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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:46:45 UTC

Update Date

2022-03-07 02:56:31 UTC

HMDB ID

HMDB0040243

Secondary Accession Numbers

HMDB40243

Metabolite Identification

Common Name

2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane

Description

2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane belongs to the class of organic compounds known as dithioketals. Dithioketals are compounds containing a dithioketal functional group with the general structure R2C(SR')2 with R, R' = organyl. 2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane is a blackberry, burnt, and earthy tasting compound. Based on a literature review very few articles have been published on 2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane.

Structure

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

HMDB0040243
     RDKit          3D
2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane
 30 30  0  0  0  0  0  0  0  0999 V2000
    2.3668   -0.7943   -0.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7376   -0.1233    0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8124    0.0887    1.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4156   -1.0752    1.2249 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0064   -1.3019    0.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3249   -1.1974    0.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9388   -2.7230   -0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0120   -0.0991   -1.1737 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4977    1.5336   -0.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6670    2.4806   -1.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3697    2.0915    0.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1988    1.5288   -0.0482 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4515   -1.0187   -0.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9055   -1.7356   -1.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3649   -0.1418   -1.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6345   -0.5307    2.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8069   -0.2017    1.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8594    1.1364    1.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0698   -0.6392    0.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2204   -0.7724    1.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7985   -2.2083    1.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5799   -3.3998    0.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0677   -3.1407   -0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3971   -2.7653   -1.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5016    1.9719   -2.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7002    2.8706   -1.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0328    3.3209   -1.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3938    1.4003    1.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8303    3.0111    0.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3465    2.4343    0.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12  2  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  3 17  1  0
  3 18  1  0
  6 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  7 24  1  0
 10 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

HMDB0040243
     RDKit          3D
2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane
 30 30  0  0  0  0  0  0  0  0999 V2000
    2.3668   -0.7943   -0.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7376   -0.1233    0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8124    0.0887    1.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4156   -1.0752    1.2249 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0064   -1.3019    0.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3249   -1.1974    0.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9388   -2.7230   -0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0120   -0.0991   -1.1737 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4977    1.5336   -0.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6670    2.4806   -1.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3697    2.0915    0.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1988    1.5288   -0.0482 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4515   -1.0187   -0.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9055   -1.7356   -1.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3649   -0.1418   -1.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6345   -0.5307    2.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8069   -0.2017    1.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8594    1.1364    1.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0698   -0.6392    0.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2204   -0.7724    1.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7985   -2.2083    1.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5799   -3.3998    0.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0677   -3.1407   -0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3971   -2.7653   -1.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5016    1.9719   -2.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7002    2.8706   -1.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0328    3.3209   -1.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3938    1.4003    1.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8303    3.0111    0.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3465    2.4343    0.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12  2  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  3 17  1  0
  3 18  1  0
  6 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  7 24  1  0
 10 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

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       4.184   0.267   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.194  -1.447   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.324   3.490   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.344   3.490   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.527  -1.447   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.517   0.267   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    7                                                            
CONECT    2    7                                                            
CONECT    3    8                                                            
CONECT    4    8                                                            
CONECT    5    9                                                            
CONECT    6    9                                                            
CONECT    7    1    2   10   11                                             
CONECT    8    3    4   10   12                                             
CONECT    9    5    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

COMPND    HMDB0040243
HETATM    1  C1  UNL     1       2.367  -0.794  -0.711  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.738  -0.123   0.478  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.812   0.089   1.540  1.00  0.00           C  
HETATM    4  S1  UNL     1       0.416  -1.075   1.225  1.00  0.00           S  
HETATM    5  C4  UNL     1      -1.006  -1.302   0.170  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.325  -1.197   0.908  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.939  -2.723  -0.403  1.00  0.00           C  
HETATM    8  S2  UNL     1      -1.012  -0.099  -1.174  1.00  0.00           S  
HETATM    9  C7  UNL     1      -0.498   1.534  -0.646  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.667   2.481  -1.824  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.370   2.092   0.472  1.00  0.00           C  
HETATM   12  S3  UNL     1       1.199   1.529  -0.048  1.00  0.00           S  
HETATM   13  H1  UNL     1       3.451  -1.019  -0.515  1.00  0.00           H  
HETATM   14  H2  UNL     1       1.906  -1.736  -1.002  1.00  0.00           H  
HETATM   15  H3  UNL     1       2.365  -0.142  -1.626  1.00  0.00           H  
HETATM   16  H4  UNL     1       2.635  -0.531   2.439  1.00  0.00           H  
HETATM   17  H5  UNL     1       3.807  -0.202   1.142  1.00  0.00           H  
HETATM   18  H6  UNL     1       2.859   1.136   1.883  1.00  0.00           H  
HETATM   19  H7  UNL     1      -3.070  -0.639   0.280  1.00  0.00           H  
HETATM   20  H8  UNL     1      -2.220  -0.772   1.920  1.00  0.00           H  
HETATM   21  H9  UNL     1      -2.798  -2.208   1.057  1.00  0.00           H  
HETATM   22  H10 UNL     1      -1.580  -3.400   0.236  1.00  0.00           H  
HETATM   23  H11 UNL     1       0.068  -3.141  -0.363  1.00  0.00           H  
HETATM   24  H12 UNL     1      -1.397  -2.765  -1.419  1.00  0.00           H  
HETATM   25  H13 UNL     1      -0.502   1.972  -2.797  1.00  0.00           H  
HETATM   26  H14 UNL     1      -1.700   2.871  -1.818  1.00  0.00           H  
HETATM   27  H15 UNL     1       0.033   3.321  -1.689  1.00  0.00           H  
HETATM   28  H16 UNL     1      -1.394   1.400   1.324  1.00  0.00           H  
HETATM   29  H17 UNL     1      -0.830   3.011   0.845  1.00  0.00           H  
HETATM   30  H18 UNL     1      -2.346   2.434   0.119  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    4   12
CONECT    3   16   17   18
CONECT    4    5
CONECT    5    6    7    8
CONECT    6   19   20   21
CONECT    7   22   23   24
CONECT    8    9
CONECT    9   10   11   12
CONECT   10   25   26   27
CONECT   11   28   29   30
END

HMDB0040243
     RDKit          3D
2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane
 30 30  0  0  0  0  0  0  0  0999 V2000
    2.3668   -0.7943   -0.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7376   -0.1233    0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8124    0.0887    1.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4156   -1.0752    1.2249 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0064   -1.3019    0.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3249   -1.1974    0.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9388   -2.7230   -0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0120   -0.0991   -1.1737 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4977    1.5336   -0.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6670    2.4806   -1.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3697    2.0915    0.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1988    1.5288   -0.0482 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4515   -1.0187   -0.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9055   -1.7356   -1.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3649   -0.1418   -1.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6345   -0.5307    2.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8069   -0.2017    1.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8594    1.1364    1.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0698   -0.6392    0.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2204   -0.7724    1.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7985   -2.2083    1.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5799   -3.3998    0.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0677   -3.1407   -0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3971   -2.7653   -1.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5016    1.9719   -2.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7002    2.8706   -1.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0328    3.3209   -1.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3938    1.4003    1.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8303    3.0111    0.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3465    2.4343    0.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12  2  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  3 17  1  0
  3 18  1  0
  6 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  7 24  1  0
 10 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

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,2,4,4,6,6-Hexamethyl-S-trithiane	HMDB
2,2,4,4,6,6-Hexamethyl-S-trithiane (trithioacetone)	HMDB
FEMA 3475	HMDB
Hexamethyl-1,3,5-trithiane	HMDB
Hexamethyl-S-trithiane	HMDB
Trithioacetone	HMDB

Chemical Formula

C₉H₁₈S₃

Average Molecular Weight

222.434

Monoisotopic Molecular Weight

222.057062646

IUPAC Name

hexamethyl-1,3,5-trithiane

Traditional Name

hexamethyl-1,3,5-trithiane

CAS Registry Number

828-26-2

SMILES

CC1(C)SC(C)(C)SC(C)(C)S1

InChI Identifier

InChI=1S/C9H18S3/c1-7(2)10-8(3,4)12-9(5,6)11-7/h1-6H3

InChI Key

NBNWHQAWKFYFKI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dithioketals. Dithioketals are compounds containing a dithioketal functional group with the general structure R2C(SR')2 with R, R' = organyl.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Thioacetals

Sub Class

Dithioacetals

Direct Parent

Dithioketals

Alternative Parents

Substituents

Dithioketal
Trithiane
Organoheterocyclic compound
Dialkylthioether
Thioether
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Membrane (HMDB: HMDB0040243)
Cell membrane (HMDB: HMDB0040243)

Source

Exogenous

Exogenous (HMDB: HMDB0040243)

Food

Food (HMDB: HMDB0040243)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0040243)

Biological role

Nutrient (HMDB: HMDB0040243)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	21.8 °C	Not Available
Boiling Point	105.00 to 107.00 °C. @ 10.00 mm Hg	The Good Scents Company Information System
Water Solubility	0.011 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	4.687 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.016 g/L	ALOGPS
logP	4.47	ALOGPS
logP	3.05	ChemAxon
logS	-4.1	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	65.67 m³·mol⁻¹	ChemAxon
Polarizability	25.11 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]+	149.35	31661259
DarkChem	[M-H]-	144.656	31661259
DeepCCS	[M+H]+	161.719	30932474
DeepCCS	[M-H]-	158.746	30932474
DeepCCS	[M-2H]-	195.165	30932474
DeepCCS	[M+Na]+	170.828	30932474
AllCCS	[M+H]+	136.3	32859911
AllCCS	[M+H-H2O]+	133.3	32859911
AllCCS	[M+NH4]+	139.1	32859911
AllCCS	[M+Na]+	139.9	32859911
AllCCS	[M-H]-	150.0	32859911
AllCCS	[M+Na-2H]-	151.7	32859911
AllCCS	[M+HCOO]-	153.7	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.	3.0 minutes	32390414
Predicted by Siyang on May 30, 2022	18.3916 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.19 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1913.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	438.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	151.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	240.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	100.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	549.5 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	534.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	66.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1008.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	390.6 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	1191.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	365.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	322.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	355.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	356.6 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	9.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane	CC1(C)SC(C)(C)SC(C)(C)S1	1824.7	Standard polar	33892256
2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane	CC1(C)SC(C)(C)SC(C)(C)S1	1422.5	Standard non polar	33892256
2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane	CC1(C)SC(C)(C)SC(C)(C)S1	1391.0	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 - 2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-6690000000-549bce7c93cb09d5e0d3	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane 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 - 2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane 10V, Positive-QTOF	splash10-00di-0090000000-1bc2300bd57a7c240f8e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane 20V, Positive-QTOF	splash10-01b9-2950000000-304c7ca9bfe07ac3168c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane 40V, Positive-QTOF	splash10-0a6r-9630000000-ef28d9a445b8717c20bb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane 10V, Negative-QTOF	splash10-000t-1900000000-7a743ae80631852b1efb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane 20V, Negative-QTOF	splash10-00di-9120000000-19c56f8ca3cb0846f010	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane 40V, Negative-QTOF	splash10-00di-9100000000-ce879d0837043f3812f2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane 10V, Negative-QTOF	splash10-00di-0090000000-93d04dbb86baefb90232	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane 20V, Negative-QTOF	splash10-00di-2090000000-79e216838c02c9919a1c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane 40V, Negative-QTOF	splash10-00di-3090000000-f188feecafa602197ee6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane 10V, Positive-QTOF	splash10-00di-0390000000-11b3e314681253cd649e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane 20V, Positive-QTOF	splash10-0a6r-5920000000-0c94514270a840adc4ed	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane 40V, Positive-QTOF	splash10-00bc-9100000000-1777dbd129d57b81f762	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

FDB019958

KNApSAcK ID

Not Available

Chemspider ID

12678

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Trithioacetone

METLIN ID

Not Available

PubChem Compound

13233

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1036401

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 2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane (HMDB0040243)

MOL for HMDB0040243 (2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane)

3D MOL for HMDB0040243 (2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane)

3D SDF for HMDB0040243 (2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane)

3D-SDF for HMDB0040243 (2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane)

PDB for HMDB0040243 (2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane)

3D PDB for HMDB0040243 (2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane)

SMILES for HMDB0040243 (2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane)

INCHI for HMDB0040243 (2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane)

Structure for HMDB0040243 (2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane)

3D Structure for HMDB0040243 (2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra