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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:49:42 UTC

Update Date

2022-03-07 02:53:21 UTC

HMDB ID

HMDB0032418

Secondary Accession Numbers

HMDB32418

Metabolite Identification

Common Name

2-(4-Methyl-5-thiazolyl)ethyl butanoate

Description

2-(4-Methyl-5-thiazolyl)ethyl butanoate 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. 2-(4-Methyl-5-thiazolyl)ethyl butanoate is a nutty and roasted tasting compound. Based on a literature review very few articles have been published on 2-(4-Methyl-5-thiazolyl)ethyl butanoate.

Structure

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

HMDB0032418
     RDKit          3D
2-(4-Methyl-5-thiazolyl)ethyl butanoate
 29 29  0  0  0  0  0  0  0  0999 V2000
    4.4531    1.7048    0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4619    0.7181    0.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4235    0.3937   -0.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4329   -0.5820    0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5381   -1.0164    1.2806 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3833   -1.0275   -0.6630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6096   -1.9372   -0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4008   -1.4378    0.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0982   -0.1454    0.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6173    1.4148    1.1360 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    2.3129    0.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6094    1.3681   -0.1497 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2426    0.1257   -0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0725   -0.9697   -0.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3517    2.6570    0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    1.3593    0.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3395    1.8118   -1.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0539    1.1032    1.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0309   -0.2219    0.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9174    1.3019   -0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9310   -0.1180   -1.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2557   -2.1099   -1.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1919   -2.9287    0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7043   -1.3351    1.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1212   -2.2251    1.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0702    3.4074    0.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5748   -1.9249   -0.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2972   -0.7214   -1.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0637   -0.9776   -0.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13  9  2  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
 11 26  1  0
 14 27  1  0
 14 28  1  0
 14 29  1  0
M  END

HMDB0032418
     RDKit          3D
2-(4-Methyl-5-thiazolyl)ethyl butanoate
 29 29  0  0  0  0  0  0  0  0999 V2000
    4.4531    1.7048    0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4619    0.7181    0.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4235    0.3937   -0.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4329   -0.5820    0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5381   -1.0164    1.2806 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3833   -1.0275   -0.6630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6096   -1.9372   -0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4008   -1.4378    0.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0982   -0.1454    0.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6173    1.4148    1.1360 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    2.3129    0.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6094    1.3681   -0.1497 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2426    0.1257   -0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0725   -0.9697   -0.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3517    2.6570    0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    1.3593    0.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3395    1.8118   -1.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0539    1.1032    1.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0309   -0.2219    0.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9174    1.3019   -0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9310   -0.1180   -1.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2557   -2.1099   -1.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1919   -2.9287    0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7043   -1.3351    1.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1212   -2.2251    1.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0702    3.4074    0.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5748   -1.9249   -0.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2972   -0.7214   -1.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0637   -0.9776   -0.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13  9  2  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
 11 26  1  0
 14 27  1  0
 14 28  1  0
 14 29  1  0
M  END

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      -1.836   8.699   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.227  10.061   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.502   7.929   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.831   8.699   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.166   8.699   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.832   7.929   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.167   6.077   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.907   8.555   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.500   7.929   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.165   7.929   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       9.937   7.411   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0       2.165   6.389   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       3.499   8.699   0.000  0.00  0.00           O+0
HETATM   14  S   UNK     0       7.661   6.397   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2    8                                                            
CONECT    3    1    4                                                       
CONECT    4    3   10                                                       
CONECT    5    6    9                                                       
CONECT    6    5   13                                                       
CONECT    7   11   14                                                       
CONECT    8    2    9   11                                                  
CONECT    9    5    8   14                                                  
CONECT   10    4   12   13                                                  
CONECT   11    7    8                                                       
CONECT   12   10                                                            
CONECT   13    6   10                                                       
CONECT   14    7    9                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0032418
HETATM    1  C1  UNL     1       4.453   1.705   0.039  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.462   0.718   0.606  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.423   0.394  -0.444  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.433  -0.582   0.104  1.00  0.00           C  
HETATM    5  O1  UNL     1       1.538  -1.016   1.281  1.00  0.00           O  
HETATM    6  O2  UNL     1       0.383  -1.028  -0.663  1.00  0.00           O  
HETATM    7  C5  UNL     1      -0.610  -1.937  -0.263  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.401  -1.438   0.922  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.098  -0.145   0.640  1.00  0.00           C  
HETATM   10  S1  UNL     1      -1.617   1.415   1.136  1.00  0.00           S  
HETATM   11  C8  UNL     1      -2.888   2.313   0.427  1.00  0.00           C  
HETATM   12  N1  UNL     1      -3.609   1.368  -0.150  1.00  0.00           N  
HETATM   13  C9  UNL     1      -3.243   0.126  -0.063  1.00  0.00           C  
HETATM   14  C10 UNL     1      -4.073  -0.970  -0.718  1.00  0.00           C  
HETATM   15  H1  UNL     1       4.352   2.657   0.573  1.00  0.00           H  
HETATM   16  H2  UNL     1       5.500   1.359   0.198  1.00  0.00           H  
HETATM   17  H3  UNL     1       4.340   1.812  -1.060  1.00  0.00           H  
HETATM   18  H4  UNL     1       3.054   1.103   1.536  1.00  0.00           H  
HETATM   19  H5  UNL     1       4.031  -0.222   0.844  1.00  0.00           H  
HETATM   20  H6  UNL     1       1.917   1.302  -0.824  1.00  0.00           H  
HETATM   21  H7  UNL     1       2.931  -0.118  -1.288  1.00  0.00           H  
HETATM   22  H8  UNL     1      -1.256  -2.110  -1.123  1.00  0.00           H  
HETATM   23  H9  UNL     1      -0.192  -2.929   0.018  1.00  0.00           H  
HETATM   24  H10 UNL     1      -0.704  -1.335   1.775  1.00  0.00           H  
HETATM   25  H11 UNL     1      -2.121  -2.225   1.221  1.00  0.00           H  
HETATM   26  H12 UNL     1      -3.070   3.407   0.441  1.00  0.00           H  
HETATM   27  H13 UNL     1      -3.575  -1.925  -0.629  1.00  0.00           H  
HETATM   28  H14 UNL     1      -4.297  -0.721  -1.771  1.00  0.00           H  
HETATM   29  H15 UNL     1      -5.064  -0.978  -0.174  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4   20   21
CONECT    4    5    5    6
CONECT    6    7
CONECT    7    8   22   23
CONECT    8    9   24   25
CONECT    9   10   13   13
CONECT   10   11
CONECT   11   12   12   26
CONECT   12   13
CONECT   13   14
CONECT   14   27   28   29
END

HMDB0032418
     RDKit          3D
2-(4-Methyl-5-thiazolyl)ethyl butanoate
 29 29  0  0  0  0  0  0  0  0999 V2000
    4.4531    1.7048    0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4619    0.7181    0.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4235    0.3937   -0.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4329   -0.5820    0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5381   -1.0164    1.2806 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3833   -1.0275   -0.6630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6096   -1.9372   -0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4008   -1.4378    0.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0982   -0.1454    0.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6173    1.4148    1.1360 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    2.3129    0.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6094    1.3681   -0.1497 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2426    0.1257   -0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0725   -0.9697   -0.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3517    2.6570    0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    1.3593    0.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3395    1.8118   -1.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0539    1.1032    1.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0309   -0.2219    0.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9174    1.3019   -0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9310   -0.1180   -1.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2557   -2.1099   -1.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1919   -2.9287    0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7043   -1.3351    1.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1212   -2.2251    1.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0702    3.4074    0.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5748   -1.9249   -0.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2972   -0.7214   -1.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0637   -0.9776   -0.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13  9  2  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
 11 26  1  0
 14 27  1  0
 14 28  1  0
 14 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(4-Methyl-5-thiazolyl)ethyl butanoic acid	Generator
2-(4-Methylthiazol-5-yl)ethyl butyrate	HMDB
2-(4-Methyl-1,3-thiazol-5-yl)ethyl butanoic acid	Generator

Chemical Formula

C₁₀H₁₅NO₂S

Average Molecular Weight

213.297

Monoisotopic Molecular Weight

213.082349419

IUPAC Name

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

Traditional Name

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

CAS Registry Number

94159-31-6

SMILES

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

InChI Identifier

InChI=1S/C10H15NO2S/c1-3-4-10(12)13-6-5-9-8(2)11-7-14-9/h7H,3-6H2,1-2H3

InChI Key

GDRZNYCKSKHESZ-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
Fatty acid ester
Fatty acyl
Heteroaromatic compound
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Azacycle
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Cell membrane (HMDB: HMDB0032418)

Cellular substructure

Extracellular (HMDB: HMDB0032418)
Membrane (HMDB: HMDB0032418)

Source

Endogenous

Endogenous (HMDB: HMDB0032418)

Exogenous

Food

Food (HMDB: HMDB0032418)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0032418)

Role

Biological role

Energy source (HMDB: HMDB0032418)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0032418)

Emulsifier (HMDB: HMDB0032418)

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	0.31 g/L	ALOGPS
logP	2.69	ALOGPS
logP	2	ChemAxon
logS	-2.8	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	6	ChemAxon
Refractivity	55.7 m³·mol⁻¹	ChemAxon
Polarizability	23.22 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]+	146.438	31661259
DarkChem	[M-H]-	142.8	31661259
DeepCCS	[M+H]+	148.331	30932474
DeepCCS	[M-H]-	145.782	30932474
DeepCCS	[M-2H]-	181.483	30932474
DeepCCS	[M+Na]+	156.945	30932474
AllCCS	[M+H]+	147.4	32859911
AllCCS	[M+H-H2O]+	143.7	32859911
AllCCS	[M+NH4]+	150.9	32859911
AllCCS	[M+Na]+	151.9	32859911
AllCCS	[M-H]-	150.5	32859911
AllCCS	[M+Na-2H]-	151.4	32859911
AllCCS	[M+HCOO]-	152.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-(4-Methyl-5-thiazolyl)ethyl butanoate	CCCC(=O)OCCC1=C(C)N=CS1	2144.9	Standard polar	33892256
2-(4-Methyl-5-thiazolyl)ethyl butanoate	CCCC(=O)OCCC1=C(C)N=CS1	1499.9	Standard non polar	33892256
2-(4-Methyl-5-thiazolyl)ethyl butanoate	CCCC(=O)OCCC1=C(C)N=CS1	1600.6	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-(4-Methyl-5-thiazolyl)ethyl butanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-01xx-9600000000-56fe3181c62f57634158	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl butanoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl butanoate 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-(4-Methyl-5-thiazolyl)ethyl butanoate 10V, Positive-QTOF	splash10-03di-5790000000-f552a33081afb5c28f90	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl butanoate 20V, Positive-QTOF	splash10-004i-7910000000-b12b223ef107ded26b5e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl butanoate 40V, Positive-QTOF	splash10-004l-9200000000-99629a6c638b517d7dd1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl butanoate 10V, Negative-QTOF	splash10-03xr-9360000000-2b10a5fb120267681ef9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl butanoate 20V, Negative-QTOF	splash10-00kr-9200000000-a37fadfdd4fc9dec76fc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl butanoate 40V, Negative-QTOF	splash10-00ko-9000000000-d91ed8efa1438a54bbe4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl butanoate 10V, Negative-QTOF	splash10-01ox-2910000000-13cfdb6e851916fbca64	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl butanoate 20V, Negative-QTOF	splash10-08mm-8900000000-7dd1ba721562264c1191	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl butanoate 40V, Negative-QTOF	splash10-0bt9-9500000000-fa09377fc6894c75fc15	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl butanoate 10V, Positive-QTOF	splash10-03fr-1970000000-1bc53c742feafab838c6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl butanoate 20V, Positive-QTOF	splash10-03di-2900000000-a673afe7dfd775412634	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl butanoate 40V, Positive-QTOF	splash10-03di-4900000000-29a66d376981d04372ce	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

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

FDB009861

KNApSAcK ID

Not Available

Chemspider ID

2289906

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3023838

PDB ID

Not Available

ChEBI ID

10979

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

(). EAFUS: Everything Added to Food in the United States.. .

Showing metabocard for 2-(4-Methyl-5-thiazolyl)ethyl butanoate (HMDB0032418)

MOL for HMDB0032418 (2-(4-Methyl-5-thiazolyl)ethyl butanoate)

3D MOL for HMDB0032418 (2-(4-Methyl-5-thiazolyl)ethyl butanoate)

3D SDF for HMDB0032418 (2-(4-Methyl-5-thiazolyl)ethyl butanoate)

3D-SDF for HMDB0032418 (2-(4-Methyl-5-thiazolyl)ethyl butanoate)

PDB for HMDB0032418 (2-(4-Methyl-5-thiazolyl)ethyl butanoate)

3D PDB for HMDB0032418 (2-(4-Methyl-5-thiazolyl)ethyl butanoate)

SMILES for HMDB0032418 (2-(4-Methyl-5-thiazolyl)ethyl butanoate)

INCHI for HMDB0032418 (2-(4-Methyl-5-thiazolyl)ethyl butanoate)

Structure for HMDB0032418 (2-(4-Methyl-5-thiazolyl)ethyl butanoate)

3D Structure for HMDB0032418 (2-(4-Methyl-5-thiazolyl)ethyl butanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra