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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:53:06 UTC

Update Date

2023-02-21 17:22:56 UTC

HMDB ID

HMDB0032986

Secondary Accession Numbers

HMDB32986

Metabolite Identification

Common Name

5-(2-Hydroxyethyl)-4-methylthiazole acetate

Description

5-(2-Hydroxyethyl)-4-methylthiazole acetate belongs to the class of organic compounds known as 4,5-disubstituted thiazoles. 4,5-disubstituted thiazoles are compounds containing a thiazole ring substituted at positions 4 and 5 only. 5-(2-Hydroxyethyl)-4-methylthiazole acetate is a beef gravey, beef juice, and meaty tasting compound. Based on a literature review very few articles have been published on 5-(2-Hydroxyethyl)-4-methylthiazole acetate.

Structure

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

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.763   1.239   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.448   4.571   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.113   4.571   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.447   3.801   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.658   3.283   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.619   2.269   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.114   3.801   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.780   3.801   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -0.888   1.949   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0       6.114   2.261   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       4.781   4.571   0.000  0.00  0.00           O+0
HETATM   12  S   UNK     0      -0.627   4.427   0.000  0.00  0.00           S+0
CONECT    1    6                                                            
CONECT    2    7                                                            
CONECT    3    4    8                                                       
CONECT    4    3   11                                                       
CONECT    5    9   12                                                       
CONECT    6    1    8    9                                                  
CONECT    7    2   10   11                                                  
CONECT    8    3    6   12                                                  
CONECT    9    5    6                                                       
CONECT   10    7                                                            
CONECT   11    4    7                                                       
CONECT   12    5    8                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-(2-Hydroxyethyl)-4-methylthiazole acetic acid	Generator
2-(4-Methyl-1,3-thiazol-5-yl)ethyl acetate	HMDB
2-(4-Methyl-5-thiazolyl)ethyl acetate	HMDB
2-(4-Methylthiazol-5-yl)ethyl acetate	HMDB
4-Methyl-5-(2-acetoxyethyl)thiazole	HMDB
4-Methyl-5-(2-hydroxyethyl)thiazole acetate	HMDB
4-Methyl-5-(beta-acetoxyethyl)thiazole	HMDB
4-Methyl-5-thiazoleethanol acetate	HMDB
4-Methyl-5-thiazolylethanol acetate	HMDB
4-Methyl-5-thiazolylethyl acetate	HMDB
5-(2-Acetoxyethyl)-4-methylthiazole	HMDB
5-Thiazoleethanol, 4-methyl-, 5-acetate	HMDB
5-Thiazoleethanol, 4-methyl-, acetate	HMDB
5-Thiazoleethanol, 4-methyl-, acetate (ester)	HMDB
5-Thiazoleethanol, 4-methyl-, acetate ester	HMDB
FEMA 3205	HMDB
Sulfurol acetate	HMDB
2-(4-Methyl-1,3-thiazol-5-yl)ethyl acetic acid	Generator

Chemical Formula

C₈H₁₁NO₂S

Average Molecular Weight

185.243

Monoisotopic Molecular Weight

185.051049291

IUPAC Name

2-(4-methyl-1,3-thiazol-5-yl)ethyl acetate

Traditional Name

2-(4-methyl-1,3-thiazol-5-yl)ethyl acetate

CAS Registry Number

656-53-1

SMILES

CC(=O)OCCC1=C(C)N=CS1

InChI Identifier

InChI=1S/C8H11NO2S/c1-6-8(12-5-9-6)3-4-11-7(2)10/h5H,3-4H2,1-2H3

InChI Key

CRTCWNPLKVVXIX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 4,5-disubstituted thiazoles. 4,5-Disubstituted thiazoles are compounds containing a thiazole ring substituted at positions 4 and 5 only.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Thiazoles

Direct Parent

4,5-disubstituted thiazoles

Alternative Parents

Substituents

4,5-disubstituted 1,3-thiazole
Heteroaromatic compound
Carboxylic acid ester
Azacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Extracellular (HMDB: HMDB0032986)
Cytoplasm (HMDB: HMDB0032986)

Source

Exogenous

Food

Food (HMDB: HMDB0032986)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0032986)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	131 °C	Not Available
Boiling Point	117.00 to 118.00 °C. @ 6.00 mm Hg	The Good Scents Company Information System
Water Solubility	804.1 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	0.984 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.68 g/L	ALOGPS
logP	1.45	ALOGPS
logP	0.86	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Basic)	2.52	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	39.19 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	46.47 m³·mol⁻¹	ChemAxon
Polarizability	19.15 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	140.165	31661259
DarkChem	[M-H]-	134.933	31661259
DeepCCS	[M+H]+	140.408	30932474
DeepCCS	[M-H]-	138.012	30932474
DeepCCS	[M-2H]-	173.66	30932474
DeepCCS	[M+Na]+	148.557	30932474
AllCCS	[M+H]+	138.3	32859911
AllCCS	[M+H-H2O]+	134.2	32859911
AllCCS	[M+NH4]+	142.1	32859911
AllCCS	[M+Na]+	143.2	32859911
AllCCS	[M-H]-	140.9	32859911
AllCCS	[M+Na-2H]-	142.2	32859911
AllCCS	[M+HCOO]-	143.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-(2-Hydroxyethyl)-4-methylthiazole acetate	CC(=O)OCCC1=C(C)N=CS1	2037.1	Standard polar	33892256
5-(2-Hydroxyethyl)-4-methylthiazole acetate	CC(=O)OCCC1=C(C)N=CS1	1350.5	Standard non polar	33892256
5-(2-Hydroxyethyl)-4-methylthiazole acetate	CC(=O)OCCC1=C(C)N=CS1	1426.0	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 - 5-(2-Hydroxyethyl)-4-methylthiazole acetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-03fu-7900000000-14b893184527a48ecaac	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(2-Hydroxyethyl)-4-methylthiazole acetate 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 - 5-(2-Hydroxyethyl)-4-methylthiazole acetate 10V, Positive-QTOF	splash10-000i-1900000000-8e249c27388a110c7f95	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(2-Hydroxyethyl)-4-methylthiazole acetate 20V, Positive-QTOF	splash10-004i-1900000000-ccbbbfcdb362de58e951	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(2-Hydroxyethyl)-4-methylthiazole acetate 40V, Positive-QTOF	splash10-01td-9500000000-0a5a7635299011cc73ef	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(2-Hydroxyethyl)-4-methylthiazole acetate 10V, Negative-QTOF	splash10-001l-5900000000-9d5592f05b8760cbc171	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(2-Hydroxyethyl)-4-methylthiazole acetate 20V, Negative-QTOF	splash10-0a4i-9300000000-eaa4ba4201c65da99d64	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(2-Hydroxyethyl)-4-methylthiazole acetate 40V, Negative-QTOF	splash10-0a4i-9000000000-030133d4201e7738b549	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(2-Hydroxyethyl)-4-methylthiazole acetate 10V, Negative-QTOF	splash10-0006-3900000000-f0aba6356f45f7aeb898	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(2-Hydroxyethyl)-4-methylthiazole acetate 20V, Negative-QTOF	splash10-0a4i-9400000000-dbcf7910400538dec81b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(2-Hydroxyethyl)-4-methylthiazole acetate 40V, Negative-QTOF	splash10-0a4i-9200000000-237ea9f11d04b5141515	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(2-Hydroxyethyl)-4-methylthiazole acetate 10V, Positive-QTOF	splash10-004i-1900000000-bff09f9c2dc259ccd81b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(2-Hydroxyethyl)-4-methylthiazole acetate 20V, Positive-QTOF	splash10-002f-1900000000-db66a9ec159876273c66	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(2-Hydroxyethyl)-4-methylthiazole acetate 40V, Positive-QTOF	splash10-03di-9400000000-69bbff1ca92b7a55bc31	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

FDB010975

KNApSAcK ID

Not Available

Chemspider ID

55136

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

61192

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1023561

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 5-(2-Hydroxyethyl)-4-methylthiazole acetate (HMDB0032986)

MOL for HMDB0032986 (5-(2-Hydroxyethyl)-4-methylthiazole acetate)

3D MOL for HMDB0032986 (5-(2-Hydroxyethyl)-4-methylthiazole acetate)

3D SDF for HMDB0032986 (5-(2-Hydroxyethyl)-4-methylthiazole acetate)

3D-SDF for HMDB0032986 (5-(2-Hydroxyethyl)-4-methylthiazole acetate)

PDB for HMDB0032986 (5-(2-Hydroxyethyl)-4-methylthiazole acetate)

3D PDB for HMDB0032986 (5-(2-Hydroxyethyl)-4-methylthiazole acetate)

SMILES for HMDB0032986 (5-(2-Hydroxyethyl)-4-methylthiazole acetate)

INCHI for HMDB0032986 (5-(2-Hydroxyethyl)-4-methylthiazole acetate)

Structure for HMDB0032986 (5-(2-Hydroxyethyl)-4-methylthiazole acetate)

3D Structure for HMDB0032986 (5-(2-Hydroxyethyl)-4-methylthiazole acetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra