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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:48:27 UTC

Update Date

2022-03-07 02:53:16 UTC

HMDB ID

HMDB0032201

Secondary Accession Numbers

HMDB32201

Metabolite Identification

Common Name

cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline

Description

cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline, also known as (z+e)-5-ethyl-4-methyl-2-(1-methyl propyl) thiazoline, belongs to the class of organic compounds known as thiazolines. These are heterocyclic compounds containing a five-member unsaturated aliphatic ring with one nitrogen atom, one sulfur atom, three carbon atoms. Based on a literature review very few articles have been published on cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline.

Structure

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

HMDB0032201
     RDKit          3D
cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline
 31 31  0  0  0  0  0  0  0  0999 V2000
   -3.9295   -0.9230   -0.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5687   -0.3150   -0.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8058   -0.5909    0.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5776   -0.0170    1.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4166   -0.0043    0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0878    0.6131   -0.7509 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784    1.0985   -0.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3061    2.5929   -0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2133    0.4420    0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8932   -0.7955   -0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7402   -1.4870    0.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8490   -0.0797    1.4718 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1613   -1.3382   -1.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6683   -0.1174   -0.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9965   -1.7438   -0.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9686   -0.8108   -1.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5460    0.7656   -1.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6876   -1.6725    0.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4209   -0.7070    1.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9579    0.1393    2.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0410    0.9376    1.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9251    1.0815   -1.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8689    3.1655   -1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6654    2.6229    0.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3022    2.9049   -0.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8990    1.1249    0.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5579   -0.4271   -1.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1350   -1.4675   -0.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5722   -2.0097    0.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1780   -0.7348    1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1746   -2.2476    1.3735 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  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
  4 19  1  0
  4 20  1  0
  4 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 11 31  1  0
M  END

HMDB0032201
     RDKit          3D
cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline
 31 31  0  0  0  0  0  0  0  0999 V2000
   -3.9295   -0.9230   -0.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5687   -0.3150   -0.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8058   -0.5909    0.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5776   -0.0170    1.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4166   -0.0043    0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0878    0.6131   -0.7509 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784    1.0985   -0.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3061    2.5929   -0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2133    0.4420    0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8932   -0.7955   -0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7402   -1.4870    0.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8490   -0.0797    1.4718 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1613   -1.3382   -1.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6683   -0.1174   -0.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9965   -1.7438   -0.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9686   -0.8108   -1.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5460    0.7656   -1.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6876   -1.6725    0.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4209   -0.7070    1.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9579    0.1393    2.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0410    0.9376    1.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9251    1.0815   -1.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8689    3.1655   -1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6654    2.6229    0.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3022    2.9049   -0.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8990    1.1249    0.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5579   -0.4271   -1.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1350   -1.4675   -0.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5722   -2.0097    0.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1780   -0.7348    1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1746   -2.2476    1.3735 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  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
  4 19  1  0
  4 20  1  0
  4 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 11 31  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       2.306   1.175   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    5  S   UNK     0       0.290  -0.290   0.000  0.00  0.00           S+0
HETATM    6  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.651   1.651   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.971   3.157   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.735  -1.536   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.109  -2.943   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.267  -1.375   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.172  -2.621   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    2    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    4   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

COMPND    HMDB0032201
HETATM    1  C1  UNL     1      -3.929  -0.923  -0.988  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.569  -0.315  -0.990  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.806  -0.591   0.294  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.578  -0.017   1.440  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.417  -0.004   0.197  1.00  0.00           C  
HETATM    6  N1  UNL     1       0.088   0.613  -0.751  1.00  0.00           N  
HETATM    7  C6  UNL     1       1.378   1.099  -0.706  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.306   2.593  -0.351  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.213   0.442   0.348  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.893  -0.795  -0.220  1.00  0.00           C  
HETATM   11  C10 UNL     1       3.740  -1.487   0.797  1.00  0.00           C  
HETATM   12  S1  UNL     1       0.849  -0.080   1.472  1.00  0.00           S  
HETATM   13  H1  UNL     1      -4.161  -1.338  -1.988  1.00  0.00           H  
HETATM   14  H2  UNL     1      -4.668  -0.117  -0.808  1.00  0.00           H  
HETATM   15  H3  UNL     1      -3.996  -1.744  -0.268  1.00  0.00           H  
HETATM   16  H4  UNL     1      -1.969  -0.811  -1.804  1.00  0.00           H  
HETATM   17  H5  UNL     1      -2.546   0.766  -1.203  1.00  0.00           H  
HETATM   18  H6  UNL     1      -1.688  -1.673   0.459  1.00  0.00           H  
HETATM   19  H7  UNL     1      -3.421  -0.707   1.664  1.00  0.00           H  
HETATM   20  H8  UNL     1      -1.958   0.139   2.349  1.00  0.00           H  
HETATM   21  H9  UNL     1      -3.041   0.938   1.099  1.00  0.00           H  
HETATM   22  H10 UNL     1       1.925   1.081  -1.683  1.00  0.00           H  
HETATM   23  H11 UNL     1       0.869   3.166  -1.173  1.00  0.00           H  
HETATM   24  H12 UNL     1       0.665   2.623   0.578  1.00  0.00           H  
HETATM   25  H13 UNL     1       2.302   2.905  -0.040  1.00  0.00           H  
HETATM   26  H14 UNL     1       2.899   1.125   0.841  1.00  0.00           H  
HETATM   27  H15 UNL     1       3.558  -0.427  -1.035  1.00  0.00           H  
HETATM   28  H16 UNL     1       2.135  -1.467  -0.622  1.00  0.00           H  
HETATM   29  H17 UNL     1       4.572  -2.010   0.248  1.00  0.00           H  
HETATM   30  H18 UNL     1       4.178  -0.735   1.471  1.00  0.00           H  
HETATM   31  H19 UNL     1       3.175  -2.248   1.374  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4    5   18
CONECT    4   19   20   21
CONECT    5    6    6   12
CONECT    6    7
CONECT    7    8    9   22
CONECT    8   23   24   25
CONECT    9   10   12   26
CONECT   10   11   27   28
CONECT   11   29   30   31
END

HMDB0032201
     RDKit          3D
cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline
 31 31  0  0  0  0  0  0  0  0999 V2000
   -3.9295   -0.9230   -0.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5687   -0.3150   -0.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8058   -0.5909    0.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5776   -0.0170    1.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4166   -0.0043    0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0878    0.6131   -0.7509 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784    1.0985   -0.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3061    2.5929   -0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2133    0.4420    0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8932   -0.7955   -0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7402   -1.4870    0.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8490   -0.0797    1.4718 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1613   -1.3382   -1.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6683   -0.1174   -0.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9965   -1.7438   -0.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9686   -0.8108   -1.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5460    0.7656   -1.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6876   -1.6725    0.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4209   -0.7070    1.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9579    0.1393    2.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0410    0.9376    1.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9251    1.0815   -1.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8689    3.1655   -1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6654    2.6229    0.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3022    2.9049   -0.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8990    1.1249    0.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5579   -0.4271   -1.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1350   -1.4675   -0.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5722   -2.0097    0.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1780   -0.7348    1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1746   -2.2476    1.3735 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  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
  4 19  1  0
  4 20  1  0
  4 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 11 31  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(Z+E)-5-ethyl-4-methyl-2-(1-methyl propyl) thiazoline	HMDB

Chemical Formula

C₁₀H₁₉NS

Average Molecular Weight

185.33

Monoisotopic Molecular Weight

185.123820303

IUPAC Name

2-(butan-2-yl)-5-ethyl-4-methyl-4,5-dihydro-1,3-thiazole

Traditional Name

5-ethyl-4-methyl-2-(sec-butyl)-4,5-dihydro-1,3-thiazole

CAS Registry Number

83418-54-6

SMILES

CCC(C)C1=NC(C)C(CC)S1

InChI Identifier

InChI=1S/C10H19NS/c1-5-7(3)10-11-8(4)9(6-2)12-10/h7-9H,5-6H2,1-4H3

InChI Key

RFBWQYHRQKASFM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as thiazolines. These are heterocyclic compounds containing a five-member unsaturated aliphatic ring with one nitrogen atom, one sulfur atom, three carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azolines

Sub Class

Thiazolines

Direct Parent

Thiazolines

Alternative Parents

Substituents

Meta-thiazoline
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Membrane (HMDB: HMDB0032201)
Cell membrane (HMDB: HMDB0032201)

Source

Endogenous

Endogenous (HMDB: HMDB0032201)

Exogenous

Food

Food (HMDB: HMDB0032201)

Exogenous (HMDB: HMDB0032201)

Process

Not Available

Role

Not Available

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	0.048 g/L	ALOGPS
logP	4.26	ALOGPS
logP	3.5	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Basic)	5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	12.36 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	56.03 m³·mol⁻¹	ChemAxon
Polarizability	22.36 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]+	142.806	31661259
DarkChem	[M-H]-	142.302	31661259
DeepCCS	[M+H]+	148.905	30932474
DeepCCS	[M-H]-	146.135	30932474
DeepCCS	[M-2H]-	182.41	30932474
DeepCCS	[M+Na]+	157.862	30932474
AllCCS	[M+H]+	142.8	32859911
AllCCS	[M+H-H2O]+	138.9	32859911
AllCCS	[M+NH4]+	146.4	32859911
AllCCS	[M+Na]+	147.4	32859911
AllCCS	[M-H]-	147.6	32859911
AllCCS	[M+Na-2H]-	149.1	32859911
AllCCS	[M+HCOO]-	150.9	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. Predicted by Afia on May 17, 2022.	4.46 minutes	32390414
Predicted by Siyang on May 30, 2022	19.0579 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.99 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	33.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2466.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	701.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	251.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	435.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	254.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	797.9 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	882.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	167.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1516.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	591.2 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	1724.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	497.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	426.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	563.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	622.3 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	37.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline	CCC(C)C1=NC(C)C(CC)S1	1596.9	Standard polar	33892256
cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline	CCC(C)C1=NC(C)C(CC)S1	1300.9	Standard non polar	33892256
cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline	CCC(C)C1=NC(C)C(CC)S1	1319.5	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 - cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline GC-MS (Non-derivatized) - 70eV, Positive	splash10-0adi-9600000000-206448a1c9eef8ce3f6b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline 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 - cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline 10V, Positive-QTOF	splash10-000i-1900000000-fc1d9aeaa1ce13c15634	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline 20V, Positive-QTOF	splash10-000i-2900000000-3914efd1ba63bf92b869	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline 40V, Positive-QTOF	splash10-06di-9000000000-eedfcc36414e6fb506c5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline 10V, Negative-QTOF	splash10-001i-1900000000-91ca05da4aaec444c2a6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline 20V, Negative-QTOF	splash10-001i-8900000000-ceb6cd618b4fca81b825	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline 40V, Negative-QTOF	splash10-0fer-9100000000-febfdaaf87797afd6ccf	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline 10V, Negative-QTOF	splash10-001i-0900000000-efef419f48b51742fdbd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline 20V, Negative-QTOF	splash10-001i-1900000000-e31f332c19ae6be6428f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline 40V, Negative-QTOF	splash10-05d0-9700000000-8ad3d6a977c592df8f96	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline 10V, Positive-QTOF	splash10-000i-3900000000-1f37460ab1d0ae8a975e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline 20V, Positive-QTOF	splash10-052r-3900000000-f92341555d8596b85da2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline 40V, Positive-QTOF	splash10-05mo-9200000000-5bbdd38f800fe0c4bda6	2021-09-23	Wishart 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

FDB009182

KNApSAcK ID

Not Available

Chemspider ID

21105901

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751266

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

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

Showing metabocard for cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline (HMDB0032201)

MOL for HMDB0032201 (cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline)

3D MOL for HMDB0032201 (cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline)

3D SDF for HMDB0032201 (cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline)

3D-SDF for HMDB0032201 (cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline)

PDB for HMDB0032201 (cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline)

3D PDB for HMDB0032201 (cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline)

SMILES for HMDB0032201 (cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline)

INCHI for HMDB0032201 (cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline)

Structure for HMDB0032201 (cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline)

3D Structure for HMDB0032201 (cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra