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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:37:41 UTC

Update Date

2023-02-21 17:27:40 UTC

HMDB ID

HMDB0040088

Secondary Accession Numbers

HMDB40088

Metabolite Identification

Common Name

2,4-Diethyl-5-propylthiazole

Description

2,4-Diethyl-5-propylthiazole 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. 2,4-Diethyl-5-propylthiazole has been detected, but not quantified in, nuts. This could make 2,4-diethyl-5-propylthiazole a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 2,4-Diethyl-5-propylthiazole.

Structure

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

HMDB0040088
     RDKit          3D
2,4-Diethyl-5-propylthiazole
 29 29  0  0  0  0  0  0  0  0999 V2000
   -2.6462   -3.0970    0.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4387   -2.3335    0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6405   -0.8228    0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485   -0.2236    0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0503   -0.9847   -0.5132 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9880    0.4080   -0.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3849    0.5087   -1.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3381    0.4532   -0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1820    1.3859   -0.4225 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0030    1.1059    0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9496    2.2008    0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0331    2.4498   -0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4772   -2.9386    0.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3777   -4.1830    0.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9335   -2.8740    1.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5444   -2.6350    1.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2867   -2.5436   -0.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7304   -0.6241    1.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5025   -0.4899    0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4213    1.4690   -1.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5427   -0.3437   -2.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6980    1.4675   -0.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8316    0.0205    0.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2029   -0.2033   -0.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4185    3.1549    0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3987    1.9106    1.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9261    1.8370   -0.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6250    2.4011   -1.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3655    3.5240   -0.3950 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  1  0
  7  8  1  0
  6  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10  4  2  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
  7 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  8 24  1  0
 11 25  1  0
 11 26  1  0
 12 27  1  0
 12 28  1  0
 12 29  1  0
M  END

HMDB0040088
     RDKit          3D
2,4-Diethyl-5-propylthiazole
 29 29  0  0  0  0  0  0  0  0999 V2000
   -2.6462   -3.0970    0.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4387   -2.3335    0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6405   -0.8228    0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485   -0.2236    0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0503   -0.9847   -0.5132 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9880    0.4080   -0.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3849    0.5087   -1.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3381    0.4532   -0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1820    1.3859   -0.4225 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0030    1.1059    0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9496    2.2008    0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0331    2.4498   -0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4772   -2.9386    0.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3777   -4.1830    0.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9335   -2.8740    1.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5444   -2.6350    1.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2867   -2.5436   -0.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7304   -0.6241    1.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5025   -0.4899    0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4213    1.4690   -1.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5427   -0.3437   -2.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6980    1.4675   -0.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8316    0.0205    0.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2029   -0.2033   -0.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4185    3.1549    0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3987    1.9106    1.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9261    1.8370   -0.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6250    2.4011   -1.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3655    3.5240   -0.3950 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  1  0
  7  8  1  0
  6  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10  4  2  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
  7 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  8 24  1  0
 11 25  1  0
 11 26  1  0
 12 27  1  0
 12 28  1  0
 12 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       2.393   5.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.915   0.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.011  -2.943   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.393   4.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.770   1.651   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.060   3.620   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    6                                                            
CONECT    4    1    7                                                       
CONECT    5    2    8                                                       
CONECT    6    3   10                                                       
CONECT    7    4    9                                                       
CONECT    8    5    9   11                                                  
CONECT    9    7    8   12                                                  
CONECT   10    6   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    HMDB0040088
HETATM    1  C1  UNL     1      -2.646  -3.097   0.903  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.439  -2.333   0.453  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.640  -0.823   0.596  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.348  -0.224   0.105  1.00  0.00           C  
HETATM    5  S1  UNL     1       1.050  -0.985  -0.513  1.00  0.00           S  
HETATM    6  C5  UNL     1       1.988   0.408  -0.811  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.385   0.509  -1.375  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.338   0.453  -0.193  1.00  0.00           C  
HETATM    9  N1  UNL     1       1.182   1.386  -0.422  1.00  0.00           N  
HETATM   10  C8  UNL     1       0.003   1.106   0.043  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.950   2.201   0.499  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.033   2.450  -0.511  1.00  0.00           C  
HETATM   13  H1  UNL     1      -3.477  -2.939   0.210  1.00  0.00           H  
HETATM   14  H2  UNL     1      -2.378  -4.183   0.831  1.00  0.00           H  
HETATM   15  H3  UNL     1      -2.933  -2.874   1.958  1.00  0.00           H  
HETATM   16  H4  UNL     1      -0.544  -2.635   1.023  1.00  0.00           H  
HETATM   17  H5  UNL     1      -1.287  -2.544  -0.626  1.00  0.00           H  
HETATM   18  H6  UNL     1      -1.730  -0.624   1.672  1.00  0.00           H  
HETATM   19  H7  UNL     1      -2.502  -0.490   0.014  1.00  0.00           H  
HETATM   20  H8  UNL     1       3.421   1.469  -1.906  1.00  0.00           H  
HETATM   21  H9  UNL     1       3.543  -0.344  -2.070  1.00  0.00           H  
HETATM   22  H10 UNL     1       4.698   1.467  -0.011  1.00  0.00           H  
HETATM   23  H11 UNL     1       3.832   0.021   0.712  1.00  0.00           H  
HETATM   24  H12 UNL     1       5.203  -0.203  -0.429  1.00  0.00           H  
HETATM   25  H13 UNL     1      -0.418   3.155   0.672  1.00  0.00           H  
HETATM   26  H14 UNL     1      -1.399   1.911   1.476  1.00  0.00           H  
HETATM   27  H15 UNL     1      -2.926   1.837  -0.359  1.00  0.00           H  
HETATM   28  H16 UNL     1      -1.625   2.401  -1.546  1.00  0.00           H  
HETATM   29  H17 UNL     1      -2.365   3.524  -0.395  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4   18   19
CONECT    4    5   10   10
CONECT    5    6
CONECT    6    7    9    9
CONECT    7    8   20   21
CONECT    8   22   23   24
CONECT    9   10
CONECT   10   11
CONECT   11   12   25   26
CONECT   12   27   28   29
END

HMDB0040088
     RDKit          3D
2,4-Diethyl-5-propylthiazole
 29 29  0  0  0  0  0  0  0  0999 V2000
   -2.6462   -3.0970    0.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4387   -2.3335    0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6405   -0.8228    0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485   -0.2236    0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0503   -0.9847   -0.5132 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9880    0.4080   -0.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3849    0.5087   -1.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3381    0.4532   -0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1820    1.3859   -0.4225 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0030    1.1059    0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9496    2.2008    0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0331    2.4498   -0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4772   -2.9386    0.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3777   -4.1830    0.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9335   -2.8740    1.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5444   -2.6350    1.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2867   -2.5436   -0.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7304   -0.6241    1.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5025   -0.4899    0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4213    1.4690   -1.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5427   -0.3437   -2.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6980    1.4675   -0.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8316    0.0205    0.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2029   -0.2033   -0.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4185    3.1549    0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3987    1.9106    1.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9261    1.8370   -0.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6250    2.4011   -1.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3655    3.5240   -0.3950 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  1  0
  7  8  1  0
  6  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10  4  2  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
  7 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  8 24  1  0
 11 25  1  0
 11 26  1  0
 12 27  1  0
 12 28  1  0
 12 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

2,4-diethyl-5-propyl-1,3-thiazole

Traditional Name

2,4-diethyl-5-propyl-1,3-thiazole

CAS Registry Number

87116-70-9

SMILES

CCCC1=C(CC)N=C(CC)S1

InChI Identifier

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

InChI Key

PLNOQQXXGQYCKQ-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: HMDB0040088)
Cell membrane (HMDB: HMDB0040088)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040088)

Source

Exogenous

Exogenous (HMDB: HMDB0040088)

Food

Food (HMDB: HMDB0040088)

Nut

Nuts (FooDB: FOOD00869)

Endogenous

Plant

Plant (HMDB: HMDB0040088)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040088)

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	0.039 g/L	ALOGPS
logP	4.59	ALOGPS
logP	3.82	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Basic)	3.71	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	53.73 m³·mol⁻¹	ChemAxon
Polarizability	22.21 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]+	139.978	31661259
DarkChem	[M-H]-	139.587	31661259
DeepCCS	[M+H]+	144.388	30932474
DeepCCS	[M-H]-	141.808	30932474
DeepCCS	[M-2H]-	178.11	30932474
DeepCCS	[M+Na]+	153.38	30932474
AllCCS	[M+H]+	141.1	32859911
AllCCS	[M+H-H2O]+	137.0	32859911
AllCCS	[M+NH4]+	144.9	32859911
AllCCS	[M+Na]+	146.0	32859911
AllCCS	[M-H]-	147.6	32859911
AllCCS	[M+Na-2H]-	149.0	32859911
AllCCS	[M+HCOO]-	150.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,4-Diethyl-5-propylthiazole	CCCC1=C(CC)N=C(CC)S1	1642.9	Standard polar	33892256
2,4-Diethyl-5-propylthiazole	CCCC1=C(CC)N=C(CC)S1	1324.5	Standard non polar	33892256
2,4-Diethyl-5-propylthiazole	CCCC1=C(CC)N=C(CC)S1	1281.5	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-Diethyl-5-propylthiazole GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gdi-3900000000-5647c0b5e50e5be76432	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4-Diethyl-5-propylthiazole GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4-Diethyl-5-propylthiazole 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-Diethyl-5-propylthiazole 10V, Positive-QTOF	splash10-001i-0900000000-4969c8efc7089dd883f0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Diethyl-5-propylthiazole 20V, Positive-QTOF	splash10-001i-0900000000-64be5e6eb83c8909d407	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Diethyl-5-propylthiazole 40V, Positive-QTOF	splash10-0006-9200000000-f53c9b4ebdf50da28571	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Diethyl-5-propylthiazole 10V, Negative-QTOF	splash10-001i-7900000000-5d6da7f70324ddacad1a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Diethyl-5-propylthiazole 20V, Negative-QTOF	splash10-001i-0900000000-ef6629ecc91fd2e04fcd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Diethyl-5-propylthiazole 40V, Negative-QTOF	splash10-00yi-9000000000-9757e9ddcc5fc3e7d4e2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Diethyl-5-propylthiazole 10V, Negative-QTOF	splash10-001i-3900000000-54e54f6de3d29affe49b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Diethyl-5-propylthiazole 20V, Negative-QTOF	splash10-001i-2900000000-d7f848668e7f71d02a30	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Diethyl-5-propylthiazole 40V, Negative-QTOF	splash10-03ei-5900000000-9226d8be742c5360f090	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Diethyl-5-propylthiazole 10V, Positive-QTOF	splash10-001i-0900000000-f8261457e185633fae81	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Diethyl-5-propylthiazole 20V, Positive-QTOF	splash10-001i-0900000000-05aaed915bd20870e292	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Diethyl-5-propylthiazole 40V, Positive-QTOF	splash10-0006-8900000000-46e2ce22e30633736738	2021-09-23	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

FDB019775

KNApSAcK ID

Not Available

Chemspider ID

30777416

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

55296072

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 2,4-Diethyl-5-propylthiazole (HMDB0040088)

MOL for HMDB0040088 (2,4-Diethyl-5-propylthiazole)

3D MOL for HMDB0040088 (2,4-Diethyl-5-propylthiazole)

3D SDF for HMDB0040088 (2,4-Diethyl-5-propylthiazole)

3D-SDF for HMDB0040088 (2,4-Diethyl-5-propylthiazole)

PDB for HMDB0040088 (2,4-Diethyl-5-propylthiazole)

3D PDB for HMDB0040088 (2,4-Diethyl-5-propylthiazole)

SMILES for HMDB0040088 (2,4-Diethyl-5-propylthiazole)

INCHI for HMDB0040088 (2,4-Diethyl-5-propylthiazole)

Structure for HMDB0040088 (2,4-Diethyl-5-propylthiazole)

3D Structure for HMDB0040088 (2,4-Diethyl-5-propylthiazole)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra