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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:40:51 UTC
Update Date2022-03-07 02:52:49 UTC
HMDB IDHMDB0031081
Secondary Accession Numbers
  • HMDB31081
Metabolite Identification
Common Name2-Pentadecanone
Description2-Pentadecanone belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. Thus, 2-pentadecanone is considered to be an oxygenated hydrocarbon. 2-Pentadecanone is a celery, fresh, and jasmin tasting compound. 2-Pentadecanone has been detected, but not quantified in, several different foods, such as green vegetables, cauliflowers (Brassica oleracea var. botrytis), asparagus (Asparagus officinalis), breakfast cereal, and cereals and cereal products. This could make 2-pentadecanone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Pentadecanone.
Structure
Data?1563862079
Synonyms
ValueSource
2-PentandecanoneHMDB
FEMA 3724HMDB
Methyl tridecyl ketoneHMDB
Pentadecan-2-oneHMDB
Chemical FormulaC15H30O
Average Molecular Weight226.3981
Monoisotopic Molecular Weight226.229665582
IUPAC Namepentadecan-2-one
Traditional Name2-pentadecanone
CAS Registry Number2345-28-0
SMILES
CCCCCCCCCCCCCC(C)=O
InChI Identifier
InChI=1S/C15H30O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(2)16/h3-14H2,1-2H3
InChI KeyCJPNOLIZCWDHJK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentKetones
Alternative Parents
Substituents
  • Ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point39 °CNot Available
Boiling Point293.00 to 294.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.47 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP6.072 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.00019 g/LALOGPS
logP6.26ALOGPS
logP5.7ChemAxon
logS-6.1ALOGPS
pKa (Strongest Acidic)19.64ChemAxon
pKa (Strongest Basic)-7.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity71.43 m³·mol⁻¹ChemAxon
Polarizability31.16 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]+159.73731661259
DarkChem[M-H]-159.45731661259
DeepCCS[M+H]+164.09630932474
DeepCCS[M-H]-160.130932474
DeepCCS[M-2H]-197.63330932474
DeepCCS[M+Na]+173.24530932474
AllCCS[M+H]+165.332859911
AllCCS[M+H-H2O]+161.932859911
AllCCS[M+NH4]+168.532859911
AllCCS[M+Na]+169.432859911
AllCCS[M-H]-164.832859911
AllCCS[M+Na-2H]-166.032859911
AllCCS[M+HCOO]-167.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-PentadecanoneCCCCCCCCCCCCCC(C)=O1999.6Standard polar33892256
2-PentadecanoneCCCCCCCCCCCCCC(C)=O1675.9Standard non polar33892256
2-PentadecanoneCCCCCCCCCCCCCC(C)=O1705.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Pentadecanone,1TMS,isomer #1CCCCCCCCCCCCC=C(C)O[Si](C)(C)C1870.8Semi standard non polar33892256
2-Pentadecanone,1TMS,isomer #1CCCCCCCCCCCCC=C(C)O[Si](C)(C)C1838.1Standard non polar33892256
2-Pentadecanone,1TMS,isomer #2C=C(CCCCCCCCCCCCC)O[Si](C)(C)C1826.1Semi standard non polar33892256
2-Pentadecanone,1TMS,isomer #2C=C(CCCCCCCCCCCCC)O[Si](C)(C)C1839.3Standard non polar33892256
2-Pentadecanone,1TBDMS,isomer #1CCCCCCCCCCCCC=C(C)O[Si](C)(C)C(C)(C)C2098.6Semi standard non polar33892256
2-Pentadecanone,1TBDMS,isomer #1CCCCCCCCCCCCC=C(C)O[Si](C)(C)C(C)(C)C2005.0Standard non polar33892256
2-Pentadecanone,1TBDMS,isomer #2C=C(CCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C2059.9Semi standard non polar33892256
2-Pentadecanone,1TBDMS,isomer #2C=C(CCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C2002.7Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-Pentadecanone EI-B (Non-derivatized)splash10-0a4l-9000000000-3fd5f39b5a24aa916a282017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Pentadecanone EI-B (Non-derivatized)splash10-0a4l-9000000000-3fd5f39b5a24aa916a282018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Pentadecanone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9300000000-f9f53294a3a59e3d6cd72017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Pentadecanone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Pentadecanone 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 - 2-Pentadecanone 10V, Positive-QTOFsplash10-056r-0190000000-3886d8a262112c0dabd32015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Pentadecanone 20V, Positive-QTOFsplash10-0ar0-9880000000-b8057f966e91dc6d7e252015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Pentadecanone 40V, Positive-QTOFsplash10-052f-9400000000-3da436a6976acb7ee9bf2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Pentadecanone 10V, Negative-QTOFsplash10-004i-0090000000-41c242244b2203d285ee2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Pentadecanone 20V, Negative-QTOFsplash10-004i-2190000000-53f59d01a3b50b3280232015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Pentadecanone 40V, Negative-QTOFsplash10-0a4i-9210000000-d50e3f1249d6cc7e070a2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Pentadecanone 10V, Positive-QTOFsplash10-0a6r-9140000000-c22fec08165789c69b802021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Pentadecanone 20V, Positive-QTOFsplash10-0a59-9000000000-4aff07828b08b985e61b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Pentadecanone 40V, Positive-QTOFsplash10-0a4l-9000000000-8d3913278bd03bfb067a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Pentadecanone 10V, Negative-QTOFsplash10-004i-0090000000-1c21d2d9b2ba3e5cdf942021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Pentadecanone 20V, Negative-QTOFsplash10-004i-1090000000-094c7d4dcaf62da0ae882021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Pentadecanone 40V, Negative-QTOFsplash10-052f-9210000000-1ae80c662c3ea0d40d4e2021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB003086
KNApSAcK IDC00036262
Chemspider ID55242
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61303
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1037671
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .