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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2009-11-30 15:52:50 UTC
Update Date2023-02-21 17:17:59 UTC
HMDB IDHMDB0013316
Secondary Accession Numbers
  • HMDB13316
Metabolite Identification
Common NameTridecanol
DescriptionTridecanol, also known as tridecyl alcohol, belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. Thus, tridecanol is considered to be a fatty alcohol. Based on a literature review a small amount of articles have been published on Tridecanol.
Structure
Data?1676999878
Synonyms
ValueSource
Tridecyl alcoholKegg
1-Tridecanol, trialuminum saltMeSH
1-Tridecyl alcoholMeSH
N-TridecanolMeSH
1-TridecanolHMDB
Fatty alcohol c-13HMDB
Chemical FormulaC13H28O
Average Molecular Weight200.3608
Monoisotopic Molecular Weight200.214015518
IUPAC Nametridecan-1-ol
Traditional Nametridecanol
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCO
InChI Identifier
InChI=1S/C13H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h14H,2-13H2,1H3
InChI KeyXFRVVPUIAFSTFO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohols
Direct ParentLong-chain fatty alcohols
Alternative Parents
Substituents
  • Long chain fatty alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Disposition
Process
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point32.00 to 33.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Boiling Point155.00 to 156.00 °C. @ 15.00 mm HgThe Good Scents Company Information System
Water Solubility4.53 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP5.424 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0011 g/LALOGPS
logP5.71ALOGPS
logP4.81ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)16.84ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity63.54 m³·mol⁻¹ChemAxon
Polarizability27.98 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]+151.8531661259
DarkChem[M-H]-150.5131661259
DeepCCS[M+H]+154.3230932474
DeepCCS[M-H]-150.51930932474
DeepCCS[M-2H]-187.95930932474
DeepCCS[M+Na]+163.62230932474
AllCCS[M+H]+154.432859911
AllCCS[M+H-H2O]+150.832859911
AllCCS[M+NH4]+157.832859911
AllCCS[M+Na]+158.732859911
AllCCS[M-H]-156.432859911
AllCCS[M+Na-2H]-157.832859911
AllCCS[M+HCOO]-159.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
TridecanolCCCCCCCCCCCCCO2103.6Standard polar33892256
TridecanolCCCCCCCCCCCCCO1572.5Standard non polar33892256
TridecanolCCCCCCCCCCCCCO1577.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Tridecanol,1TMS,isomer #1CCCCCCCCCCCCCO[Si](C)(C)C1669.9Semi standard non polar33892256
Tridecanol,1TBDMS,isomer #1CCCCCCCCCCCCCO[Si](C)(C)C(C)(C)C1886.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Tridecanol GC-MS (1 TMS)splash10-0a4i-7590000000-d6b48e735e12dba978192014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Tridecanol EI-B (Non-derivatized)splash10-0a4l-9000000000-31719e7c569e2c37eeac2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Tridecanol EI-B (Non-derivatized)splash10-0a4l-9100000000-0a23212ce806e69dabc92017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Tridecanol EI-B (Non-derivatized)splash10-05o0-9100000000-89139b9e728accd0f92f2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Tridecanol GC-MS (Non-derivatized)splash10-0a4i-7590000000-d6b48e735e12dba978192017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tridecanol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0awm-9500000000-c4675f70003cb68928702017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tridecanol GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9520000000-a70bd18d879f23f2bfb62017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tridecanol 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 - Tridecanol 10V, Positive-QTOFsplash10-0f89-1960000000-3fae31a7ffdf7ba9807e2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tridecanol 20V, Positive-QTOFsplash10-001i-4920000000-b3d2bc2fc20ffbdbaec12016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tridecanol 40V, Positive-QTOFsplash10-052f-9200000000-5049f79ff16abecb11852016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tridecanol 10V, Negative-QTOFsplash10-0002-0900000000-1dd610bf7d2997d80be72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tridecanol 20V, Negative-QTOFsplash10-0002-0900000000-9ab9878f114483ad1ea42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tridecanol 40V, Negative-QTOFsplash10-017m-8900000000-b9404bb23bce48ae7c4f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tridecanol 10V, Positive-QTOFsplash10-0zmr-9220000000-13e0d3430eb3506c76662021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tridecanol 20V, Positive-QTOFsplash10-0ab9-9000000000-e362629ab85fcd6caa042021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tridecanol 40V, Positive-QTOFsplash10-052f-9000000000-3f51b4bb33d15c3acf4c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tridecanol 10V, Negative-QTOFsplash10-0002-0900000000-41255a397f150256692a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tridecanol 20V, Negative-QTOFsplash10-0002-0900000000-2d391bb6941b648b884b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tridecanol 40V, Negative-QTOFsplash10-052b-9800000000-26f4caf401f3a9ac569b2021-09-22Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
FecesDetected and Quantified0-8834.0633 nmol/g wet fecesChildren (1-13 years old)Not Specified
Normal
details
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)Not Specified
Normal
details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected and Quantified0-256720.210 nmol/g wet fecesChildren (1-13 years old)Not Specified
Treated celiac disease
details
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)Not Specified
Treated celiac disease
details
Associated Disorders and Diseases
Disease References
Celiac disease
  1. Di Cagno R, De Angelis M, De Pasquale I, Ndagijimana M, Vernocchi P, Ricciuti P, Gagliardi F, Laghi L, Crecchio C, Guerzoni ME, Gobbetti M, Francavilla R: Duodenal and faecal microbiota of celiac children: molecular, phenotype and metabolome characterization. BMC Microbiol. 2011 Oct 4;11:219. doi: 10.1186/1471-2180-11-219. [PubMed:21970810 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB029378
KNApSAcK IDC00052725
Chemspider ID7915
KEGG Compound IDC14509
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link1-Tridecanol
METLIN IDNot Available
PubChem Compound8207
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1156881
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. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.