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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:30:31 UTC

Update Date

2022-03-07 02:54:53 UTC

HMDB ID

HMDB0036370

Secondary Accession Numbers

HMDB36370

Metabolite Identification

Common Name

1-(2-Propenylsulfinyl)propyl propyl disulfide

Description

1-(2-Propenylsulfinyl)propyl 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-(2-Propenylsulfinyl)propyl propyl disulfide has been detected, but not quantified in, several different foods, such as garden onion (var.), onion-family vegetables, welsh onions (Allium fistulosum), garden onions (Allium cepa), and green onion. This could make 1-(2-propenylsulfinyl)propyl propyl disulfide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-(2-Propenylsulfinyl)propyl propyl disulfide.

Structure

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

HMDB0036370
     RDKit          3D
1-(2-Propenylsulfinyl)propyl propyl disulfide
 31 30  0  0  0  0  0  0  0  0999 V2000
    5.3804    0.4737   -0.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1679    0.2327   -0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3991   -0.9485   -0.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8610   -0.5061   -1.4373 S   0  0  0  0  0  4  0  0  0  0  0  0
    2.1434    0.3115   -2.6863 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8940    0.4633   -0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6434   -0.3785    0.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0920    0.3135    2.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6411    1.0213   -0.9949 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1853    1.1171    0.4200 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1031   -0.4465    0.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8624   -0.6185   -0.8058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8398    0.5582   -0.9142 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9254   -0.1457   -1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9440    1.3722   -0.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7225    0.9072    0.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1969   -1.5608    0.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9855   -1.6221   -1.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4750    1.3976    0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0206   -1.2816    0.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6034   -0.8457    1.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0365   -0.1751    2.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5971    0.2526    2.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1930    1.4004    1.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7943   -0.3609    1.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4407   -1.3092    0.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1296   -0.5740   -1.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4007   -1.5964   -0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5629    1.1585   -1.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8873    0.1784   -0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7908    1.2111   -0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  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
 12 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 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

HMDB0036370
     RDKit          3D
1-(2-Propenylsulfinyl)propyl propyl disulfide
 31 30  0  0  0  0  0  0  0  0999 V2000
    5.3804    0.4737   -0.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1679    0.2327   -0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3991   -0.9485   -0.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8610   -0.5061   -1.4373 S   0  0  0  0  0  4  0  0  0  0  0  0
    2.1434    0.3115   -2.6863 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8940    0.4633   -0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6434   -0.3785    0.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0920    0.3135    2.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6411    1.0213   -0.9949 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1853    1.1171    0.4200 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1031   -0.4465    0.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8624   -0.6185   -0.8058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8398    0.5582   -0.9142 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9254   -0.1457   -1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9440    1.3722   -0.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7225    0.9072    0.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1969   -1.5608    0.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9855   -1.6221   -1.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4750    1.3976    0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0206   -1.2816    0.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6034   -0.8457    1.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0365   -0.1751    2.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5971    0.2526    2.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1930    1.4004    1.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7943   -0.3609    1.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4407   -1.3092    0.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1296   -0.5740   -1.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4007   -1.5964   -0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5629    1.1585   -1.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8873    0.1784   -0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7908    1.2111   -0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  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
 12 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 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       1.953   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.956   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.955   5.747   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.622   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.621   4.977   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       9.955   1.127   0.000  0.00  0.00           O+0
HETATM   11  S   UNK     0       5.954   3.437   0.000  0.00  0.00           S+0
HETATM   12  S   UNK     0       7.287   2.667   0.000  0.00  0.00           S+0
HETATM   13  S   UNK     0       9.955   2.667   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    HMDB0036370
HETATM    1  C1  UNL     1       5.380   0.474  -0.619  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.168   0.233  -0.172  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.399  -0.949  -0.608  1.00  0.00           C  
HETATM    4  S1  UNL     1       1.861  -0.506  -1.437  1.00  0.00           S  
HETATM    5  O1  UNL     1       2.143   0.312  -2.686  1.00  0.00           O  
HETATM    6  C4  UNL     1       0.894   0.463  -0.247  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.643  -0.379   0.967  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.092   0.313   2.070  1.00  0.00           C  
HETATM    9  S2  UNL     1      -0.641   1.021  -0.995  1.00  0.00           S  
HETATM   10  S3  UNL     1      -2.185   1.117   0.420  1.00  0.00           S  
HETATM   11  C7  UNL     1      -3.103  -0.447   0.475  1.00  0.00           C  
HETATM   12  C8  UNL     1      -3.862  -0.618  -0.806  1.00  0.00           C  
HETATM   13  C9  UNL     1      -4.840   0.558  -0.914  1.00  0.00           C  
HETATM   14  H1  UNL     1       5.925  -0.146  -1.328  1.00  0.00           H  
HETATM   15  H2  UNL     1       5.944   1.372  -0.278  1.00  0.00           H  
HETATM   16  H3  UNL     1       3.723   0.907   0.537  1.00  0.00           H  
HETATM   17  H4  UNL     1       3.197  -1.561   0.292  1.00  0.00           H  
HETATM   18  H5  UNL     1       3.986  -1.622  -1.280  1.00  0.00           H  
HETATM   19  H6  UNL     1       1.475   1.398   0.012  1.00  0.00           H  
HETATM   20  H7  UNL     1       0.021  -1.282   0.691  1.00  0.00           H  
HETATM   21  H8  UNL     1       1.603  -0.846   1.339  1.00  0.00           H  
HETATM   22  H9  UNL     1      -1.036  -0.175   2.338  1.00  0.00           H  
HETATM   23  H10 UNL     1       0.597   0.253   2.989  1.00  0.00           H  
HETATM   24  H11 UNL     1      -0.193   1.400   1.837  1.00  0.00           H  
HETATM   25  H12 UNL     1      -3.794  -0.361   1.366  1.00  0.00           H  
HETATM   26  H13 UNL     1      -2.441  -1.309   0.712  1.00  0.00           H  
HETATM   27  H14 UNL     1      -3.130  -0.574  -1.646  1.00  0.00           H  
HETATM   28  H15 UNL     1      -4.401  -1.596  -0.824  1.00  0.00           H  
HETATM   29  H16 UNL     1      -4.563   1.158  -1.793  1.00  0.00           H  
HETATM   30  H17 UNL     1      -5.887   0.178  -0.950  1.00  0.00           H  
HETATM   31  H18 UNL     1      -4.791   1.211  -0.018  1.00  0.00           H  
CONECT    1    2    2   14   15
CONECT    2    3   16
CONECT    3    4   17   18
CONECT    4    5    5    6
CONECT    6    7    9   19
CONECT    7    8   20   21
CONECT    8   22   23   24
CONECT    9   10
CONECT   10   11
CONECT   11   12   25   26
CONECT   12   13   27   28
CONECT   13   29   30   31
END

HMDB0036370
     RDKit          3D
1-(2-Propenylsulfinyl)propyl propyl disulfide
 31 30  0  0  0  0  0  0  0  0999 V2000
    5.3804    0.4737   -0.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1679    0.2327   -0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3991   -0.9485   -0.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8610   -0.5061   -1.4373 S   0  0  0  0  0  4  0  0  0  0  0  0
    2.1434    0.3115   -2.6863 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8940    0.4633   -0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6434   -0.3785    0.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0920    0.3135    2.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6411    1.0213   -0.9949 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1853    1.1171    0.4200 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1031   -0.4465    0.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8624   -0.6185   -0.8058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8398    0.5582   -0.9142 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9254   -0.1457   -1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9440    1.3722   -0.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7225    0.9072    0.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1969   -1.5608    0.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9855   -1.6221   -1.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4750    1.3976    0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0206   -1.2816    0.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6034   -0.8457    1.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0365   -0.1751    2.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5971    0.2526    2.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1930    1.4004    1.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7943   -0.3609    1.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4407   -1.3092    0.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1296   -0.5740   -1.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4007   -1.5964   -0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5629    1.1585   -1.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8873    0.1784   -0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7908    1.2111   -0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  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
 12 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 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-(2-Propenylsulphinyl)propyl propyl disulphide	Generator
1-(Prop-2-ene-1-sulphinyl)-1-(propyldisulphanyl)propane	HMDB

Chemical Formula

C₉H₁₈OS₃

Average Molecular Weight

238.434

Monoisotopic Molecular Weight

238.051977268

IUPAC Name

1-(prop-2-ene-1-sulfinyl)-1-(propyldisulfanyl)propane

Traditional Name

1-(prop-2-ene-1-sulfinyl)-1-(propyldisulfanyl)propane

CAS Registry Number

Not Available

SMILES

CCCSSC(CC)S(=O)CC=C

InChI Identifier

InChI=1S/C9H18OS3/c1-4-7-11-12-9(6-3)13(10)8-5-2/h5,9H,2,4,6-8H2,1,3H3

InChI Key

RXTXDUPUPZPPTO-UHFFFAOYSA-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

Allyl sulfur compound
Dialkyldisulfide
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

Cellular substructure

Membrane (HMDB: HMDB0036370)
Cell membrane (HMDB: HMDB0036370)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036370)

Source

Exogenous

Exogenous (HMDB: HMDB0036370)

Food

Food (HMDB: HMDB0036370)

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: HMDB0036370)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0036370)

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	1.43 g/L	ALOGPS
logP	3.06	ALOGPS
logP	2.63	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	18.4	ChemAxon
pKa (Strongest Basic)	-6.8	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	8	ChemAxon
Refractivity	68.41 m³·mol⁻¹	ChemAxon
Polarizability	26.4 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]+	154.204	31661259
DarkChem	[M-H]-	149.649	31661259
DeepCCS	[M+H]+	152.789	30932474
DeepCCS	[M-H]-	149.073	30932474
DeepCCS	[M-2H]-	186.822	30932474
DeepCCS	[M+Na]+	162.17	30932474
AllCCS	[M+H]+	153.3	32859911
AllCCS	[M+H-H2O]+	150.2	32859911
AllCCS	[M+NH4]+	156.2	32859911
AllCCS	[M+Na]+	157.0	32859911
AllCCS	[M-H]-	152.1	32859911
AllCCS	[M+Na-2H]-	153.8	32859911
AllCCS	[M+HCOO]-	155.8	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.	5.34 minutes	32390414
Predicted by Siyang on May 30, 2022	14.7 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.14 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	26.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2009.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	327.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	140.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	193.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	92.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	416.2 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	438.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	77.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1001.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	406.4 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	1136.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	300.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	300.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	334.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	342.1 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	11.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-(2-Propenylsulfinyl)propyl propyl disulfide	CCCSSC(CC)S(=O)CC=C	2346.1	Standard polar	33892256
1-(2-Propenylsulfinyl)propyl propyl disulfide	CCCSSC(CC)S(=O)CC=C	1698.4	Standard non polar	33892256
1-(2-Propenylsulfinyl)propyl propyl disulfide	CCCSSC(CC)S(=O)CC=C	1652.4	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 - 1-(2-Propenylsulfinyl)propyl propyl disulfide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9610000000-bf0e02ecc9d341801856	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(2-Propenylsulfinyl)propyl 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-(2-Propenylsulfinyl)propyl propyl disulfide 10V, Positive-QTOF	splash10-000m-9630000000-7463f708ed063b362d8d	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Propenylsulfinyl)propyl propyl disulfide 20V, Positive-QTOF	splash10-0a6u-9700000000-8d997c6e238cf3436b6c	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Propenylsulfinyl)propyl propyl disulfide 40V, Positive-QTOF	splash10-002f-9100000000-1afce891bc6f3d9e6c8d	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Propenylsulfinyl)propyl propyl disulfide 10V, Negative-QTOF	splash10-000i-7950000000-694c1c66cb1c9dca7720	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Propenylsulfinyl)propyl propyl disulfide 20V, Negative-QTOF	splash10-009b-9600000000-f5bbf31a45b7f5262d01	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Propenylsulfinyl)propyl propyl disulfide 40V, Negative-QTOF	splash10-000b-9400000000-fe24a3e348e676e75e07	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Propenylsulfinyl)propyl propyl disulfide 10V, Positive-QTOF	splash10-0btl-3900000000-28e27fa6d480810bfdc6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Propenylsulfinyl)propyl propyl disulfide 20V, Positive-QTOF	splash10-002f-9100000000-175d7d69596106b3b6d6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Propenylsulfinyl)propyl propyl disulfide 40V, Positive-QTOF	splash10-0006-9000000000-64effd6cc9844f47bca7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Propenylsulfinyl)propyl propyl disulfide 10V, Negative-QTOF	splash10-00ds-9330000000-aec16c6e467c687435bc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Propenylsulfinyl)propyl propyl disulfide 20V, Negative-QTOF	splash10-00dr-9100000000-567dce921e582c4398eb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Propenylsulfinyl)propyl propyl disulfide 40V, Negative-QTOF	splash10-022j-9000000000-2e255082e1160faacad9	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

FDB015248

KNApSAcK ID

Not Available

Chemspider ID

35014127

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751976

PDB ID

Not Available

ChEBI ID

174223

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-(2-Propenylsulfinyl)propyl propyl disulfide (HMDB0036370)

MOL for HMDB0036370 (1-(2-Propenylsulfinyl)propyl propyl disulfide)

3D MOL for HMDB0036370 (1-(2-Propenylsulfinyl)propyl propyl disulfide)

3D SDF for HMDB0036370 (1-(2-Propenylsulfinyl)propyl propyl disulfide)

3D-SDF for HMDB0036370 (1-(2-Propenylsulfinyl)propyl propyl disulfide)

PDB for HMDB0036370 (1-(2-Propenylsulfinyl)propyl propyl disulfide)

3D PDB for HMDB0036370 (1-(2-Propenylsulfinyl)propyl propyl disulfide)

SMILES for HMDB0036370 (1-(2-Propenylsulfinyl)propyl propyl disulfide)

INCHI for HMDB0036370 (1-(2-Propenylsulfinyl)propyl propyl disulfide)

Structure for HMDB0036370 (1-(2-Propenylsulfinyl)propyl propyl disulfide)

3D Structure for HMDB0036370 (1-(2-Propenylsulfinyl)propyl propyl disulfide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra