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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:40:50 UTC
Update Date2022-03-07 02:52:49 UTC
HMDB IDHMDB0031078
Secondary Accession Numbers
  • HMDB31078
Metabolite Identification
Common NamePentadecanal
DescriptionPentadecanal 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, pentadecanal is considered to be a fatty aldehyde. Based on a literature review a significant number of articles have been published on Pentadecanal.
Structure
Data?1563862079
Synonyms
ValueSource
1-PentadecanalChEBI
N-PentadecanalChEBI
Chemical FormulaC15H30O
Average Molecular Weight226.3981
Monoisotopic Molecular Weight226.229665582
IUPAC Namepentadecanal
Traditional Namepentadecanal
CAS Registry Number2765-11-9
SMILES
CCCCCCCCCCCCCCC=O
InChI Identifier
InChI=1S/C15H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h15H,2-14H2,1H3
InChI KeyXGQJZNCFDLXSIJ-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
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point24 - 25 °CNot Available
Boiling Point284.00 to 286.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.16 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP6.518 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility9.7e-05 g/LALOGPS
logP6.67ALOGPS
logP5.65ChemAxon
logS-6.4ALOGPS
pKa (Strongest Acidic)15.56ChemAxon
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity71.56 m³·mol⁻¹ChemAxon
Polarizability31.27 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]+159.79131661259
DarkChem[M-H]-159.04231661259
DeepCCS[M+H]+163.39630932474
DeepCCS[M-H]-159.41630932474
DeepCCS[M-2H]-197.02530932474
DeepCCS[M+Na]+172.67830932474
AllCCS[M+H]+163.732859911
AllCCS[M+H-H2O]+160.332859911
AllCCS[M+NH4]+166.832859911
AllCCS[M+Na]+167.732859911
AllCCS[M-H]-164.732859911
AllCCS[M+Na-2H]-165.932859911
AllCCS[M+HCOO]-167.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PentadecanalCCCCCCCCCCCCCCC=O2038.4Standard polar33892256
PentadecanalCCCCCCCCCCCCCCC=O1691.4Standard non polar33892256
PentadecanalCCCCCCCCCCCCCCC=O1721.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Pentadecanal,1TMS,isomer #1CCCCCCCCCCCCCC=CO[Si](C)(C)C1916.2Semi standard non polar33892256
Pentadecanal,1TMS,isomer #1CCCCCCCCCCCCCC=CO[Si](C)(C)C1853.0Standard non polar33892256
Pentadecanal,1TBDMS,isomer #1CCCCCCCCCCCCCC=CO[Si](C)(C)C(C)(C)C2140.9Semi standard non polar33892256
Pentadecanal,1TBDMS,isomer #1CCCCCCCCCCCCCC=CO[Si](C)(C)C(C)(C)C2041.7Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Pentadecanal EI-B (Non-derivatized)splash10-05uu-9000000000-b2ee652bfbf3222f20b92017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Pentadecanal EI-B (Non-derivatized)splash10-05uu-9000000000-b2ee652bfbf3222f20b92018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pentadecanal GC-MS (Non-derivatized) - 70eV, Positivesplash10-004r-8900000000-aecb8493ae6004bd97092017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pentadecanal GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pentadecanal 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 - Pentadecanal 10V, Positive-QTOFsplash10-004i-1190000000-4e64407418c6e05a8d0d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentadecanal 20V, Positive-QTOFsplash10-056r-9850000000-4c68b60c8849c0ddc0a72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentadecanal 40V, Positive-QTOFsplash10-052f-9300000000-78f8d22ef040426f881a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentadecanal 10V, Negative-QTOFsplash10-004i-0090000000-bc37d7fd5eb3be86c1442016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentadecanal 20V, Negative-QTOFsplash10-004i-2190000000-eeb92cbefe34d0e55d582016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentadecanal 40V, Negative-QTOFsplash10-0006-9110000000-3aea97d3f14169a3bf742016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentadecanal 10V, Negative-QTOFsplash10-004i-0090000000-1c21d2d9b2ba3e5cdf942021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentadecanal 20V, Negative-QTOFsplash10-004i-0090000000-6a6a96add8b4ea2501672021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentadecanal 40V, Negative-QTOFsplash10-054o-9410000000-d2477fe8756e06b045292021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentadecanal 10V, Positive-QTOFsplash10-056r-9140000000-1bea8f6351bc3c7d428c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentadecanal 20V, Positive-QTOFsplash10-0api-9000000000-64a75f1e1dbe402719482021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentadecanal 40V, Positive-QTOFsplash10-0a4l-9000000000-91da69d1c0edc61ca1d82021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen Locations
  • Breath
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not Specified
Normal
details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BreathDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothAsthma details
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 References
Asthma
  1. Ibrahim B, Basanta M, Cadden P, Singh D, Douce D, Woodcock A, Fowler SJ: Non-invasive phenotyping using exhaled volatile organic compounds in asthma. Thorax. 2011 Sep;66(9):804-9. doi: 10.1136/thx.2010.156695. Epub 2011 Jul 11. [PubMed:21749985 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB003082
KNApSAcK IDC00030959
Chemspider ID16729
KEGG Compound IDC01948
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound17697
PDB IDNot Available
ChEBI ID17302
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1419491
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.