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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:35:53 UTC
Update Date2022-03-07 02:55:43 UTC
HMDB IDHMDB0038310
Secondary Accession Numbers
  • HMDB38310
Metabolite Identification
Common Namexi-Tetrahydro-6-propyl-2H-pyran-2-one
Descriptionxi-Tetrahydro-6-propyl-2H-pyran-2-one belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety. xi-Tetrahydro-6-propyl-2H-pyran-2-one is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Thus, XI-tetrahydro-6-propyl-2H-pyran-2-one is considered to be a fatty ester lipid molecule. xi-Tetrahydro-6-propyl-2H-pyran-2-one has been detected, but not quantified, in fats and oils and fruits. This could make XI-tetrahydro-6-propyl-2H-pyran-2-one a potential biomarker for the consumption of these foods.
Structure
Data?1563863176
Synonyms
ValueSource
Δ-octanolideHMDB
Chemical FormulaC8H14O2
Average Molecular Weight142.1956
Monoisotopic Molecular Weight142.099379692
IUPAC Name6-propyloxan-2-one
Traditional Name6-propyloxan-2-one
CAS Registry NumberNot Available
SMILES
CCCC1CCCC(=O)O1
InChI Identifier
InChI=1S/C8H14O2/c1-2-4-7-5-3-6-8(9)10-7/h7H,2-6H2,1H3
InChI KeyFYTRVXSHONWYNE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassLactones
Sub ClassDelta valerolactones
Direct ParentDelta valerolactones
Alternative Parents
Substituents
  • Delta_valerolactone
  • Delta valerolactone
  • Oxane
  • Carboxylic acid ester
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Disposition

Biological location

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.38 g/LALOGPS
logP2.08ALOGPS
logP1.98ChemAxon
logS-1.8ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity38.45 m³·mol⁻¹ChemAxon
Polarizability16.19 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+130.70331661259
DarkChem[M-H]-127.35131661259
DeepCCS[M+H]+137.21230932474
DeepCCS[M-H]-134.43130932474
DeepCCS[M-2H]-171.37130932474
DeepCCS[M+Na]+146.20130932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
xi-Tetrahydro-6-propyl-2H-pyran-2-oneCCCC1CCCC(=O)O11956.0Standard polar33892256
xi-Tetrahydro-6-propyl-2H-pyran-2-oneCCCC1CCCC(=O)O11220.6Standard non polar33892256
xi-Tetrahydro-6-propyl-2H-pyran-2-oneCCCC1CCCC(=O)O11286.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - xi-Tetrahydro-6-propyl-2H-pyran-2-one EI-B (Non-derivatized)splash10-006y-9000000000-b4b0181c1887ad4c10882017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - xi-Tetrahydro-6-propyl-2H-pyran-2-one EI-B (Non-derivatized)splash10-006y-9000000000-b4b0181c1887ad4c10882018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - xi-Tetrahydro-6-propyl-2H-pyran-2-one GC-MS (Non-derivatized) - 70eV, Positivesplash10-004l-9200000000-338c51d3ab026f347da92016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - xi-Tetrahydro-6-propyl-2H-pyran-2-one 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 - xi-Tetrahydro-6-propyl-2H-pyran-2-one 10V, Positive-QTOFsplash10-0006-4900000000-c18552529d5d1f5ac1c22016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-Tetrahydro-6-propyl-2H-pyran-2-one 20V, Positive-QTOFsplash10-0a4i-9100000000-a1327e58c4a44b5c02062016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-Tetrahydro-6-propyl-2H-pyran-2-one 40V, Positive-QTOFsplash10-052f-9000000000-5c143a850f3c41d2cae42016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-Tetrahydro-6-propyl-2H-pyran-2-one 10V, Negative-QTOFsplash10-0007-6900000000-6e8d481db817424964122016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-Tetrahydro-6-propyl-2H-pyran-2-one 20V, Negative-QTOFsplash10-0007-9600000000-bd3c42d7e39b9220eb5a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-Tetrahydro-6-propyl-2H-pyran-2-one 40V, Negative-QTOFsplash10-0006-9000000000-09a44e348a50c221c6d22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-Tetrahydro-6-propyl-2H-pyran-2-one 10V, Positive-QTOFsplash10-0a4l-9000000000-8ce4b2e1bf06f7ccfaec2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-Tetrahydro-6-propyl-2H-pyran-2-one 20V, Positive-QTOFsplash10-0a4i-9000000000-39e05a8e8d11a7e71dab2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-Tetrahydro-6-propyl-2H-pyran-2-one 40V, Positive-QTOFsplash10-0a4l-9000000000-dd1f2a47d90e1e3e9f682021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-Tetrahydro-6-propyl-2H-pyran-2-one 10V, Negative-QTOFsplash10-0006-0900000000-79021d3c77ca4f42cfb62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-Tetrahydro-6-propyl-2H-pyran-2-one 20V, Negative-QTOFsplash10-0006-7900000000-d513db69b0387d81599f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-Tetrahydro-6-propyl-2H-pyran-2-one 40V, Negative-QTOFsplash10-0006-9200000000-b14086cca0fe28938c9e2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB017642
KNApSAcK IDNot Available
Chemspider ID12252
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12777
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .