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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:53:24 UTC

Update Date

2022-03-07 02:53:34 UTC

HMDB ID

HMDB0033040

Secondary Accession Numbers

HMDB33040

Metabolite Identification

Common Name

Propyl 1-(propylthio)propyl disulfide

Description

Propyl 1-(propylthio)propyl disulfide belongs to the class of organic compounds known as dialkyldisulfides. These are organic compounds containing a disulfide group R-SS-R' where R and R' are both alkyl groups. Propyl 1-(propylthio)propyl disulfide has been detected, but not quantified in, several different foods, such as green onion, garden onion (var.), onion-family vegetables, red onion, and welsh onions (Allium fistulosum). This could make propyl 1-(propylthio)propyl disulfide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Propyl 1-(propylthio)propyl disulfide.

Structure

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

HMDB0033040
     RDKit          3D
Propyl 1-(propylthio)propyl disulfide
 32 31  0  0  0  0  0  0  0  0999 V2000
    4.8470   -0.5489   -0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7575   -0.8826    0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4541   -1.1334   -0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1588   -1.5362    0.8999 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8647    0.2223    2.0380 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3820    1.2522    1.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0718    1.7882   -0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2536    2.6393   -0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9742    0.4278    1.2945 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9119   -0.9394    0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2953   -1.5827    0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2572   -0.5142   -0.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6466   -1.3163   -0.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4926   -0.5148   -1.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2679    0.4803   -0.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9831   -1.7772    1.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5644   -0.0558    1.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1866   -0.2644   -0.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6204   -2.0526   -0.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4450    2.2017    1.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8266    2.4080   -0.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0051    0.9582   -0.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2996    2.7810   -1.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1731    2.0470   -0.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2997    3.5881    0.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5569   -0.6586   -0.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2506   -1.7759    0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3176   -2.4174   -0.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6319   -1.9297    1.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3038   -0.5546   -1.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9727    0.4698   -0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2682   -0.8091   -0.0478 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  1  0
  9 10  1  0
 10 11  1  0
 11 12  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
  6 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
M  END

HMDB0033040
     RDKit          3D
Propyl 1-(propylthio)propyl disulfide
 32 31  0  0  0  0  0  0  0  0999 V2000
    4.8470   -0.5489   -0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7575   -0.8826    0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4541   -1.1334   -0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1588   -1.5362    0.8999 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8647    0.2223    2.0380 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3820    1.2522    1.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0718    1.7882   -0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2536    2.6393   -0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9742    0.4278    1.2945 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9119   -0.9394    0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2953   -1.5827    0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2572   -0.5142   -0.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6466   -1.3163   -0.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4926   -0.5148   -1.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2679    0.4803   -0.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9831   -1.7772    1.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5644   -0.0558    1.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1866   -0.2644   -0.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6204   -2.0526   -0.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4450    2.2017    1.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8266    2.4080   -0.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0051    0.9582   -0.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2996    2.7810   -1.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1731    2.0470   -0.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2997    3.5881    0.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5569   -0.6586   -0.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2506   -1.7759    0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3176   -2.4174   -0.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6319   -1.9297    1.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3038   -0.5546   -1.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9727    0.4698   -0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2682   -0.8091   -0.0478 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  1  0
  9 10  1  0
 10 11  1  0
 11 12  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
  6 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  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      -5.747  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.256  -1.897   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.921  -4.977   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.414  -1.897   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.922  -2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.413  -4.207   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.588  -1.897   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.413  -2.667   0.000  0.00  0.00           C+0
HETATM   10  S   UNK     0      -1.746  -1.897   0.000  0.00  0.00           S+0
HETATM   11  S   UNK     0       2.255  -2.667   0.000  0.00  0.00           S+0
HETATM   12  S   UNK     0       0.921  -1.897   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                                                       
CONECT    8    5   11                                                       
CONECT    9    6   10   12                                                  
CONECT   10    7    9                                                       
CONECT   11    8   12                                                       
CONECT   12    9   11                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

COMPND    HMDB0033040
HETATM    1  C1  UNL     1       4.847  -0.549  -0.553  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.757  -0.883   0.424  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.454  -1.133  -0.336  1.00  0.00           C  
HETATM    4  S1  UNL     1       1.159  -1.536   0.900  1.00  0.00           S  
HETATM    5  S2  UNL     1       0.865   0.222   2.038  1.00  0.00           S  
HETATM    6  C4  UNL     1      -0.382   1.252   1.339  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.072   1.788  -0.037  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.254   2.639  -0.455  1.00  0.00           C  
HETATM    9  S3  UNL     1      -1.974   0.428   1.295  1.00  0.00           S  
HETATM   10  C7  UNL     1      -1.912  -0.939   0.120  1.00  0.00           C  
HETATM   11  C8  UNL     1      -3.295  -1.583   0.028  1.00  0.00           C  
HETATM   12  C9  UNL     1      -4.257  -0.514  -0.442  1.00  0.00           C  
HETATM   13  H1  UNL     1       5.647  -1.316  -0.463  1.00  0.00           H  
HETATM   14  H2  UNL     1       4.493  -0.515  -1.609  1.00  0.00           H  
HETATM   15  H3  UNL     1       5.268   0.480  -0.351  1.00  0.00           H  
HETATM   16  H4  UNL     1       3.983  -1.777   1.040  1.00  0.00           H  
HETATM   17  H5  UNL     1       3.564  -0.056   1.136  1.00  0.00           H  
HETATM   18  H6  UNL     1       2.187  -0.264  -0.943  1.00  0.00           H  
HETATM   19  H7  UNL     1       2.620  -2.053  -0.935  1.00  0.00           H  
HETATM   20  H8  UNL     1      -0.445   2.202   1.980  1.00  0.00           H  
HETATM   21  H9  UNL     1       0.827   2.408  -0.075  1.00  0.00           H  
HETATM   22  H10 UNL     1      -0.005   0.958  -0.774  1.00  0.00           H  
HETATM   23  H11 UNL     1      -1.300   2.781  -1.553  1.00  0.00           H  
HETATM   24  H12 UNL     1      -2.173   2.047  -0.198  1.00  0.00           H  
HETATM   25  H13 UNL     1      -1.300   3.588   0.095  1.00  0.00           H  
HETATM   26  H14 UNL     1      -1.557  -0.659  -0.879  1.00  0.00           H  
HETATM   27  H15 UNL     1      -1.251  -1.776   0.474  1.00  0.00           H  
HETATM   28  H16 UNL     1      -3.318  -2.417  -0.678  1.00  0.00           H  
HETATM   29  H17 UNL     1      -3.632  -1.930   1.023  1.00  0.00           H  
HETATM   30  H18 UNL     1      -4.304  -0.555  -1.531  1.00  0.00           H  
HETATM   31  H19 UNL     1      -3.973   0.470  -0.034  1.00  0.00           H  
HETATM   32  H20 UNL     1      -5.268  -0.809  -0.048  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4   18   19
CONECT    4    5
CONECT    5    6
CONECT    6    7    9   20
CONECT    7    8   21   22
CONECT    8   23   24   25
CONECT    9   10
CONECT   10   11   26   27
CONECT   11   12   28   29
CONECT   12   30   31   32
END

HMDB0033040
     RDKit          3D
Propyl 1-(propylthio)propyl disulfide
 32 31  0  0  0  0  0  0  0  0999 V2000
    4.8470   -0.5489   -0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7575   -0.8826    0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4541   -1.1334   -0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1588   -1.5362    0.8999 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8647    0.2223    2.0380 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3820    1.2522    1.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0718    1.7882   -0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2536    2.6393   -0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9742    0.4278    1.2945 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9119   -0.9394    0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2953   -1.5827    0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2572   -0.5142   -0.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6466   -1.3163   -0.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4926   -0.5148   -1.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2679    0.4803   -0.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9831   -1.7772    1.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5644   -0.0558    1.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1866   -0.2644   -0.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6204   -2.0526   -0.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4450    2.2017    1.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8266    2.4080   -0.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0051    0.9582   -0.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2996    2.7810   -1.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1731    2.0470   -0.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2997    3.5881    0.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5569   -0.6586   -0.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2506   -1.7759    0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3176   -2.4174   -0.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6319   -1.9297    1.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3038   -0.5546   -1.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9727    0.4698   -0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2682   -0.8091   -0.0478 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  1  0
  9 10  1  0
 10 11  1  0
 11 12  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
  6 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Propyl 1-(propylthio)propyl disulphide	Generator
6-Ethyl-4,5,7-trithiadecane	HMDB
1-(Propyldisulphanyl)-1-(propylsulphanyl)propane	Generator

Chemical Formula

C₉H₂₀S₃

Average Molecular Weight

224.45

Monoisotopic Molecular Weight

224.07271271

IUPAC Name

1-(propyldisulfanyl)-1-(propylsulfanyl)propane

Traditional Name

1-(propyldisulfanyl)-1-(propylsulfanyl)propane

CAS Registry Number

126876-27-5

SMILES

CCCSSC(CC)SCCC

InChI Identifier

InChI=1S/C9H20S3/c1-4-7-10-9(6-3)12-11-8-5-2/h9H,4-8H2,1-3H3

InChI Key

NPIXBDUKSDQMKL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dialkyldisulfides. These are organic compounds containing a disulfide group R-SS-R' where R and R' are both alkyl groups.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Organic disulfides

Sub Class

Dialkyldisulfides

Direct Parent

Dialkyldisulfides

Alternative Parents

Substituents

Dialkyldisulfide
Dialkylthioether
Sulfenyl compound
Thioether
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0033040)
Cell membrane (HMDB: HMDB0033040)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033040)

Source

Exogenous

Exogenous (HMDB: HMDB0033040)

Food

Food (HMDB: HMDB0033040)

Herb and spice

Herb

Welsh onion (FooDB: FOOD00241)

Vegetable

Onion-family vegetable

Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Endogenous

Plant

Plant (HMDB: HMDB0033040)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033040)

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	0.013 g/L	ALOGPS
logP	4.92	ALOGPS
logP	4.57	ChemAxon
logS	-4.2	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	66.94 m³·mol⁻¹	ChemAxon
Polarizability	26.43 Å³	ChemAxon
Number of Rings	0	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]+	151.615	31661259
DarkChem	[M-H]-	145.495	31661259
DeepCCS	[M+H]+	150.46	30932474
DeepCCS	[M-H]-	147.249	30932474
DeepCCS	[M-2H]-	184.514	30932474
DeepCCS	[M+Na]+	159.96	30932474
AllCCS	[M+H]+	150.5	32859911
AllCCS	[M+H-H2O]+	147.3	32859911
AllCCS	[M+NH4]+	153.4	32859911
AllCCS	[M+Na]+	154.2	32859911
AllCCS	[M-H]-	152.6	32859911
AllCCS	[M+Na-2H]-	154.7	32859911
AllCCS	[M+HCOO]-	157.0	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.	6.26 minutes	32390414
Predicted by Siyang on May 30, 2022	21.3221 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.4 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	39.4 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2536.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	695.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	240.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	441.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	228.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	802.2 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	814.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	88.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1565.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	647.6 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	1632.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	537.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	419.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	493.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	586.3 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	15.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Propyl 1-(propylthio)propyl disulfide	CCCSSC(CC)SCCC	2001.4	Standard polar	33892256
Propyl 1-(propylthio)propyl disulfide	CCCSSC(CC)SCCC	1519.8	Standard non polar	33892256
Propyl 1-(propylthio)propyl disulfide	CCCSSC(CC)SCCC	1580.4	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 - Propyl 1-(propylthio)propyl disulfide GC-MS (Non-derivatized) - 70eV, Positive	splash10-00mp-8900000000-db399e51b9c0bfc32951	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Propyl 1-(propylthio)propyl disulfide 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 - Propyl 1-(propylthio)propyl disulfide 10V, Positive-QTOF	splash10-004i-9820000000-817d0eba17c84f342e31	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propyl 1-(propylthio)propyl disulfide 20V, Positive-QTOF	splash10-056u-9700000000-00420184951535b77edf	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propyl 1-(propylthio)propyl disulfide 40V, Positive-QTOF	splash10-002f-9200000000-ef7ffa35b681125e7b2c	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propyl 1-(propylthio)propyl disulfide 10V, Negative-QTOF	splash10-00gi-4940000000-2233d9c6320facd020ba	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propyl 1-(propylthio)propyl disulfide 20V, Negative-QTOF	splash10-004i-9600000000-2ba2a1fcba5f4c3de7d1	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propyl 1-(propylthio)propyl disulfide 40V, Negative-QTOF	splash10-0563-9300000000-c548fdfd2fdca757ce15	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propyl 1-(propylthio)propyl disulfide 10V, Negative-QTOF	splash10-00di-9220000000-7b3b740e9b78f3e025df	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propyl 1-(propylthio)propyl disulfide 20V, Negative-QTOF	splash10-004i-9000000000-4394a6343ce9bec9c55a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propyl 1-(propylthio)propyl disulfide 40V, Negative-QTOF	splash10-056r-9100000000-d831f4041c3cbf919559	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propyl 1-(propylthio)propyl disulfide 10V, Positive-QTOF	splash10-057i-4900000000-fec92fbe9995ebba6b77	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propyl 1-(propylthio)propyl disulfide 20V, Positive-QTOF	splash10-004i-9000000000-9d9c6c67380bff0f5517	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propyl 1-(propylthio)propyl disulfide 40V, Positive-QTOF	splash10-004i-9000000000-ce6f7d57588085d7f5cc	2021-09-22	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

FDB011033

KNApSAcK ID

C00056775

Chemspider ID

460905

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

528859

PDB ID

Not Available

ChEBI ID

174149

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1631361

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 Propyl 1-(propylthio)propyl disulfide (HMDB0033040)

MOL for HMDB0033040 (Propyl 1-(propylthio)propyl disulfide)

3D MOL for HMDB0033040 (Propyl 1-(propylthio)propyl disulfide)

3D SDF for HMDB0033040 (Propyl 1-(propylthio)propyl disulfide)

3D-SDF for HMDB0033040 (Propyl 1-(propylthio)propyl disulfide)

PDB for HMDB0033040 (Propyl 1-(propylthio)propyl disulfide)

3D PDB for HMDB0033040 (Propyl 1-(propylthio)propyl disulfide)

SMILES for HMDB0033040 (Propyl 1-(propylthio)propyl disulfide)

INCHI for HMDB0033040 (Propyl 1-(propylthio)propyl disulfide)

Structure for HMDB0033040 (Propyl 1-(propylthio)propyl disulfide)

3D Structure for HMDB0033040 (Propyl 1-(propylthio)propyl disulfide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra