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Showing metabocard for 2,4,6-Triethyl-1,3,5-trithiane (HMDB0040262)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:47:52 UTC
Update Date2022-03-07 02:56:32 UTC
HMDB IDHMDB0040262
Secondary Accession Numbers
  • HMDB40262
Metabolite Identification
Common Name2,4,6-Triethyl-1,3,5-trithiane
Description2,4,6-Triethyl-1,3,5-trithiane belongs to the class of organic compounds known as trithianes. These are organic compounds containing a six-member aliphatic saturated heterocycle made up of three sulfur atoms and three carbon atoms. 2,4,6-Triethyl-1,3,5-trithiane has been detected, but not quantified in, garden onions (Allium cepa). This could make 2,4,6-triethyl-1,3,5-trithiane a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2,4,6-Triethyl-1,3,5-trithiane.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040262 (2,4,6-Triethyl-1,3,5-trithiane)

  Mrv0541 05061311432D          

 12 12  0  0  0  0            999 V2000
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
M  END
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3D MOL for HMDB0040262 (2,4,6-Triethyl-1,3,5-trithiane)

HMDB0040262
     RDKit          3D
2,4,6-Triethyl-1,3,5-trithiane
 30 30  0  0  0  0  0  0  0  0999 V2000
    3.7214   -1.0985   -0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0914   -0.8481    1.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6305   -0.4891    1.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5431    1.0355    0.0819 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1641    1.6178    0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2862    2.8246   -0.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6605    3.4214   -0.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3888    0.3763   -0.0319 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8587   -1.2611   -0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8859   -2.2748    0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2294   -2.0711   -0.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7348   -1.7494    0.2075 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3110   -0.3867   -0.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8301   -0.9630    0.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5338   -2.1575   -0.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1925   -1.7047    1.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311    0.0234    1.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1906   -0.2403    2.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2689    2.0144    1.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4159    3.6000   -0.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0786    2.5957   -1.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0514    3.4055   -1.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6449    4.5096   -0.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3443    2.9366    0.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8784   -1.4149   -1.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5256   -3.3112   -0.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0000   -2.1887    1.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7224   -3.0842   -0.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8262   -1.4122    0.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1692   -1.7050   -1.5418 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
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12  3  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
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  7 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 11 30  1  0
M  END
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3D SDF for HMDB0040262 (2,4,6-Triethyl-1,3,5-trithiane)

  Mrv0541 05061311432D          

 12 12  0  0  0  0            999 V2000
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040262

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1SC(CC)SC(CC)S1

> <INCHI_IDENTIFIER>
InChI=1S/C9H18S3/c1-4-7-10-8(5-2)12-9(6-3)11-7/h7-9H,4-6H2,1-3H3

> <INCHI_KEY>
PHQSYHLEPPMJSU-UHFFFAOYSA-N

> <FORMULA>
C9H18S3

> <MOLECULAR_WEIGHT>
222.434

> <EXACT_MASS>
222.057062646

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
26.022808640597674

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,4,6-triethyl-1,3,5-trithiane

> <ALOGPS_LOGP>
4.37

> <JCHEM_LOGP>
4.298900183000001

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
64.1481

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4,6-triethyl-1,3,5-trithiane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0040262 (2,4,6-Triethyl-1,3,5-trithiane)

HMDB0040262
     RDKit          3D
2,4,6-Triethyl-1,3,5-trithiane
 30 30  0  0  0  0  0  0  0  0999 V2000
    3.7214   -1.0985   -0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0914   -0.8481    1.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6305   -0.4891    1.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5431    1.0355    0.0819 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1641    1.6178    0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2862    2.8246   -0.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6605    3.4214   -0.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3888    0.3763   -0.0319 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8587   -1.2611   -0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8859   -2.2748    0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2294   -2.0711   -0.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7348   -1.7494    0.2075 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3110   -0.3867   -0.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8301   -0.9630    0.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5338   -2.1575   -0.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1925   -1.7047    1.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311    0.0234    1.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1906   -0.2403    2.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2689    2.0144    1.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4159    3.6000   -0.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0786    2.5957   -1.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0514    3.4055   -1.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6449    4.5096   -0.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3443    2.9366    0.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8784   -1.4149   -1.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5256   -3.3112   -0.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0000   -2.1887    1.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7224   -3.0842   -0.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8262   -1.4122    0.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1692   -1.7050   -1.5418 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
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12  3  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
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  7 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 11 30  1  0
M  END
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PDB for HMDB0040262 (2,4,6-Triethyl-1,3,5-trithiane)

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       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  S   UNK     0       2.667   1.540   0.000  0.00  0.00           S+0
HETATM   11  S   UNK     0       1.334  -0.770   0.000  0.00  0.00           S+0
HETATM   12  S   UNK     0       0.000   1.540   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    9                                                       
CONECT    7    4   10   11                                                  
CONECT    8    5   10   12                                                  
CONECT    9    6   11   12                                                  
CONECT   10    7    8                                                       
CONECT   11    7    9                                                       
CONECT   12    8    9                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0040262 (2,4,6-Triethyl-1,3,5-trithiane)

COMPND    HMDB0040262
HETATM    1  C1  UNL     1       3.721  -1.099  -0.126  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.091  -0.848   1.219  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.631  -0.489   1.099  1.00  0.00           C  
HETATM    4  S1  UNL     1       1.543   1.035   0.082  1.00  0.00           S  
HETATM    5  C4  UNL     1      -0.164   1.618   0.224  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.286   2.825  -0.683  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.660   3.421  -0.669  1.00  0.00           C  
HETATM    8  S2  UNL     1      -1.389   0.376  -0.032  1.00  0.00           S  
HETATM    9  C7  UNL     1      -0.859  -1.261  -0.392  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.886  -2.275   0.134  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.229  -2.071  -0.493  1.00  0.00           C  
HETATM   12  S3  UNL     1       0.735  -1.749   0.208  1.00  0.00           S  
HETATM   13  H1  UNL     1       3.311  -0.387  -0.846  1.00  0.00           H  
HETATM   14  H2  UNL     1       4.830  -0.963   0.018  1.00  0.00           H  
HETATM   15  H3  UNL     1       3.534  -2.157  -0.385  1.00  0.00           H  
HETATM   16  H4  UNL     1       3.193  -1.705   1.916  1.00  0.00           H  
HETATM   17  H5  UNL     1       3.631   0.023   1.680  1.00  0.00           H  
HETATM   18  H6  UNL     1       1.191  -0.240   2.061  1.00  0.00           H  
HETATM   19  H7  UNL     1      -0.269   2.014   1.274  1.00  0.00           H  
HETATM   20  H8  UNL     1       0.416   3.600  -0.257  1.00  0.00           H  
HETATM   21  H9  UNL     1       0.079   2.596  -1.700  1.00  0.00           H  
HETATM   22  H10 UNL     1      -2.051   3.405  -1.711  1.00  0.00           H  
HETATM   23  H11 UNL     1      -1.645   4.510  -0.369  1.00  0.00           H  
HETATM   24  H12 UNL     1      -2.344   2.937   0.051  1.00  0.00           H  
HETATM   25  H13 UNL     1      -0.878  -1.415  -1.513  1.00  0.00           H  
HETATM   26  H14 UNL     1      -1.526  -3.311  -0.071  1.00  0.00           H  
HETATM   27  H15 UNL     1      -2.000  -2.189   1.231  1.00  0.00           H  
HETATM   28  H16 UNL     1      -3.722  -3.084  -0.567  1.00  0.00           H  
HETATM   29  H17 UNL     1      -3.826  -1.412   0.160  1.00  0.00           H  
HETATM   30  H18 UNL     1      -3.169  -1.705  -1.542  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4   12   18
CONECT    4    5
CONECT    5    6    8   19
CONECT    6    7   20   21
CONECT    7   22   23   24
CONECT    8    9
CONECT    9   10   12   25
CONECT   10   11   26   27
CONECT   11   28   29   30
END
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SMILES for HMDB0040262 (2,4,6-Triethyl-1,3,5-trithiane)

CCC1SC(CC)SC(CC)S1
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INCHI for HMDB0040262 (2,4,6-Triethyl-1,3,5-trithiane)

InChI=1S/C9H18S3/c1-4-7-10-8(5-2)12-9(6-3)11-7/h7-9H,4-6H2,1-3H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC9H18S3
Average Molecular Weight222.434
Monoisotopic Molecular Weight222.057062646
IUPAC Name2,4,6-triethyl-1,3,5-trithiane
Traditional Name2,4,6-triethyl-1,3,5-trithiane
CAS Registry Number53897-58-8
SMILES
CCC1SC(CC)SC(CC)S1
InChI Identifier
InChI=1S/C9H18S3/c1-4-7-10-8(5-2)12-9(6-3)11-7/h7-9H,4-6H2,1-3H3
InChI KeyPHQSYHLEPPMJSU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as trithianes. These are organic compounds containing a six-member aliphatic saturated heterocycle made up of three sulfur atoms and three carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTrithianes
Sub ClassNot Available
Direct ParentTrithianes
Alternative Parents
Substituents
  • Trithiane
  • Thioacetal
  • Dialkylthioether
  • Thioether
  • Hydrocarbon derivative
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.56 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB019979
KNApSAcK IDNot Available
Chemspider ID19325505
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12487714
PDB IDNot Available
ChEBI ID174133
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1882431
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .