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Showing metabocard for Propyl 1-(propylthio)propyl disulfide (HMDB0033040)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:53:24 UTC
Update Date2022-03-07 02:53:34 UTC
HMDB IDHMDB0033040
Secondary Accession Numbers
  • HMDB33040
Metabolite Identification
Common NamePropyl 1-(propylthio)propyl disulfide
DescriptionPropyl 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
Data?1563862343
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

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


  Mrv0541 05061306522D          

 12 11  0  0  0  0            999 V2000
   -3.0789   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    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  9  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 12 11  1  0  0  0  0
M  END
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3D MOL for HMDB0033040 (Propyl 1-(propylthio)propyl disulfide)

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


  Mrv0541 05061306522D          

 12 11  0  0  0  0            999 V2000
   -3.0789   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    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  9  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 12 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033040

> <DATABASE_NAME>
hmdb

> <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

> <FORMULA>
C9H20S3

> <MOLECULAR_WEIGHT>
224.45

> <EXACT_MASS>
224.07271271

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
26.426643207841124

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(propyldisulfanyl)-1-(propylsulfanyl)propane

> <ALOGPS_LOGP>
4.92

> <JCHEM_LOGP>
4.568188353666666

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
66.9425

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(propyldisulfanyl)-1-(propylsulfanyl)propane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

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

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

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

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

CCCSSC(CC)SCCC
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INCHI for HMDB0033040 (Propyl 1-(propylthio)propyl disulfide)

InChI=1S/C9H20S3/c1-4-7-10-9(6-3)12-11-8-5-2/h9H,4-8H2,1-3H3
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Synonyms
ValueSource
Propyl 1-(propylthio)propyl disulphideGenerator
6-Ethyl-4,5,7-trithiadecaneHMDB
1-(Propyldisulphanyl)-1-(propylsulphanyl)propaneGenerator
Chemical FormulaC9H20S3
Average Molecular Weight224.45
Monoisotopic Molecular Weight224.07271271
IUPAC Name1-(propyldisulfanyl)-1-(propylsulfanyl)propane
Traditional Name1-(propyldisulfanyl)-1-(propylsulfanyl)propane
CAS Registry Number126876-27-5
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 KeyNPIXBDUKSDQMKL-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.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassOrganic disulfides
Sub ClassDialkyldisulfides
Direct ParentDialkyldisulfides
Alternative Parents
Substituents
  • Dialkyldisulfide
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.013 g/LALOGPS
logP4.92ALOGPS
logP4.57ChemAxon
logS-4.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity66.94 m³·mol⁻¹ChemAxon
Polarizability26.43 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+151.61531661259
DarkChem[M-H]-145.49531661259
DeepCCS[M+H]+150.4630932474
DeepCCS[M-H]-147.24930932474
DeepCCS[M-2H]-184.51430932474
DeepCCS[M+Na]+159.9630932474
AllCCS[M+H]+150.532859911
AllCCS[M+H-H2O]+147.332859911
AllCCS[M+NH4]+153.432859911
AllCCS[M+Na]+154.232859911
AllCCS[M-H]-152.632859911
AllCCS[M+Na-2H]-154.732859911
AllCCS[M+HCOO]-157.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Propyl 1-(propylthio)propyl disulfideCCCSSC(CC)SCCC2001.4Standard polar33892256
Propyl 1-(propylthio)propyl disulfideCCCSSC(CC)SCCC1519.8Standard non polar33892256
Propyl 1-(propylthio)propyl disulfideCCCSSC(CC)SCCC1580.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Propyl 1-(propylthio)propyl disulfide GC-MS (Non-derivatized) - 70eV, Positivesplash10-00mp-8900000000-db399e51b9c0bfc329512017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Propyl 1-(propylthio)propyl disulfide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl 1-(propylthio)propyl disulfide 10V, Positive-QTOFsplash10-004i-9820000000-817d0eba17c84f342e312016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl 1-(propylthio)propyl disulfide 20V, Positive-QTOFsplash10-056u-9700000000-00420184951535b77edf2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl 1-(propylthio)propyl disulfide 40V, Positive-QTOFsplash10-002f-9200000000-ef7ffa35b681125e7b2c2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl 1-(propylthio)propyl disulfide 10V, Negative-QTOFsplash10-00gi-4940000000-2233d9c6320facd020ba2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl 1-(propylthio)propyl disulfide 20V, Negative-QTOFsplash10-004i-9600000000-2ba2a1fcba5f4c3de7d12016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl 1-(propylthio)propyl disulfide 40V, Negative-QTOFsplash10-0563-9300000000-c548fdfd2fdca757ce152016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl 1-(propylthio)propyl disulfide 10V, Negative-QTOFsplash10-00di-9220000000-7b3b740e9b78f3e025df2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl 1-(propylthio)propyl disulfide 20V, Negative-QTOFsplash10-004i-9000000000-4394a6343ce9bec9c55a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl 1-(propylthio)propyl disulfide 40V, Negative-QTOFsplash10-056r-9100000000-d831f4041c3cbf9195592021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl 1-(propylthio)propyl disulfide 10V, Positive-QTOFsplash10-057i-4900000000-fec92fbe9995ebba6b772021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl 1-(propylthio)propyl disulfide 20V, Positive-QTOFsplash10-004i-9000000000-9d9c6c67380bff0f55172021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl 1-(propylthio)propyl disulfide 40V, Positive-QTOFsplash10-004i-9000000000-ce6f7d57588085d7f5cc2021-09-22Wishart LabView Spectrum
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 IDFDB011033
KNApSAcK IDC00056775
Chemspider ID460905
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound528859
PDB IDNot Available
ChEBI ID174149
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1631361
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.. .