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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:37:29 UTC

Update Date

2023-02-21 17:27:38 UTC

HMDB ID

HMDB0040084

Secondary Accession Numbers

HMDB40084

Metabolite Identification

Common Name

4,5-Dimethyl-2-pentylthiazole

Description

4,5-Dimethyl-2-pentylthiazole 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. Based on a literature review very few articles have been published on 4,5-Dimethyl-2-pentylthiazole.

Structure

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

HMDB0040084
     RDKit          3D
4,5-Dimethyl-2-pentylthiazole
 29 29  0  0  0  0  0  0  0  0999 V2000
    4.9687   -0.4386    0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4651   -0.6041    0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8471    0.6235   -0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3568    0.5507   -0.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6982    0.4175    0.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7892    0.3591    0.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5434   -0.7073    0.2745 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8153   -0.5643    0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7260   -1.7516   -0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3238    0.7068    0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7304    1.1860   -0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9284    1.6352    0.4023 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3597   -0.9141   -0.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2479    0.6343    0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4000   -0.9608    1.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2244   -1.5343   -0.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1267   -0.7256    1.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2322    0.6930   -1.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1609    1.4903    0.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0186   -0.2955   -1.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9940    1.4944   -1.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8945    1.3384    1.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9441   -0.5026    1.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3138   -2.6721    0.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8722   -1.8983   -1.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7034   -1.5768    0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9273    2.0865    0.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4570    0.4124    0.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8088    1.5177   -1.1726 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  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 10 12  1  0
 12  6  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
  5 22  1  0
  5 23  1  0
  9 24  1  0
  9 25  1  0
  9 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
M  END

HMDB0040084
     RDKit          3D
4,5-Dimethyl-2-pentylthiazole
 29 29  0  0  0  0  0  0  0  0999 V2000
    4.9687   -0.4386    0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4651   -0.6041    0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8471    0.6235   -0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3568    0.5507   -0.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6982    0.4175    0.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7892    0.3591    0.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5434   -0.7073    0.2745 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8153   -0.5643    0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7260   -1.7516   -0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3238    0.7068    0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7304    1.1860   -0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9284    1.6352    0.4023 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3597   -0.9141   -0.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2479    0.6343    0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4000   -0.9608    1.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2244   -1.5343   -0.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1267   -0.7256    1.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2322    0.6930   -1.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1609    1.4903    0.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0186   -0.2955   -1.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9940    1.4944   -1.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8945    1.3384    1.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9441   -0.5026    1.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3138   -2.6721    0.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8722   -1.8983   -1.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7034   -1.5768    0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9273    2.0865    0.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4570    0.4124    0.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8088    1.5177   -1.1726 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  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 10 12  1  0
 12  6  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
  5 22  1  0
  5 23  1  0
  9 24  1  0
  9 25  1  0
  9 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       1.255   5.265   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.893   6.392   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.217   9.294   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.589   6.035   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.923   5.265   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.256   6.035   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.590   5.265   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.361   6.553   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.591   7.887   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.924   6.035   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       9.331   5.409   0.000  0.00  0.00           N+0
HETATM   12  S   UNK     0       8.085   7.567   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2    8                                                            
CONECT    3    9                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6   10                                                       
CONECT    8    2    9   11                                                  
CONECT    9    3    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    HMDB0040084
HETATM    1  C1  UNL     1       4.969  -0.439   0.134  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.465  -0.604   0.111  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.847   0.624  -0.521  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.357   0.551  -0.588  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.698   0.417   0.752  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.789   0.359   0.492  1.00  0.00           C  
HETATM    7  N1  UNL     1      -1.543  -0.707   0.275  1.00  0.00           N  
HETATM    8  C7  UNL     1      -2.815  -0.564   0.068  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.726  -1.752  -0.186  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.324   0.707   0.086  1.00  0.00           C  
HETATM   11  C10 UNL     1      -4.730   1.186  -0.115  1.00  0.00           C  
HETATM   12  S1  UNL     1      -1.928   1.635   0.402  1.00  0.00           S  
HETATM   13  H1  UNL     1       5.360  -0.914  -0.806  1.00  0.00           H  
HETATM   14  H2  UNL     1       5.248   0.634   0.143  1.00  0.00           H  
HETATM   15  H3  UNL     1       5.400  -0.961   1.005  1.00  0.00           H  
HETATM   16  H4  UNL     1       3.224  -1.534  -0.426  1.00  0.00           H  
HETATM   17  H5  UNL     1       3.127  -0.726   1.170  1.00  0.00           H  
HETATM   18  H6  UNL     1       3.232   0.693  -1.557  1.00  0.00           H  
HETATM   19  H7  UNL     1       3.161   1.490   0.079  1.00  0.00           H  
HETATM   20  H8  UNL     1       1.019  -0.295  -1.217  1.00  0.00           H  
HETATM   21  H9  UNL     1       0.994   1.494  -1.044  1.00  0.00           H  
HETATM   22  H10 UNL     1       0.895   1.338   1.344  1.00  0.00           H  
HETATM   23  H11 UNL     1       0.944  -0.503   1.290  1.00  0.00           H  
HETATM   24  H12 UNL     1      -3.314  -2.672   0.257  1.00  0.00           H  
HETATM   25  H13 UNL     1      -3.872  -1.898  -1.264  1.00  0.00           H  
HETATM   26  H14 UNL     1      -4.703  -1.577   0.344  1.00  0.00           H  
HETATM   27  H15 UNL     1      -4.927   2.087   0.525  1.00  0.00           H  
HETATM   28  H16 UNL     1      -5.457   0.412   0.121  1.00  0.00           H  
HETATM   29  H17 UNL     1      -4.809   1.518  -1.173  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   22   23
CONECT    6    7    7   12
CONECT    7    8
CONECT    8    9   10   10
CONECT    9   24   25   26
CONECT   10   11   12
CONECT   11   27   28   29
END

HMDB0040084
     RDKit          3D
4,5-Dimethyl-2-pentylthiazole
 29 29  0  0  0  0  0  0  0  0999 V2000
    4.9687   -0.4386    0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4651   -0.6041    0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8471    0.6235   -0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3568    0.5507   -0.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6982    0.4175    0.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7892    0.3591    0.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5434   -0.7073    0.2745 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8153   -0.5643    0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7260   -1.7516   -0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3238    0.7068    0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7304    1.1860   -0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9284    1.6352    0.4023 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3597   -0.9141   -0.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2479    0.6343    0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4000   -0.9608    1.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2244   -1.5343   -0.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1267   -0.7256    1.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2322    0.6930   -1.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1609    1.4903    0.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0186   -0.2955   -1.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9940    1.4944   -1.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8945    1.3384    1.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9441   -0.5026    1.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3138   -2.6721    0.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8722   -1.8983   -1.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7034   -1.5768    0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9273    2.0865    0.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4570    0.4124    0.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8088    1.5177   -1.1726 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  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 10 12  1  0
 12  6  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
  5 22  1  0
  5 23  1  0
  9 24  1  0
  9 25  1  0
  9 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

4,5-dimethyl-2-pentyl-1,3-thiazole

Traditional Name

4,5-dimethyl-2-pentyl-1,3-thiazole

CAS Registry Number

86290-22-4

SMILES

CCCCCC1=NC(C)=C(C)S1

InChI Identifier

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

InChI Key

VKEZOMGNMKPHCY-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: HMDB0040084)
Cell membrane (HMDB: HMDB0040084)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040084)

Source

Exogenous

Exogenous (HMDB: HMDB0040084)

Food

Food (HMDB: HMDB0040084)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040084)

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	0.03 g/L	ALOGPS
logP	4.36	ALOGPS
logP	3.57	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Basic)	3.84	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	53.78 m³·mol⁻¹	ChemAxon
Polarizability	22.59 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]+	141.846	31661259
DarkChem	[M-H]-	138.721	31661259
DeepCCS	[M+H]+	151.116	30932474
DeepCCS	[M-H]-	147.621	30932474
DeepCCS	[M-2H]-	184.874	30932474
DeepCCS	[M+Na]+	160.426	30932474
AllCCS	[M+H]+	140.9	32859911
AllCCS	[M+H-H2O]+	136.9	32859911
AllCCS	[M+NH4]+	144.6	32859911
AllCCS	[M+Na]+	145.6	32859911
AllCCS	[M-H]-	147.0	32859911
AllCCS	[M+Na-2H]-	148.4	32859911
AllCCS	[M+HCOO]-	150.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	5.76 minutes	32390414
Predicted by Siyang on May 30, 2022	16.1527 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.02 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	29.7 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1498.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	572.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	222.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	347.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	252.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	387.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	557.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	97.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1348.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	409.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1510.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	396.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	303.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	468.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	558.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	66.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4,5-Dimethyl-2-pentylthiazole	CCCCCC1=NC(C)=C(C)S1	1664.8	Standard polar	33892256
4,5-Dimethyl-2-pentylthiazole	CCCCCC1=NC(C)=C(C)S1	1351.5	Standard non polar	33892256
4,5-Dimethyl-2-pentylthiazole	CCCCCC1=NC(C)=C(C)S1	1374.4	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 - 4,5-Dimethyl-2-pentylthiazole GC-MS (Non-derivatized) - 70eV, Positive	splash10-004l-8900000000-67d2227433432ad44db0	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,5-Dimethyl-2-pentylthiazole 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 - 4,5-Dimethyl-2-pentylthiazole 10V, Positive-QTOF	splash10-001i-0900000000-1ba245239e6e9d1323ca	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,5-Dimethyl-2-pentylthiazole 20V, Positive-QTOF	splash10-001i-2900000000-f8a182bdce1c77024c35	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,5-Dimethyl-2-pentylthiazole 40V, Positive-QTOF	splash10-0006-9100000000-8f4c978959cee1484a0a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,5-Dimethyl-2-pentylthiazole 10V, Negative-QTOF	splash10-001i-1900000000-b7f6fc04cc45488ad6df	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,5-Dimethyl-2-pentylthiazole 20V, Negative-QTOF	splash10-001i-1900000000-fa4f1b68b769be57a8ee	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,5-Dimethyl-2-pentylthiazole 40V, Negative-QTOF	splash10-001i-9200000000-d02db4ba7e655c7af7e2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,5-Dimethyl-2-pentylthiazole 10V, Negative-QTOF	splash10-001i-0900000000-cf8e8934d1dc1a5c3948	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,5-Dimethyl-2-pentylthiazole 20V, Negative-QTOF	splash10-001i-3900000000-6e04ce7b52f194943e06	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,5-Dimethyl-2-pentylthiazole 40V, Negative-QTOF	splash10-0bt9-8900000000-bf57f84ecb8bd394fddc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,5-Dimethyl-2-pentylthiazole 10V, Positive-QTOF	splash10-001i-0900000000-65912c601ac499af8ee3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,5-Dimethyl-2-pentylthiazole 20V, Positive-QTOF	splash10-003u-3900000000-ef58f27e9c588fbb86f0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,5-Dimethyl-2-pentylthiazole 40V, Positive-QTOF	splash10-055f-9300000000-8b724b5883354c1f9b35	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

FDB019771

KNApSAcK ID

Not Available

Chemspider ID

30777413

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

86065201

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 4,5-Dimethyl-2-pentylthiazole (HMDB0040084)

MOL for HMDB0040084 (4,5-Dimethyl-2-pentylthiazole)

3D MOL for HMDB0040084 (4,5-Dimethyl-2-pentylthiazole)

3D SDF for HMDB0040084 (4,5-Dimethyl-2-pentylthiazole)

3D-SDF for HMDB0040084 (4,5-Dimethyl-2-pentylthiazole)

PDB for HMDB0040084 (4,5-Dimethyl-2-pentylthiazole)

3D PDB for HMDB0040084 (4,5-Dimethyl-2-pentylthiazole)

SMILES for HMDB0040084 (4,5-Dimethyl-2-pentylthiazole)

INCHI for HMDB0040084 (4,5-Dimethyl-2-pentylthiazole)

Structure for HMDB0040084 (4,5-Dimethyl-2-pentylthiazole)

3D Structure for HMDB0040084 (4,5-Dimethyl-2-pentylthiazole)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra