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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 03:10:05 UTC
Update Date2022-03-07 02:57:02 UTC
HMDB IDHMDB0041478
Secondary Accession Numbers
  • HMDB41478
Metabolite Identification
Common Name1-Tritriacontanol
Description1-Tritriacontanol 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. Thus, 1-tritriacontanol is considered to be a fatty alcohol. Based on a literature review a small amount of articles have been published on 1-Tritriacontanol.
Structure
Data?1563863668
Synonyms
ValueSource
N-TritriacontanolMetaCyc, HMDB
TritriacontanolHMDB
Chemical FormulaC33H68O
Average Molecular Weight480.8924
Monoisotopic Molecular Weight480.527016798
IUPAC Nametritriacontan-1-ol
Traditional Nametritriacontan-1-ol
CAS Registry Number71353-61-2
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO
InChI Identifier
InChI=1S/C33H68O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34/h34H,2-33H2,1H3
InChI KeyZERSFCCIRKUIFX-UHFFFAOYSA-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
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Process
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point88.6 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.1e-05 g/LALOGPS
logP10.74ALOGPS
logP13.7ChemAxon
logS-7.7ALOGPS
pKa (Strongest Acidic)16.84ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count31ChemAxon
Refractivity155.56 m³·mol⁻¹ChemAxon
Polarizability70.91 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]+231.46931661259
DarkChem[M-H]-232.69731661259
DeepCCS[M+H]+221.65230932474
DeepCCS[M-H]-219.26630932474
DeepCCS[M-2H]-252.30430932474
DeepCCS[M+Na]+227.99430932474
AllCCS[M+H]+249.132859911
AllCCS[M+H-H2O]+247.632859911
AllCCS[M+NH4]+250.432859911
AllCCS[M+Na]+250.832859911
AllCCS[M-H]-231.832859911
AllCCS[M+Na-2H]-234.932859911
AllCCS[M+HCOO]-238.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-TritriacontanolCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO2999.0Standard polar33892256
1-TritriacontanolCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO3466.8Standard non polar33892256
1-TritriacontanolCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO3628.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1-Tritriacontanol,1TMS,isomer #1CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO[Si](C)(C)C3620.6Semi standard non polar33892256
1-Tritriacontanol,1TBDMS,isomer #1CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO[Si](C)(C)C(C)(C)C3894.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-Tritriacontanol GC-MS (Non-derivatized) - 70eV, Positivesplash10-007c-3950000000-df448291d5538bbb7c2d2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Tritriacontanol GC-MS (1 TMS) - 70eV, Positivesplash10-00dr-9840020000-4f0c5a6730631935417c2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Tritriacontanol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Tritriacontanol 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 - 1-Tritriacontanol 10V, Positive-QTOFsplash10-03e9-0000900000-8c5b48accf54f6952d232017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Tritriacontanol 20V, Positive-QTOFsplash10-03e9-3544900000-4423b966db16ee7d74762017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Tritriacontanol 40V, Positive-QTOFsplash10-0006-9887400000-faf7dd4fe5077abd8ba22017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Tritriacontanol 10V, Negative-QTOFsplash10-004i-0000900000-dd0536b1468553fa4c702017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Tritriacontanol 20V, Negative-QTOFsplash10-004i-0000900000-dd24b8f895f6b174f4852017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Tritriacontanol 40V, Negative-QTOFsplash10-01ow-6424900000-d3fdd0a1b69d97ff80922017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Tritriacontanol 10V, Positive-QTOFsplash10-001i-2000900000-0be9e0990e65009e8f1d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Tritriacontanol 20V, Positive-QTOFsplash10-053r-9000500000-a996f432447cafab2daa2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Tritriacontanol 40V, Positive-QTOFsplash10-0a4l-9000000000-033acce11a8f5c67fe162021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Tritriacontanol 10V, Negative-QTOFsplash10-004i-0000900000-834911ebc6be85020f542021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Tritriacontanol 20V, Negative-QTOFsplash10-004i-0000900000-d9d3b9f11817595af56d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Tritriacontanol 40V, Negative-QTOFsplash10-056r-4101900000-76b1bbcc2f7fc22e6cf22021-09-23Wishart 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 IDFDB021441
KNApSAcK IDC00053869
Chemspider ID137513
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound156150
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.