol 20V, Positive-QTOFsplash10-000i-4559620000-1b6bd36313ba73152c4e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,7-Pentatriacontadien-11-ol 40V, Positive-QTOFsplash10-000f-4679400000-1eb62eff8aaca1f380072017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,7-Pentatriacontadien-11-ol 10V, Negative-QTOFsplash10-0udi-0000190000-ff76616ca8df7855d3542017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,7-Pentatriacontadien-11-ol 20V, Negative-QTOFsplash10-0udr-0102490000-9f52fcad271f67bd05432017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,7-Pentatriacontadien-11-ol 40V, Negative-QTOFsplash10-000i-1509400000-ed04eecf93e8a132111f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,7-Pentatriacontadien-11-ol 10V, Positive-QTOFsplash10-052r-2002940000-a5140624ddba463d58112021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,7-Pentatriacontadien-11-ol 20V, Positive-QTOFsplash10-000i-4004910000-8b34f6820afb109f14302021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,7-Pentatriacontadien-11-ol 40V, Positive-QTOFsplash10-0a4l-9100000000-5de21f92412b48fe27bb2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,7-Pentatriacontadien-11-ol 10V, Negative-QTOFsplash10-0udi-0000090000-3acbd761554e820e3d5d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,7-Pentatriacontadien-11-ol 20V, Negative-QTOFsplash10-0udi-0101390000-180efd9af8a233c5c8db2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,7-Pentatriacontadien-11-ol 40V, Negative-QTOFsplash10-0541-0300900000-4bd52c4d8099b04f99212021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • 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 IDFDB020903
KNApSAcK IDC00057099
Chemspider ID35015080
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131753013
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.