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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:39:53 UTC
Update Date2023-02-21 17:19:46 UTC
HMDB IDHMDB0030928
Secondary Accession Numbers
  • HMDB30928
Metabolite Identification
Common NameTridecanal
DescriptionTridecanal belongs to the class of organic compounds known as fatty aldehydes. These are long chain aldehydes with a chain of at least 12 carbon atoms. Thus, tridecanal is considered to be a fatty aldehyde. Based on a literature review a small amount of articles have been published on Tridecanal.
Structure
Data?1676999986
Synonyms
ValueSource
1-TridecanalHMDB
N-TridecanalHMDB
N-TridecylaldehydeHMDB
TridecanaldehydeHMDB
Tridecane aldehydeHMDB
Tridecyl aldehydeHMDB
Chemical FormulaC13H26O
Average Molecular Weight198.3449
Monoisotopic Molecular Weight198.198365454
IUPAC Nametridecanal
Traditional Nametridecanal
CAS Registry Number10486-19-8
SMILES
CCCCCCCCCCCCC=O
InChI Identifier
InChI=1S/C13H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h13H,2-12H2,1H3
InChI KeyBGEHHAVMRVXCGR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty aldehydes. These are long chain aldehydes with a chain of at least 12 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty aldehydes
Direct ParentFatty aldehydes
Alternative Parents
Substituents
  • Fatty aldehyde
  • Alpha-hydrogen aldehyde
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Disposition
Process
Role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point14 °CNot Available
Boiling Point132.00 to 136.00 °C. @ 8.00 mm HgThe Good Scents Company Information System
Water Solubility1.51 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP5.499 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.00038 g/LALOGPS
logP5.88ALOGPS
logP4.76ChemAxon
logS-5.7ALOGPS
pKa (Strongest Acidic)17.79ChemAxon
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity62.36 m³·mol⁻¹ChemAxon
Polarizability27.02 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]+151.49731661259
DarkChem[M-H]-150.33531661259
DeepCCS[M+H]+156.14730932474
DeepCCS[M-H]-152.49530932474
DeepCCS[M-2H]-190.03530932474
DeepCCS[M+Na]+165.43630932474
AllCCS[M+H]+153.932859911
AllCCS[M+H-H2O]+150.332859911
AllCCS[M+NH4]+157.232859911
AllCCS[M+Na]+158.232859911
AllCCS[M-H]-156.132859911
AllCCS[M+Na-2H]-157.532859911
AllCCS[M+HCOO]-159.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
TridecanalCCCCCCCCCCCCC=O1801.6Standard polar33892256
TridecanalCCCCCCCCCCCCC=O1488.7Standard non polar33892256
TridecanalCCCCCCCCCCCCC=O1515.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Tridecanal,1TMS,isomer #1CCCCCCCCCCCC=CO[Si](C)(C)C1716.2Semi standard non polar33892256
Tridecanal,1TMS,isomer #1CCCCCCCCCCCC=CO[Si](C)(C)C1655.5Standard non polar33892256
Tridecanal,1TBDMS,isomer #1CCCCCCCCCCCC=CO[Si](C)(C)C(C)(C)C1937.7Semi standard non polar33892256
Tridecanal,1TBDMS,isomer #1CCCCCCCCCCCC=CO[Si](C)(C)C(C)(C)C1853.3Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Tridecanal EI-B (Non-derivatized)splash10-0apj-9100000000-b61d4f5b308532d094c42017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Tridecanal EI-B (Non-derivatized)splash10-05mo-9000000000-62219af33beb40e816662017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Tridecanal EI-B (Non-derivatized)splash10-052f-9000000000-588dc92dd3c8395a37bd2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Tridecanal EI-B (Non-derivatized)splash10-0apj-9100000000-b61d4f5b308532d094c42018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Tridecanal EI-B (Non-derivatized)splash10-05mo-9000000000-62219af33beb40e816662018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Tridecanal EI-B (Non-derivatized)splash10-052f-9000000000-588dc92dd3c8395a37bd2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tridecanal GC-MS (Non-derivatized) - 70eV, Positivesplash10-004j-9700000000-116fadb0cc67c6d833ab2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tridecanal GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-052f-9000000000-417a2a3975d3bc8928452015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tridecanal 10V, Positive-QTOFsplash10-0002-1900000000-95149cabfad446c121d02015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tridecanal 20V, Positive-QTOFsplash10-000t-6900000000-eff362d98210c99b95542015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tridecanal 40V, Positive-QTOFsplash10-052f-9100000000-e69e0ffb2258022544512015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tridecanal 10V, Negative-QTOFsplash10-0002-0900000000-5195d86122dbce6287192015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tridecanal 20V, Negative-QTOFsplash10-0002-1900000000-8f953a30f8b927c731d52015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tridecanal 40V, Negative-QTOFsplash10-0006-9200000000-2e96d0e2e75ae108be852015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tridecanal 10V, Positive-QTOFsplash10-0awa-9100000000-8188fb6792295566d2fa2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tridecanal 20V, Positive-QTOFsplash10-0avl-9000000000-da0dd92d5369a39b13f62021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tridecanal 40V, Positive-QTOFsplash10-052f-9000000000-a872981e9f2fc26236952021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tridecanal 10V, Negative-QTOFsplash10-0002-0900000000-304a4694823f53c2bb762021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tridecanal 20V, Negative-QTOFsplash10-0002-0900000000-73363b936e126cbc73872021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tridecanal 40V, Negative-QTOFsplash10-05tf-9300000000-fa0f11f55520da14af7a2021-09-24Wishart 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+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen Locations
  • Feces
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not Specified
Normal
details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothImmunoglobulin A nephropathy (IgAN) non progressor details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothImmunoglobulin A nephropathy (IgAN) progressor details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB002897
KNApSAcK IDC00048560
Chemspider ID23643
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound25311
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1005541
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.