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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:52:59 UTC
Update Date2023-02-21 17:22:52 UTC
HMDB IDHMDB0032964
Secondary Accession Numbers
  • HMDB32964
Metabolite Identification
Common Name2-Acetylthiazole
Description2-Acetylthiazole belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. 2-Acetylthiazole is a chocolate, hazelnut, and nut tasting compound. 2-Acetylthiazole has been detected, but not quantified in, several different foods, such as alcoholic beverages, kohlrabis (Brassica oleracea var. gongylodes), brassicas, corns (Zea mays), and oyster mushrooms (Pleurotus ostreatus). This could make 2-acetylthiazole a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Acetylthiazole.
Structure
Data?1677000172
Synonyms
ValueSource
1-(1,3-Thiazol-2-yl)ethanoneHMDB
1-(2-Thiazolyl)-ethanoneHMDB
1-(2-Thiazolyl)ethanone, 9ciHMDB
1-Thiazol-2-yl-ethanoneHMDB
2-AcetylthiazolHMDB
3,3'-DICARBOXYDIPHENYLMETHANEHMDB
FEMA 3328HMDB
Ketone, methyl 2-thiazolylHMDB
Methyl 2-thiazolyl ketone, 8ciHMDB
Thiazole, 2-acetylHMDB
Chemical FormulaC5H5NOS
Average Molecular Weight127.164
Monoisotopic Molecular Weight127.009184477
IUPAC Name1-(1,3-thiazol-2-yl)ethan-1-one
Traditional Name1-(1,3-thiazol-2-yl)ethanone
CAS Registry Number24295-03-2
SMILES
CC(=O)C1=NC=CS1
InChI Identifier
InChI=1S/C5H5NOS/c1-4(7)5-6-2-3-8-5/h2-3H,1H3
InChI KeyMOMFXATYAINJML-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAryl alkyl ketones
Alternative Parents
Substituents
  • Aryl alkyl ketone
  • Heteroaromatic compound
  • Thiazole
  • Azole
  • Azacycle
  • Organoheterocyclic compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point64.5 - 65.5 °CNot Available
Boiling Point89.00 to 91.00 °C. @ 12.00 mm HgThe Good Scents Company Information System
Water Solubility25080 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP0.737 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.86 g/LALOGPS
logP0.51ALOGPS
logP0.57ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)13.81ChemAxon
pKa (Strongest Basic)0.62ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area29.96 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity31.15 m³·mol⁻¹ChemAxon
Polarizability12.15 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]+124.3231661259
DarkChem[M-H]-118.60631661259
DeepCCS[M+H]+128.4830932474
DeepCCS[M-H]-126.38530932474
DeepCCS[M-2H]-161.97130932474
DeepCCS[M+Na]+136.42130932474
AllCCS[M+H]+125.132859911
AllCCS[M+H-H2O]+120.432859911
AllCCS[M+NH4]+129.432859911
AllCCS[M+Na]+130.732859911
AllCCS[M-H]-123.632859911
AllCCS[M+Na-2H]-126.232859911
AllCCS[M+HCOO]-129.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-AcetylthiazoleCC(=O)C1=NC=CS11636.7Standard polar33892256
2-AcetylthiazoleCC(=O)C1=NC=CS1990.5Standard non polar33892256
2-AcetylthiazoleCC(=O)C1=NC=CS11023.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-Acetylthiazole EI-B (Non-derivatized)splash10-0006-9200000000-09ede6c9882c955094b12017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Acetylthiazole EI-B (Non-derivatized)splash10-0006-9200000000-09ede6c9882c955094b12018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Acetylthiazole GC-MS (Non-derivatized) - 70eV, Positivesplash10-052f-9200000000-ba25debb3829a4d216c42016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Acetylthiazole GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0006-9200000000-5c769374ac52d77b53d22015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetylthiazole 10V, Positive-QTOFsplash10-004i-0900000000-da0a06233dc42258e7132016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetylthiazole 20V, Positive-QTOFsplash10-004i-1900000000-2772ba3933043dbb9c722016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetylthiazole 40V, Positive-QTOFsplash10-03di-7900000000-ad97050d31f8597198932016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetylthiazole 10V, Negative-QTOFsplash10-004i-1900000000-5971991555803ce7a0022016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetylthiazole 20V, Negative-QTOFsplash10-003r-9500000000-4b0b0b60c574b81d700c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetylthiazole 40V, Negative-QTOFsplash10-0a4i-9000000000-18c11e5d89d39a483ecb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetylthiazole 10V, Negative-QTOFsplash10-001i-9000000000-b401b329d42edbb3be922021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetylthiazole 20V, Negative-QTOFsplash10-001i-9000000000-09fe4fbfe3aa580b4e232021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetylthiazole 40V, Negative-QTOFsplash10-0a4i-9000000000-0816c5fde9cf77d08a6d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetylthiazole 10V, Positive-QTOFsplash10-004i-1900000000-c8445311096b0330a00a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetylthiazole 20V, Positive-QTOFsplash10-002f-9300000000-aa7754f6d835e43fc4142021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetylthiazole 40V, Positive-QTOFsplash10-0a4l-9000000000-142dac8850d0f8fc23882021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX 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 IDFDB010950
KNApSAcK IDNot Available
Chemspider ID453673
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound520108
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1025671
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.. .