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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:37:35 UTC

Update Date

2023-02-21 17:27:39 UTC

HMDB ID

HMDB0040086

Secondary Accession Numbers

HMDB40086

Metabolite Identification

Common Name

2-Butyl-5-ethyl-4-methylthiazole

Description

2-Butyl-5-ethyl-4-methylthiazole belongs to the class of organic compounds known as 2,4,5-trisubstituted thiazoles. 2,4,5-trisubstituted thiazoles are compounds containing a thiazole ring substituted at positions 2, 4 and 5 only. 2-Butyl-5-ethyl-4-methylthiazole has been detected, but not quantified in, nuts. This could make 2-butyl-5-ethyl-4-methylthiazole a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Butyl-5-ethyl-4-methylthiazole.

Structure

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

HMDB0040086
     RDKit          3D
2-Butyl-5-ethyl-4-methylthiazole
 29 29  0  0  0  0  0  0  0  0999 V2000
   -4.5176    0.2747    0.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1176    0.0863   -0.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6542    0.4531   -0.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8563   -0.4564    0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3696   -0.2152    0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4870   -0.7815   -0.7576 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7373   -0.4482   -0.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7876   -1.0561   -1.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1170    0.5037    0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4815    1.0794    0.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3001    0.0707    1.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6315    0.8596    0.9487 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1274    1.2259    1.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6351    0.2203    1.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1133   -0.5329    1.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7367    0.7531   -1.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2835   -0.9354   -0.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4445    0.2043   -1.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4837    1.5242   -0.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0825   -1.5060   -0.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0962   -0.3569    1.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1984   -1.9564   -1.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5509   -0.3220   -1.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3051   -1.4326   -2.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0037    1.2291   -0.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3975    1.9990    1.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3374    0.4124    1.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8834    0.0321    2.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3000   -0.9283    0.7509 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  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12  5  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  8 22  1  0
  8 23  1  0
  8 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
M  END

HMDB0040086
     RDKit          3D
2-Butyl-5-ethyl-4-methylthiazole
 29 29  0  0  0  0  0  0  0  0999 V2000
   -4.5176    0.2747    0.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1176    0.0863   -0.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6542    0.4531   -0.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8563   -0.4564    0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3696   -0.2152    0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4870   -0.7815   -0.7576 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7373   -0.4482   -0.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7876   -1.0561   -1.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1170    0.5037    0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4815    1.0794    0.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3001    0.0707    1.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6315    0.8596    0.9487 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1274    1.2259    1.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6351    0.2203    1.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1133   -0.5329    1.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7367    0.7531   -1.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2835   -0.9354   -0.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4445    0.2043   -1.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4837    1.5242   -0.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0825   -1.5060   -0.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0962   -0.3569    1.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1984   -1.9564   -1.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5509   -0.3220   -1.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3051   -1.4326   -2.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0037    1.2291   -0.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3975    1.9990    1.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3374    0.4124    1.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8834    0.0321    2.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3000   -0.9283    0.7509 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  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12  5  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  8 22  1  0
  8 23  1  0
  8 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 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      -0.268  -5.595   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.274   4.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.770   1.651   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.894  -4.188   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.011  -2.943   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       1.830  -0.290   0.000  0.00  0.00           N+0
HETATM   12  S   UNK     0      -0.186   1.175   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    8                                                            
CONECT    4    1    6                                                       
CONECT    5    2    9                                                       
CONECT    6    4    7                                                       
CONECT    7    6   10                                                       
CONECT    8    3    9   11                                                  
CONECT    9    5    8   12                                                  
CONECT   10    7   11   12                                                  
CONECT   11    8   10                                                       
CONECT   12    9   10                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

COMPND    HMDB0040086
HETATM    1  C1  UNL     1      -4.518   0.275   0.987  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.118   0.086  -0.448  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.654   0.453  -0.686  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.856  -0.456   0.199  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.370  -0.215   0.067  1.00  0.00           C  
HETATM    6  N1  UNL     1       0.487  -0.782  -0.758  1.00  0.00           N  
HETATM    7  C6  UNL     1       1.737  -0.448  -0.728  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.788  -1.056  -1.646  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.117   0.504   0.184  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.482   1.079   0.440  1.00  0.00           C  
HETATM   11  C10 UNL     1       4.300   0.071   1.215  1.00  0.00           C  
HETATM   12  S1  UNL     1       0.631   0.860   0.949  1.00  0.00           S  
HETATM   13  H1  UNL     1      -4.127   1.226   1.346  1.00  0.00           H  
HETATM   14  H2  UNL     1      -5.635   0.220   1.020  1.00  0.00           H  
HETATM   15  H3  UNL     1      -4.113  -0.533   1.633  1.00  0.00           H  
HETATM   16  H4  UNL     1      -4.737   0.753  -1.081  1.00  0.00           H  
HETATM   17  H5  UNL     1      -4.284  -0.935  -0.802  1.00  0.00           H  
HETATM   18  H6  UNL     1      -2.444   0.204  -1.746  1.00  0.00           H  
HETATM   19  H7  UNL     1      -2.484   1.524  -0.482  1.00  0.00           H  
HETATM   20  H8  UNL     1      -2.083  -1.506  -0.131  1.00  0.00           H  
HETATM   21  H9  UNL     1      -2.096  -0.357   1.263  1.00  0.00           H  
HETATM   22  H10 UNL     1       3.198  -1.956  -1.136  1.00  0.00           H  
HETATM   23  H11 UNL     1       3.551  -0.322  -1.895  1.00  0.00           H  
HETATM   24  H12 UNL     1       2.305  -1.433  -2.569  1.00  0.00           H  
HETATM   25  H13 UNL     1       4.004   1.229  -0.538  1.00  0.00           H  
HETATM   26  H14 UNL     1       3.397   1.999   1.020  1.00  0.00           H  
HETATM   27  H15 UNL     1       5.337   0.412   1.320  1.00  0.00           H  
HETATM   28  H16 UNL     1       3.883   0.032   2.254  1.00  0.00           H  
HETATM   29  H17 UNL     1       4.300  -0.928   0.751  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4   18   19
CONECT    4    5   20   21
CONECT    5    6    6   12
CONECT    6    7
CONECT    7    8    9    9
CONECT    8   22   23   24
CONECT    9   10   12
CONECT   10   11   25   26
CONECT   11   27   28   29
END

HMDB0040086
     RDKit          3D
2-Butyl-5-ethyl-4-methylthiazole
 29 29  0  0  0  0  0  0  0  0999 V2000
   -4.5176    0.2747    0.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1176    0.0863   -0.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6542    0.4531   -0.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8563   -0.4564    0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3696   -0.2152    0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4870   -0.7815   -0.7576 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7373   -0.4482   -0.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7876   -1.0561   -1.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1170    0.5037    0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4815    1.0794    0.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3001    0.0707    1.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6315    0.8596    0.9487 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1274    1.2259    1.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6351    0.2203    1.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1133   -0.5329    1.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7367    0.7531   -1.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2835   -0.9354   -0.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4445    0.2043   -1.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4837    1.5242   -0.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0825   -1.5060   -0.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0962   -0.3569    1.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1984   -1.9564   -1.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5509   -0.3220   -1.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3051   -1.4326   -2.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0037    1.2291   -0.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3975    1.9990    1.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3374    0.4124    1.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8834    0.0321    2.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3000   -0.9283    0.7509 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  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12  5  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  8 22  1  0
  8 23  1  0
  8 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₀H₁₇NS

Average Molecular Weight

183.314

Monoisotopic Molecular Weight

183.108170239

IUPAC Name

2-butyl-5-ethyl-4-methyl-1,3-thiazole

Traditional Name

2-butyl-5-ethyl-4-methyl-1,3-thiazole

CAS Registry Number

86290-20-2

SMILES

CCCCC1=NC(C)=C(CC)S1

InChI Identifier

InChI=1S/C10H17NS/c1-4-6-7-10-11-8(3)9(5-2)12-10/h4-7H2,1-3H3

InChI Key

DLQAOPSTXFKJFN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2,4,5-trisubstituted thiazoles. 2,4,5-Trisubstituted thiazoles are compounds containing a thiazole ring substituted at positions 2, 4 and 5 only.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Thiazoles

Direct Parent

2,4,5-trisubstituted thiazoles

Alternative Parents

Substituents

2,4,5-trisubstituted 1,3-thiazole
Heteroaromatic compound
Azacycle
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0040086)
Cell membrane (HMDB: HMDB0040086)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040086)

Source

Exogenous

Food

Food (HMDB: HMDB0040086)

Nut

Nuts (FooDB: FOOD00869)

Endogenous

Plant

Plant (HMDB: HMDB0040086)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040086)

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	0.032 g/L	ALOGPS
logP	4.57	ALOGPS
logP	3.57	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Basic)	3.78	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	12.89 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	53.71 m³·mol⁻¹	ChemAxon
Polarizability	22.42 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]+	140.693	31661259
DarkChem	[M-H]-	138.753	31661259
DeepCCS	[M+H]+	147.887	30932474
DeepCCS	[M-H]-	144.829	30932474
DeepCCS	[M-2H]-	181.579	30932474
DeepCCS	[M+Na]+	157.008	30932474
AllCCS	[M+H]+	141.8	32859911
AllCCS	[M+H-H2O]+	137.8	32859911
AllCCS	[M+NH4]+	145.5	32859911
AllCCS	[M+Na]+	146.5	32859911
AllCCS	[M-H]-	146.6	32859911
AllCCS	[M+Na-2H]-	148.0	32859911
AllCCS	[M+HCOO]-	149.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Butyl-5-ethyl-4-methylthiazole	CCCCC1=NC(C)=C(CC)S1	1634.3	Standard polar	33892256
2-Butyl-5-ethyl-4-methylthiazole	CCCCC1=NC(C)=C(CC)S1	1329.3	Standard non polar	33892256
2-Butyl-5-ethyl-4-methylthiazole	CCCCC1=NC(C)=C(CC)S1	1328.3	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-Butyl-5-ethyl-4-methylthiazole GC-MS (Non-derivatized) - 70eV, Positive	splash10-002f-7900000000-59546f1e903d2ddb5f54	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Butyl-5-ethyl-4-methylthiazole 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-Butyl-5-ethyl-4-methylthiazole 10V, Positive-QTOF	splash10-001i-0900000000-51faae1b71c77f5a8d8c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butyl-5-ethyl-4-methylthiazole 20V, Positive-QTOF	splash10-001i-0900000000-e728d9ae190073d98581	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butyl-5-ethyl-4-methylthiazole 40V, Positive-QTOF	splash10-052f-9200000000-d120a7e9c76b8e2433fc	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butyl-5-ethyl-4-methylthiazole 10V, Negative-QTOF	splash10-001i-1900000000-ae537f7b9fe69f9ed4d7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butyl-5-ethyl-4-methylthiazole 20V, Negative-QTOF	splash10-001i-1900000000-244c260250c71b288161	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butyl-5-ethyl-4-methylthiazole 40V, Negative-QTOF	splash10-00ls-9000000000-9763fd8e1248c647c25f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butyl-5-ethyl-4-methylthiazole 10V, Positive-QTOF	splash10-001i-0900000000-f8261457e185633fae81	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butyl-5-ethyl-4-methylthiazole 20V, Positive-QTOF	splash10-001l-0900000000-504da83f23b642d99a9c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butyl-5-ethyl-4-methylthiazole 40V, Positive-QTOF	splash10-0006-9500000000-a97783deeb2606196893	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butyl-5-ethyl-4-methylthiazole 10V, Negative-QTOF	splash10-001i-0900000000-cf8e8934d1dc1a5c3948	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butyl-5-ethyl-4-methylthiazole 20V, Negative-QTOF	splash10-001i-2900000000-1b88cafbcfe504d7655f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butyl-5-ethyl-4-methylthiazole 40V, Negative-QTOF	splash10-006y-8900000000-7e5e480b020edfa31b03	2021-09-24	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

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

FDB019773

KNApSAcK ID

Not Available

Chemspider ID

30777414

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

55296074

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-Butyl-5-ethyl-4-methylthiazole (HMDB0040086)

MOL for HMDB0040086 (2-Butyl-5-ethyl-4-methylthiazole)

3D MOL for HMDB0040086 (2-Butyl-5-ethyl-4-methylthiazole)

3D SDF for HMDB0040086 (2-Butyl-5-ethyl-4-methylthiazole)

3D-SDF for HMDB0040086 (2-Butyl-5-ethyl-4-methylthiazole)

PDB for HMDB0040086 (2-Butyl-5-ethyl-4-methylthiazole)

3D PDB for HMDB0040086 (2-Butyl-5-ethyl-4-methylthiazole)

SMILES for HMDB0040086 (2-Butyl-5-ethyl-4-methylthiazole)

INCHI for HMDB0040086 (2-Butyl-5-ethyl-4-methylthiazole)

Structure for HMDB0040086 (2-Butyl-5-ethyl-4-methylthiazole)

3D Structure for HMDB0040086 (2-Butyl-5-ethyl-4-methylthiazole)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra