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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:24:37 UTC
Update Date2019-07-23 06:23:07 UTC
HMDB IDHMDB0037168
Secondary Accession Numbers
  • HMDB37168
Metabolite Identification
Common Name2-Propanoylthiazole
Description2-Propanoylthiazole, also known as fema 3611, 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-Propanoylthiazole is an extremely weak basic (essentially neutral) compound (based on its pKa). 2-Propanoylthiazole is a bread, cereal, and nutty. Outside of the human body, 2-propanoylthiazole has been detected, but not quantified in, fats and oils and green vegetables. This could make 2-propanoylthiazole a potential biomarker for the consumption of these foods.
Structure
Data?1563862987
Synonyms
ValueSource
1-(2-Thiazolyl)-1-propanoneHMDB
1-(2-Thiazolyl)-1-propanone, 9ciHMDB
2-(1-Propanonyl)thiazoleHMDB
2-Propanoyl-thiazoleHMDB
2-Propionyl thiazoleHMDB
2-Propionyl-thiazoleHMDB
2-PropionylthiazolHMDB
2-PropionylthiazoleHMDB
2-Thiazolyl-1-propanoneHMDB
Ethyl 2-thiazolyl ketoneHMDB
FEMA 3611HMDB
Thiazole, 2-(1-oxopropyl)HMDB
Chemical FormulaC6H7NOS
Average Molecular Weight141.191
Monoisotopic Molecular Weight141.024834541
IUPAC Name1-(1,3-thiazol-2-yl)propan-1-one
Traditional Namethiazole, 2-propionyl-
CAS Registry Number43039-98-1
SMILES
CCC(=O)C1=NC=CS1
InChI Identifier
InChI=1S/C6H7NOS/c1-2-5(8)6-7-3-4-9-6/h3-4H,2H2,1H3
InChI KeyTYRAENAWSLPSLW-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
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility2.07 g/LALOGPS
logP1.05ALOGPS
logP1.27ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)14.4ChemAxon
pKa (Strongest Basic)0.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area29.96 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity35.77 m³·mol⁻¹ChemAxon
Polarizability14.25 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-06r6-9300000000-41eb56de223c311ced3c2017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-2900000000-9f31e1ff2b46e9748af82016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-06sl-9600000000-ab151963163ee56e96e22016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4j-9000000000-83b49233d6fb20ebf00b2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-9000000000-38b2c98f01ee8b9c259c2021-09-09View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-9000000000-4bf38074ea68d09414b62021-09-09View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-053r-9000000000-72c05182e4e19a2d7dc32021-09-09View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-c1845a0579506f7dceee2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-1900000000-d9e072c79c2593b769b12016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-9000000000-527bc23970be3b04a7652016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-76035ee27bd0dc7fbbc92021-09-08View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0btc-9600000000-69873b8da274eec0fa1e2021-09-08View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0bt9-9300000000-8a3e6f75d26d8b03e72e2021-09-08View Spectrum
MSMass Spectrum (Electron Ionization)splash10-06r6-9300000000-41eb56de223c311ced3c2021-09-05View 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 IDFDB016164
KNApSAcK IDNot Available
Chemspider ID58779
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound65288
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB 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.. .