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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:53:35 UTC

Update Date

2022-03-07 02:53:35 UTC

HMDB ID

HMDB0033073

Secondary Accession Numbers

HMDB33073

Metabolite Identification

Common Name

1-Propenyl 1-(propylsulfinyl)propyl disulfide

Description

1-Propenyl 1-(propylsulfinyl)propyl disulfide belongs to the class of organic compounds known as sulfoxides. Sulfoxides are compounds containing a sulfoxide functional group, with the structure RS(=O)R' (R,R' not H). 1-Propenyl 1-(propylsulfinyl)propyl disulfide has been detected, but not quantified in, several different foods, such as red onion, green onion, onion-family vegetables, garden onions (Allium cepa), and garden onion (var.). This could make 1-propenyl 1-(propylsulfinyl)propyl disulfide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-Propenyl 1-(propylsulfinyl)propyl disulfide.

Structure

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

HMDB0033073
     RDKit          3D
1-Propenyl 1-(propylsulfinyl)propyl disulfide
 31 30  0  0  0  0  0  0  0  0999 V2000
    4.9201   -0.9609    1.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9421   -0.6374    0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2134    0.2492   -0.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1066    0.7008   -1.9720 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4177    1.6160   -1.0587 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2228    0.3014   -0.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2686   -0.2043   -2.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9283    0.8717   -2.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0678    0.9400    0.2957 S   0  0  0  0  0  4  0  0  0  0  0  0
   -0.4407    1.4303    1.6123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3283   -0.2573    0.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3529    0.4555    1.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4611   -0.4470    2.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6196   -1.9293    1.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9191   -0.1757    2.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9216   -1.0394    0.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9769   -1.1375    0.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1753    0.7416   -0.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7087   -0.5772   -0.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6149   -0.5653   -2.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9331   -1.0695   -1.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4198    1.0284   -3.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9602    1.8538   -2.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0040    0.6075   -3.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9525   -1.1561    1.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8983   -0.5960   -0.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7301    1.3526    1.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8057    0.7984    2.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1253   -1.5175    1.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7128   -0.2400    3.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3695   -0.3633    1.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  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  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  8 24  1  0
 11 25  1  0
 11 26  1  0
 12 27  1  0
 12 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  1  0
M  END

HMDB0033073
     RDKit          3D
1-Propenyl 1-(propylsulfinyl)propyl disulfide
 31 30  0  0  0  0  0  0  0  0999 V2000
    4.9201   -0.9609    1.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9421   -0.6374    0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2134    0.2492   -0.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1066    0.7008   -1.9720 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4177    1.6160   -1.0587 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2228    0.3014   -0.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2686   -0.2043   -2.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9283    0.8717   -2.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0678    0.9400    0.2957 S   0  0  0  0  0  4  0  0  0  0  0  0
   -0.4407    1.4303    1.6123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3283   -0.2573    0.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3529    0.4555    1.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4611   -0.4470    2.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6196   -1.9293    1.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9191   -0.1757    2.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9216   -1.0394    0.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9769   -1.1375    0.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1753    0.7416   -0.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7087   -0.5772   -0.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6149   -0.5653   -2.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9331   -1.0695   -1.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4198    1.0284   -3.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9602    1.8538   -2.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0040    0.6075   -3.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9525   -1.1561    1.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8983   -0.5960   -0.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7301    1.3526    1.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8057    0.7984    2.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1253   -1.5175    1.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7128   -0.2400    3.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3695   -0.3633    1.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  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  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  8 24  1  0
 11 25  1  0
 11 26  1  0
 12 27  1  0
 12 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  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       8.566  -0.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.437  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.564  -3.644   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.232  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.104  -0.564   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.897  -2.874   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.898  -0.564   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.897  -1.334   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.564   0.976   0.000  0.00  0.00           O+0
HETATM   11  S   UNK     0       4.565  -1.334   0.000  0.00  0.00           S+0
HETATM   12  S   UNK     0       3.231  -0.564   0.000  0.00  0.00           S+0
HETATM   13  S   UNK     0       0.564  -0.564   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   11                                                       
CONECT    8    5   13                                                       
CONECT    9    6   12   13                                                  
CONECT   10   13                                                            
CONECT   11    7   12                                                       
CONECT   12    9   11                                                       
CONECT   13    8    9   10                                                  
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

COMPND    HMDB0033073
HETATM    1  C1  UNL     1       4.920  -0.961   1.371  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.942  -0.637   0.294  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.213   0.249  -0.647  1.00  0.00           C  
HETATM    4  S1  UNL     1       3.107   0.701  -1.972  1.00  0.00           S  
HETATM    5  S2  UNL     1       1.418   1.616  -1.059  1.00  0.00           S  
HETATM    6  C4  UNL     1       0.223   0.301  -0.733  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.269  -0.204  -2.084  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.928   0.872  -2.880  1.00  0.00           C  
HETATM    9  S3  UNL     1      -1.068   0.940   0.296  1.00  0.00           S  
HETATM   10  O1  UNL     1      -0.441   1.430   1.612  1.00  0.00           O  
HETATM   11  C7  UNL     1      -2.328  -0.257   0.704  1.00  0.00           C  
HETATM   12  C8  UNL     1      -3.353   0.456   1.595  1.00  0.00           C  
HETATM   13  C9  UNL     1      -4.461  -0.447   2.010  1.00  0.00           C  
HETATM   14  H1  UNL     1       4.620  -1.929   1.836  1.00  0.00           H  
HETATM   15  H2  UNL     1       4.919  -0.176   2.172  1.00  0.00           H  
HETATM   16  H3  UNL     1       5.922  -1.039   0.926  1.00  0.00           H  
HETATM   17  H4  UNL     1       2.977  -1.138   0.273  1.00  0.00           H  
HETATM   18  H5  UNL     1       5.175   0.742  -0.620  1.00  0.00           H  
HETATM   19  H6  UNL     1       0.709  -0.577  -0.217  1.00  0.00           H  
HETATM   20  H7  UNL     1       0.615  -0.565  -2.689  1.00  0.00           H  
HETATM   21  H8  UNL     1      -0.933  -1.069  -1.943  1.00  0.00           H  
HETATM   22  H9  UNL     1      -0.420   1.028  -3.847  1.00  0.00           H  
HETATM   23  H10 UNL     1      -0.960   1.854  -2.363  1.00  0.00           H  
HETATM   24  H11 UNL     1      -2.004   0.608  -3.061  1.00  0.00           H  
HETATM   25  H12 UNL     1      -1.952  -1.156   1.201  1.00  0.00           H  
HETATM   26  H13 UNL     1      -2.898  -0.596  -0.186  1.00  0.00           H  
HETATM   27  H14 UNL     1      -3.730   1.353   1.045  1.00  0.00           H  
HETATM   28  H15 UNL     1      -2.806   0.798   2.511  1.00  0.00           H  
HETATM   29  H16 UNL     1      -4.125  -1.518   1.989  1.00  0.00           H  
HETATM   30  H17 UNL     1      -4.713  -0.240   3.074  1.00  0.00           H  
HETATM   31  H18 UNL     1      -5.370  -0.363   1.390  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    3   17
CONECT    3    4   18
CONECT    4    5
CONECT    5    6
CONECT    6    7    9   19
CONECT    7    8   20   21
CONECT    8   22   23   24
CONECT    9   10   10   11
CONECT   11   12   25   26
CONECT   12   13   27   28
CONECT   13   29   30   31
END

HMDB0033073
     RDKit          3D
1-Propenyl 1-(propylsulfinyl)propyl disulfide
 31 30  0  0  0  0  0  0  0  0999 V2000
    4.9201   -0.9609    1.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9421   -0.6374    0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2134    0.2492   -0.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1066    0.7008   -1.9720 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4177    1.6160   -1.0587 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2228    0.3014   -0.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2686   -0.2043   -2.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9283    0.8717   -2.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0678    0.9400    0.2957 S   0  0  0  0  0  4  0  0  0  0  0  0
   -0.4407    1.4303    1.6123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3283   -0.2573    0.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3529    0.4555    1.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4611   -0.4470    2.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6196   -1.9293    1.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9191   -0.1757    2.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9216   -1.0394    0.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9769   -1.1375    0.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1753    0.7416   -0.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7087   -0.5772   -0.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6149   -0.5653   -2.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9331   -1.0695   -1.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4198    1.0284   -3.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9602    1.8538   -2.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0040    0.6075   -3.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9525   -1.1561    1.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8983   -0.5960   -0.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7301    1.3526    1.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8057    0.7984    2.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1253   -1.5175    1.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7128   -0.2400    3.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3695   -0.3633    1.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  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  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  8 24  1  0
 11 25  1  0
 11 26  1  0
 12 27  1  0
 12 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Propenyl 1-(propylsulphinyl)propyl disulphide	Generator
(1E)-1-{[1-(propane-1-sulphinyl)propyl]disulphanyl}prop-1-ene	HMDB

Chemical Formula

C₉H₁₈OS₃

Average Molecular Weight

238.434

Monoisotopic Molecular Weight

238.051977268

IUPAC Name

(1E)-1-{[1-(propane-1-sulfinyl)propyl]disulfanyl}prop-1-ene

Traditional Name

(1E)-1-{[1-(propane-1-sulfinyl)propyl]disulfanyl}prop-1-ene

CAS Registry Number

Not Available

SMILES

CCCS(=O)C(CC)SS\C=C\C

InChI Identifier

InChI=1S/C9H18OS3/c1-4-7-11-12-9(6-3)13(10)8-5-2/h4,7,9H,5-6,8H2,1-3H3/b7-4+

InChI Key

SNJBWARSGMEACP-QPJJXVBHSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sulfoxides. Sulfoxides are compounds containing a sulfoxide functional group, with the structure RS(=O)R' (R,R' not H).

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Sulfoxides

Sub Class

Not Available

Direct Parent

Sulfoxides

Alternative Parents

Substituents

Sulfoxide
Organic disulfide
Sulfenyl compound
Sulfinyl compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0033073)

Cellular substructure

Membrane (HMDB: HMDB0033073)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033073)

Source

Exogenous

Food

Food (HMDB: HMDB0033073)

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: HMDB0033073)

Not Available

Nutrient (HMDB: HMDB0033073)

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	0.72 g/L	ALOGPS
logP	3.25	ALOGPS
logP	2.67	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	68.65 m³·mol⁻¹	ChemAxon
Polarizability	25.9 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]+	154.729	31661259
DarkChem	[M-H]-	150.757	31661259
DeepCCS	[M+H]+	154.705	30932474
DeepCCS	[M-H]-	150.878	30932474
DeepCCS	[M-2H]-	188.246	30932474
DeepCCS	[M+Na]+	163.909	30932474
AllCCS	[M+H]+	154.1	32859911
AllCCS	[M+H-H2O]+	151.0	32859911
AllCCS	[M+NH4]+	157.0	32859911
AllCCS	[M+Na]+	157.8	32859911
AllCCS	[M-H]-	152.7	32859911
AllCCS	[M+Na-2H]-	154.5	32859911
AllCCS	[M+HCOO]-	156.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Propenyl 1-(propylsulfinyl)propyl disulfide	CCCS(=O)C(CC)SS\C=C\C	2309.4	Standard polar	33892256
1-Propenyl 1-(propylsulfinyl)propyl disulfide	CCCS(=O)C(CC)SS\C=C\C	1709.8	Standard non polar	33892256
1-Propenyl 1-(propylsulfinyl)propyl disulfide	CCCS(=O)C(CC)SS\C=C\C	1688.2	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 - 1-Propenyl 1-(propylsulfinyl)propyl disulfide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0007-9720000000-f7f3278ff546aee5c412	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Propenyl 1-(propylsulfinyl)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 - 1-Propenyl 1-(propylsulfinyl)propyl disulfide 10V, Positive-QTOF	splash10-0006-9530000000-c3d5e3d48fcb3d1449da	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Propenyl 1-(propylsulfinyl)propyl disulfide 20V, Positive-QTOF	splash10-0kfx-8900000000-3a8d4e784f2fd0775e56	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Propenyl 1-(propylsulfinyl)propyl disulfide 40V, Positive-QTOF	splash10-006x-9100000000-7ecabee05d77fd718d18	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Propenyl 1-(propylsulfinyl)propyl disulfide 10V, Negative-QTOF	splash10-000f-8980000000-fcb0cfa1e0641a51fbf4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Propenyl 1-(propylsulfinyl)propyl disulfide 20V, Negative-QTOF	splash10-006x-9700000000-8c38fe68d4621911633b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Propenyl 1-(propylsulfinyl)propyl disulfide 40V, Negative-QTOF	splash10-0f6w-9400000000-31364fa192343bfaec5b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Propenyl 1-(propylsulfinyl)propyl disulfide 10V, Negative-QTOF	splash10-0fmv-9620000000-d0e68ceea5feebf9b9f0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Propenyl 1-(propylsulfinyl)propyl disulfide 20V, Negative-QTOF	splash10-00di-9200000000-8535ae40b68ab8018092	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Propenyl 1-(propylsulfinyl)propyl disulfide 40V, Negative-QTOF	splash10-03k9-9000000000-5da24175171180acca8a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Propenyl 1-(propylsulfinyl)propyl disulfide 10V, Positive-QTOF	splash10-0g6s-2900000000-fdb21e56ae345635e3b3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Propenyl 1-(propylsulfinyl)propyl disulfide 20V, Positive-QTOF	splash10-00di-9300000000-bbe386c07f2a5f6cb175	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Propenyl 1-(propylsulfinyl)propyl disulfide 40V, Positive-QTOF	splash10-006x-9000000000-7face3cf51bff5d0294f	2021-09-24	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

FDB011067

KNApSAcK ID

Not Available

Chemspider ID

35013540

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

88076797

PDB ID

Not Available

ChEBI ID

174219

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 1-Propenyl 1-(propylsulfinyl)propyl disulfide (HMDB0033073)

MOL for HMDB0033073 (1-Propenyl 1-(propylsulfinyl)propyl disulfide)

3D MOL for HMDB0033073 (1-Propenyl 1-(propylsulfinyl)propyl disulfide)

3D SDF for HMDB0033073 (1-Propenyl 1-(propylsulfinyl)propyl disulfide)

3D-SDF for HMDB0033073 (1-Propenyl 1-(propylsulfinyl)propyl disulfide)

PDB for HMDB0033073 (1-Propenyl 1-(propylsulfinyl)propyl disulfide)

3D PDB for HMDB0033073 (1-Propenyl 1-(propylsulfinyl)propyl disulfide)

SMILES for HMDB0033073 (1-Propenyl 1-(propylsulfinyl)propyl disulfide)

INCHI for HMDB0033073 (1-Propenyl 1-(propylsulfinyl)propyl disulfide)

Structure for HMDB0033073 (1-Propenyl 1-(propylsulfinyl)propyl disulfide)

3D Structure for HMDB0033073 (1-Propenyl 1-(propylsulfinyl)propyl disulfide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra