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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 23:35:56 UTC
Update Date2022-03-07 02:55:43 UTC
HMDB IDHMDB0038311
Secondary Accession Numbers
  • HMDB38311
Metabolite Identification
Common Namexi-gamma-Undecalactone
Descriptionxi-gamma-Undecalactone belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom. Thus, XI-gamma-undecalactone is considered to be a fatty ester. Based on a literature review very few articles have been published on xi-gamma-Undecalactone.
Structure
Data?1563863176
Synonyms
ValueSource
XI-g-undecalactoneGenerator
XI-γ-undecalactoneGenerator
g-UndecalactoneHMDB
Γ-undecalactoneHMDB
Chemical FormulaC11H20O2
Average Molecular Weight184.2753
Monoisotopic Molecular Weight184.146329884
IUPAC Name5-heptyloxolan-2-one
Traditional Name5-heptyldihydro-2(3H)-furanone
CAS Registry NumberNot Available
SMILES
CCCCCCCC1CCC(=O)O1
InChI Identifier
InChI=1S/C11H20O2/c1-2-3-4-5-6-7-10-8-9-11(12)13-10/h10H,2-9H2,1H3
InChI KeyPHXATPHONSXBIL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassLactones
Sub ClassGamma butyrolactones
Direct ParentGamma butyrolactones
Alternative Parents
Substituents
  • Gamma butyrolactone
  • Tetrahydrofuran
  • 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 Solubility0.048 g/LALOGPS
logP3.74ALOGPS
logP3.31ChemAxon
logS-3.6ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity52.26 m³·mol⁻¹ChemAxon
Polarizability22.5 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+144.75231661259
DarkChem[M-H]-142.79231661259
DeepCCS[M+H]+148.68730932474
DeepCCS[M-H]-145.15130932474
DeepCCS[M-2H]-182.78130932474
DeepCCS[M+Na]+157.96930932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
xi-gamma-UndecalactoneCCCCCCCC1CCC(=O)O12275.9Standard polar33892256
xi-gamma-UndecalactoneCCCCCCCC1CCC(=O)O11491.8Standard non polar33892256
xi-gamma-UndecalactoneCCCCCCCC1CCC(=O)O11590.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - xi-gamma-Undecalactone EI-B (Non-derivatized)splash10-000i-9000000000-8f487d9f5c5908a045c82017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - xi-gamma-Undecalactone EI-B (Non-derivatized)splash10-000i-9100000000-f2e76be7239fd347d4772017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - xi-gamma-Undecalactone EI-B (Non-derivatized)splash10-000i-9000000000-3cc053772b2ab360bfdb2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - xi-gamma-Undecalactone EI-B (Non-derivatized)splash10-000i-9100000000-7b954a533af11294131f2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - xi-gamma-Undecalactone EI-B (Non-derivatized)splash10-000i-9000000000-8f487d9f5c5908a045c82018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - xi-gamma-Undecalactone EI-B (Non-derivatized)splash10-000i-9100000000-f2e76be7239fd347d4772018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - xi-gamma-Undecalactone EI-B (Non-derivatized)splash10-000i-9000000000-3cc053772b2ab360bfdb2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - xi-gamma-Undecalactone EI-B (Non-derivatized)splash10-000i-9100000000-7b954a533af11294131f2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - xi-gamma-Undecalactone GC-MS (Non-derivatized) - 70eV, Positivesplash10-052f-9100000000-48cdcf01b69117b0f4d72016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - xi-gamma-Undecalactone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - xi-gamma-Undecalactone 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-gamma-Undecalactone 10V, Positive-QTOFsplash10-000i-0900000000-d8d17a89abec55db8ef52015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-gamma-Undecalactone 20V, Positive-QTOFsplash10-000i-5900000000-da475ce8b7877fb380bb2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-gamma-Undecalactone 40V, Positive-QTOFsplash10-052f-9000000000-563f352131be9c571dd62015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-gamma-Undecalactone 10V, Negative-QTOFsplash10-001i-0900000000-9ffe5a6958d3401a17b42015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-gamma-Undecalactone 20V, Negative-QTOFsplash10-001r-2900000000-a4e3bfda9c525bc9a9502015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-gamma-Undecalactone 40V, Negative-QTOFsplash10-0006-9200000000-d48762096062da4da3de2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-gamma-Undecalactone 10V, Negative-QTOFsplash10-001i-0900000000-bdf024d2f8d89dbc72d22021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-gamma-Undecalactone 20V, Negative-QTOFsplash10-001i-2900000000-9cc19fe024868a9744a72021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-gamma-Undecalactone 40V, Negative-QTOFsplash10-0a5c-9500000000-8fe460d1b019014eb7552021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-gamma-Undecalactone 10V, Positive-QTOFsplash10-0a4i-9200000000-ac96fc81cba95bd3f1a82021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-gamma-Undecalactone 20V, Positive-QTOFsplash10-0a4l-9200000000-5d274ee60d5ebe3a69862021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-gamma-Undecalactone 40V, Positive-QTOFsplash10-052f-9100000000-e62348082b5df0b634502021-09-25Wishart 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
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB020356
KNApSAcK IDNot Available
Chemspider ID7428
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7714
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.. .