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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:44:07 UTC
Update Date2022-03-07 02:53:02 UTC
HMDB IDHMDB0031572
Secondary Accession Numbers
  • HMDB31572
Metabolite Identification
Common Name2-Methyl-4-propyl-1,3-oxathiane
Description2-Methyl-4-propyl-1,3-oxathiane belongs to the class of organic compounds known as oxathianes. Oxathianes are compounds containing an oxathiane moiety, which consists of a saturated aliphatic six-member ring with one oxygen atom, a sulfur atom, and four carbon atoms. Isomers of oxaphospholane include 1,2-oxathiane, 1,3-oxathiane,and 1,4-oxathiane. 2-Methyl-4-propyl-1,3-oxathiane has been detected, but not quantified in, fruits. This could make 2-methyl-4-propyl-1,3-oxathiane a potential biomarker for the consumption of these foods. 2-Methyl-4-propyl-1,3-oxathiane is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on 2-Methyl-4-propyl-1,3-oxathiane.
Structure
Data?1563862142
Synonyms
ValueSource
2-Methyl-4-propyl-(2R,4R)-rel-1,3-oxathianeHMDB
2-Methyl-4-propyl-(2R,4S)-rel-1,3-oxathianeHMDB
2-Methyl-4-propyl-cis-1,3-oxathianeHMDB
2-Methyl-4-propyl-trans-1,3-oxathianeHMDB
cis-2-Methyl-4-propyl-1,3-oxathianeHMDB, MeSH
FEMA 3578HMDB
OxaneHMDB
trans-2-Methyl-4-propyl-1,3-oxathianeHMDB
Chemical FormulaC8H16OS
Average Molecular Weight160.277
Monoisotopic Molecular Weight160.092185824
IUPAC Name2-methyl-4-propyl-1,3-oxathiane
Traditional Name2-methyl-4-propyl-1,3-oxathiane
CAS Registry Number67715-80-4
SMILES
CCCC1CCOC(C)S1
InChI Identifier
InChI=1S/C8H16OS/c1-3-4-8-5-6-9-7(2)10-8/h7-8H,3-6H2,1-2H3
InChI KeyGKGOLPMYJJXRGD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oxathianes. Oxathianes are compounds containing an oxathiane moiety, which consists of a saturated aliphatic six-member ring with one oxygen atom, a sulfur atom, and four carbon atoms. Isomers of oxaphospholane include 1,2-oxathiane, 1,3-oxathiane,and 1,4-oxathiane.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassOxathianes
Sub ClassNot Available
Direct ParentOxathianes
Alternative Parents
Substituents
  • 1,3-oxathiane
  • Monothioacetal
  • Oxacycle
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effect
Disposition
ProcessNot Available
RoleNot Available
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 Solubility0.098 g/LALOGPS
logP3.48ALOGPS
logP2.19ChemAxon
logS-3.2ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity46.37 m³·mol⁻¹ChemAxon
Polarizability19.03 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]+134.71131661259
DarkChem[M-H]-129.97331661259
DeepCCS[M+H]+140.74430932474
DeepCCS[M-H]-138.42530932474
DeepCCS[M-2H]-174.62630932474
DeepCCS[M+Na]+149.70630932474
AllCCS[M+H]+133.832859911
AllCCS[M+H-H2O]+129.532859911
AllCCS[M+NH4]+137.932859911
AllCCS[M+Na]+139.132859911
AllCCS[M-H]-140.932859911
AllCCS[M+Na-2H]-142.832859911
AllCCS[M+HCOO]-145.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Methyl-4-propyl-1,3-oxathianeCCCC1CCOC(C)S11527.5Standard polar33892256
2-Methyl-4-propyl-1,3-oxathianeCCCC1CCOC(C)S11192.1Standard non polar33892256
2-Methyl-4-propyl-1,3-oxathianeCCCC1CCOC(C)S11170.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methyl-4-propyl-1,3-oxathiane GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fvr-9600000000-bea4596dd6a77a2d220d2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methyl-4-propyl-1,3-oxathiane 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-Methyl-4-propyl-1,3-oxathiane 10V, Positive-QTOFsplash10-03di-2900000000-8d4f0ed7c16e00814d742016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-4-propyl-1,3-oxathiane 20V, Positive-QTOFsplash10-015c-9600000000-01e3a76b56825f6437b42016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-4-propyl-1,3-oxathiane 40V, Positive-QTOFsplash10-0a4l-9000000000-30155b7350934082a97c2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-4-propyl-1,3-oxathiane 10V, Negative-QTOFsplash10-0a4i-5900000000-920f3424c6f1be9d42aa2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-4-propyl-1,3-oxathiane 20V, Negative-QTOFsplash10-0a4i-9500000000-f0a573ae0ec0d5374a522016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-4-propyl-1,3-oxathiane 40V, Negative-QTOFsplash10-0a4i-9000000000-5508f8c3b4b6f2e7ec592016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-4-propyl-1,3-oxathiane 10V, Negative-QTOFsplash10-0a4i-1900000000-5f0dd214cbc0ff4647b42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-4-propyl-1,3-oxathiane 20V, Negative-QTOFsplash10-0a4i-9700000000-5847b04c9e5ffc4030bd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-4-propyl-1,3-oxathiane 40V, Negative-QTOFsplash10-0a4i-9100000000-e0f5cf30633df7ff123a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-4-propyl-1,3-oxathiane 10V, Positive-QTOFsplash10-03di-1900000000-054880a9b017730c04a22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-4-propyl-1,3-oxathiane 20V, Positive-QTOFsplash10-03di-9200000000-44fb2b3cb1caaf1fee2f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-4-propyl-1,3-oxathiane 40V, Positive-QTOFsplash10-08fr-9100000000-a38f7b1edbb0948d54f62021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB008191
KNApSAcK IDC00057497
Chemspider ID91258
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound101010
PDB IDNot Available
ChEBI ID87335
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.. .