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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:24:37 UTC

Update Date

2023-02-21 17:25:40 UTC

HMDB ID

HMDB0037168

Secondary Accession Numbers

HMDB37168

Metabolite Identification

Common Name

2-Propanoylthiazole

Description

2-Propanoylthiazole 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 a bread, cereal, and nutty tasting compound. 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. Based on a literature review very few articles have been published on 2-Propanoylthiazole.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1-(2-Thiazolyl)-1-propanone	HMDB
1-(2-Thiazolyl)-1-propanone, 9ci	HMDB
2-(1-Propanonyl)thiazole	HMDB
2-Propanoyl-thiazole	HMDB
2-Propionyl thiazole	HMDB
2-Propionyl-thiazole	HMDB
2-Propionylthiazol	HMDB
2-Propionylthiazole	HMDB
2-Thiazolyl-1-propanone	HMDB
Ethyl 2-thiazolyl ketone	HMDB
FEMA 3611	HMDB
Thiazole, 2-(1-oxopropyl)	HMDB

Chemical Formula

C₆H₇NOS

Average Molecular Weight

141.191

Monoisotopic Molecular Weight

141.024834541

IUPAC Name

1-(1,3-thiazol-2-yl)propan-1-one

Traditional Name

thiazole, 2-propionyl-

CAS Registry Number

43039-98-1

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 Key

TYRAENAWSLPSLW-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.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Aryl 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 Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Extracellular (HMDB: HMDB0037168)
Cytoplasm (HMDB: HMDB0037168)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037168)

Source

Exogenous

Food

Food (HMDB: HMDB0037168)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Endogenous

Plant

Plant (HMDB: HMDB0037168)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0037168)

Biological role

Nutrient (HMDB: HMDB0037168)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.07 g/L	ALOGPS
logP	1.05	ALOGPS
logP	1.27	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	14.4	ChemAxon
pKa (Strongest Basic)	0.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	29.96 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	35.77 m³·mol⁻¹	ChemAxon
Polarizability	14.25 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	129.108	31661259
DarkChem	[M-H]-	124.329	31661259
DeepCCS	[M+H]+	131.783	30932474
DeepCCS	[M-H]-	129.609	30932474
DeepCCS	[M-2H]-	165.293	30932474
DeepCCS	[M+Na]+	139.969	30932474
AllCCS	[M+H]+	128.4	32859911
AllCCS	[M+H-H2O]+	123.9	32859911
AllCCS	[M+NH4]+	132.6	32859911
AllCCS	[M+Na]+	133.9	32859911
AllCCS	[M-H]-	128.4	32859911
AllCCS	[M+Na-2H]-	130.5	32859911
AllCCS	[M+HCOO]-	132.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Propanoylthiazole	CCC(=O)C1=NC=CS1	1705.1	Standard polar	33892256
2-Propanoylthiazole	CCC(=O)C1=NC=CS1	1090.4	Standard non polar	33892256
2-Propanoylthiazole	CCC(=O)C1=NC=CS1	1163.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Propanoylthiazole GC-MS (Non-derivatized) - 70eV, Positive	splash10-06r6-9300000000-41eb56de223c311ced3c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Propanoylthiazole GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propanoylthiazole 10V, Negative-QTOF	splash10-0006-2900000000-9f31e1ff2b46e9748af8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propanoylthiazole 20V, Negative-QTOF	splash10-06sl-9600000000-ab151963163ee56e96e2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propanoylthiazole 40V, Negative-QTOF	splash10-0a4j-9000000000-83b49233d6fb20ebf00b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propanoylthiazole 10V, Negative-QTOF	splash10-001i-9000000000-38b2c98f01ee8b9c259c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propanoylthiazole 20V, Negative-QTOF	splash10-001i-9000000000-4bf38074ea68d09414b6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propanoylthiazole 40V, Negative-QTOF	splash10-053r-9000000000-72c05182e4e19a2d7dc3	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propanoylthiazole 10V, Positive-QTOF	splash10-0006-0900000000-c1845a0579506f7dceee	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propanoylthiazole 20V, Positive-QTOF	splash10-0006-1900000000-d9e072c79c2593b769b1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propanoylthiazole 40V, Positive-QTOF	splash10-00di-9000000000-527bc23970be3b04a765	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propanoylthiazole 10V, Positive-QTOF	splash10-0006-0900000000-76035ee27bd0dc7fbbc9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propanoylthiazole 20V, Positive-QTOF	splash10-0btc-9600000000-69873b8da274eec0fa1e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propanoylthiazole 40V, Positive-QTOF	splash10-0bt9-9300000000-8a3e6f75d26d8b03e72e	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016164

KNApSAcK ID

Not Available

Chemspider ID

58779

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

65288

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 2-Propanoylthiazole (HMDB0037168)

MOL for HMDB0037168 (2-Propanoylthiazole)

3D MOL for HMDB0037168 (2-Propanoylthiazole)

3D SDF for HMDB0037168 (2-Propanoylthiazole)

3D-SDF for HMDB0037168 (2-Propanoylthiazole)

PDB for HMDB0037168 (2-Propanoylthiazole)

3D PDB for HMDB0037168 (2-Propanoylthiazole)

SMILES for HMDB0037168 (2-Propanoylthiazole)

INCHI for HMDB0037168 (2-Propanoylthiazole)

Structure for HMDB0037168 (2-Propanoylthiazole)

3D Structure for HMDB0037168 (2-Propanoylthiazole)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra