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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:53:25 UTC

Update Date

2022-03-07 02:53:34 UTC

HMDB ID

HMDB0033041

Secondary Accession Numbers

HMDB33041

Metabolite Identification

Common Name

1-(1-Propenylthio)propyl propyl disulfide

Description

1-(1-Propenylthio)propyl 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. 1-(1-Propenylthio)propyl propyl disulfide has been detected, but not quantified in, several different foods, such as onion-family vegetables, red onion, garden onion (var.), garden onions (Allium cepa), and welsh onions (Allium fistulosum). This could make 1-(1-propenylthio)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-(1-Propenylthio)propyl propyl disulfide.

Structure

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

HMDB0033041
     RDKit          3D
1-(1-Propenylthio)propyl propyl disulfide
 30 29  0  0  0  0  0  0  0  0999 V2000
    5.1974    0.3204   -1.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8745    0.7202   -0.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958    0.7616    0.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0042    1.2420    1.3708 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9376   -0.2350    1.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6558   -0.6330   -0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2148   -1.8595   -0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6337    0.2425    2.0605 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6127    1.7621    0.9699 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7327    1.1437   -0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9048    0.3949    0.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7822   -0.0811   -0.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0431   -0.3668   -1.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869   -0.2804   -0.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8372    1.1797   -1.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0904    0.9954   -1.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3642    0.4902    1.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4342   -1.0537    1.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1625    0.1976   -0.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6185   -0.8110   -0.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2889   -1.5987   -0.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0789   -2.4465    0.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0379   -2.5237   -1.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1918    1.9664   -0.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1921    0.4308   -0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4293    1.0029    1.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5104   -0.5051    0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1487   -0.2505   -1.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4653    0.7699   -1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3782   -0.9753   -0.5134 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
  5  8  1  0
  8  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
  3 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  7 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 12 30  1  0
M  END

HMDB0033041
     RDKit          3D
1-(1-Propenylthio)propyl propyl disulfide
 30 29  0  0  0  0  0  0  0  0999 V2000
    5.1974    0.3204   -1.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8745    0.7202   -0.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958    0.7616    0.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0042    1.2420    1.3708 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9376   -0.2350    1.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6558   -0.6330   -0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2148   -1.8595   -0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6337    0.2425    2.0605 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6127    1.7621    0.9699 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7327    1.1437   -0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9048    0.3949    0.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7822   -0.0811   -0.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0431   -0.3668   -1.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869   -0.2804   -0.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8372    1.1797   -1.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0904    0.9954   -1.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3642    0.4902    1.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4342   -1.0537    1.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1625    0.1976   -0.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6185   -0.8110   -0.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2889   -1.5987   -0.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0789   -2.4465    0.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0379   -2.5237   -1.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1918    1.9664   -0.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1921    0.4308   -0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4293    1.0029    1.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5104   -0.5051    0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1487   -0.2505   -1.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4653    0.7699   -1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3782   -0.9753   -0.5134 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
  5  8  1  0
  8  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
  3 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  7 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 12 30  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      11.646   2.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.977   4.414   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.312   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.311   3.644   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.978   2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.311   2.104   0.000  0.00  0.00           C+0
HETATM   10  S   UNK     0       7.645   1.334   0.000  0.00  0.00           S+0
HETATM   11  S   UNK     0       3.644   2.104   0.000  0.00  0.00           S+0
HETATM   12  S   UNK     0       4.977   1.334   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    HMDB0033041
HETATM    1  C1  UNL     1       5.197   0.320  -1.128  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.875   0.720  -0.578  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.596   0.762   0.702  1.00  0.00           C  
HETATM    4  S1  UNL     1       2.004   1.242   1.371  1.00  0.00           S  
HETATM    5  C4  UNL     1       0.938  -0.235   1.290  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.656  -0.633  -0.137  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.215  -1.860  -0.125  1.00  0.00           C  
HETATM    8  S2  UNL     1      -0.634   0.243   2.061  1.00  0.00           S  
HETATM    9  S3  UNL     1      -1.613   1.762   0.970  1.00  0.00           S  
HETATM   10  C7  UNL     1      -2.733   1.144  -0.293  1.00  0.00           C  
HETATM   11  C8  UNL     1      -3.905   0.395   0.345  1.00  0.00           C  
HETATM   12  C9  UNL     1      -4.782  -0.081  -0.788  1.00  0.00           C  
HETATM   13  H1  UNL     1       5.043  -0.367  -1.989  1.00  0.00           H  
HETATM   14  H2  UNL     1       5.787  -0.280  -0.378  1.00  0.00           H  
HETATM   15  H3  UNL     1       5.837   1.180  -1.395  1.00  0.00           H  
HETATM   16  H4  UNL     1       3.090   0.995  -1.280  1.00  0.00           H  
HETATM   17  H5  UNL     1       4.364   0.490   1.425  1.00  0.00           H  
HETATM   18  H6  UNL     1       1.434  -1.054   1.855  1.00  0.00           H  
HETATM   19  H7  UNL     1       0.163   0.198  -0.657  1.00  0.00           H  
HETATM   20  H8  UNL     1       1.618  -0.811  -0.682  1.00  0.00           H  
HETATM   21  H9  UNL     1      -1.289  -1.599  -0.126  1.00  0.00           H  
HETATM   22  H10 UNL     1      -0.079  -2.446   0.836  1.00  0.00           H  
HETATM   23  H11 UNL     1      -0.038  -2.524  -1.004  1.00  0.00           H  
HETATM   24  H12 UNL     1      -3.192   1.966  -0.886  1.00  0.00           H  
HETATM   25  H13 UNL     1      -2.192   0.431  -0.934  1.00  0.00           H  
HETATM   26  H14 UNL     1      -4.429   1.003   1.080  1.00  0.00           H  
HETATM   27  H15 UNL     1      -3.510  -0.505   0.893  1.00  0.00           H  
HETATM   28  H16 UNL     1      -4.149  -0.250  -1.663  1.00  0.00           H  
HETATM   29  H17 UNL     1      -5.465   0.770  -1.048  1.00  0.00           H  
HETATM   30  H18 UNL     1      -5.378  -0.975  -0.513  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    3   16
CONECT    3    4   17
CONECT    4    5
CONECT    5    6    8   18
CONECT    6    7   19   20
CONECT    7   21   22   23
CONECT    8    9
CONECT    9   10
CONECT   10   11   24   25
CONECT   11   12   26   27
CONECT   12   28   29   30
END

HMDB0033041
     RDKit          3D
1-(1-Propenylthio)propyl propyl disulfide
 30 29  0  0  0  0  0  0  0  0999 V2000
    5.1974    0.3204   -1.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8745    0.7202   -0.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958    0.7616    0.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0042    1.2420    1.3708 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9376   -0.2350    1.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6558   -0.6330   -0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2148   -1.8595   -0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6337    0.2425    2.0605 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6127    1.7621    0.9699 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7327    1.1437   -0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9048    0.3949    0.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7822   -0.0811   -0.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0431   -0.3668   -1.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869   -0.2804   -0.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8372    1.1797   -1.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0904    0.9954   -1.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3642    0.4902    1.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4342   -1.0537    1.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1625    0.1976   -0.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6185   -0.8110   -0.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2889   -1.5987   -0.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0789   -2.4465    0.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0379   -2.5237   -1.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1918    1.9664   -0.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1921    0.4308   -0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4293    1.0029    1.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5104   -0.5051    0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1487   -0.2505   -1.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4653    0.7699   -1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3782   -0.9753   -0.5134 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
  5  8  1  0
  8  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
  3 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  7 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 12 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-(1-Propenylthio)propyl propyl disulphide	Generator
2-(4-Morpholyl)-2-oxo-N-(3-bromophenyl)-acetamide	HMDB
6-Ethyl-4,5,7-trithia-8-decene	HMDB
N-(3-Bromophenyl)-2-(4-morpholinyl)-2-oxoacetamide	HMDB
1-[(1E)-Prop-1-en-1-ylsulphanyl]-1-(propyldisulphanyl)propane	Generator

Chemical Formula

C₉H₁₈S₃

Average Molecular Weight

222.434

Monoisotopic Molecular Weight

222.057062646

IUPAC Name

1-[(1E)-prop-1-en-1-ylsulfanyl]-1-(propyldisulfanyl)propane

Traditional Name

1-[(1E)-prop-1-en-1-ylsulfanyl]-1-(propyldisulfanyl)propane

CAS Registry Number

143193-11-7

SMILES

CCCSSC(CC)S\C=C\C

InChI Identifier

InChI=1S/C9H18S3/c1-4-7-10-9(6-3)12-11-8-5-2/h4,7,9H,5-6,8H2,1-3H3/b7-4+

InChI Key

HWAMRUBZEUCVAJ-QPJJXVBHSA-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
Thioenolether
Sulfenyl compound
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: HMDB0033041)
Cell membrane (HMDB: HMDB0033041)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033041)

Source

Exogenous

Exogenous (HMDB: HMDB0033041)

Food

Food (HMDB: HMDB0033041)

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: HMDB0033041)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033041)

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	2.09 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.016 g/L	ALOGPS
logP	4.82	ALOGPS
logP	4.3	ChemAxon
logS	-4.1	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	67.23 m³·mol⁻¹	ChemAxon
Polarizability	25.34 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]+	151.308	31661259
DarkChem	[M-H]-	147.511	31661259
DeepCCS	[M+H]+	148.843	30932474
DeepCCS	[M-H]-	145.051	30932474
DeepCCS	[M-2H]-	182.898	30932474
DeepCCS	[M+Na]+	158.254	30932474
AllCCS	[M+H]+	149.6	32859911
AllCCS	[M+H-H2O]+	146.4	32859911
AllCCS	[M+NH4]+	152.6	32859911
AllCCS	[M+Na]+	153.4	32859911
AllCCS	[M-H]-	150.9	32859911
AllCCS	[M+Na-2H]-	152.9	32859911
AllCCS	[M+HCOO]-	155.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-(1-Propenylthio)propyl propyl disulfide	CCCSSC(CC)S\C=C\C	2038.2	Standard polar	33892256
1-(1-Propenylthio)propyl propyl disulfide	CCCSSC(CC)S\C=C\C	1513.6	Standard non polar	33892256
1-(1-Propenylthio)propyl propyl disulfide	CCCSSC(CC)S\C=C\C	1591.7	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-(1-Propenylthio)propyl propyl disulfide GC-MS (Non-derivatized) - 70eV, Positive	splash10-002f-9800000000-8ca6073b6812019af573	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(1-Propenylthio)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-(1-Propenylthio)propyl propyl disulfide 10V, Positive-QTOF	splash10-00fs-9820000000-3d8f0e52296059b8a78d	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(1-Propenylthio)propyl propyl disulfide 20V, Positive-QTOF	splash10-0adl-9700000000-d8ed3afd7bdb8f87992d	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(1-Propenylthio)propyl propyl disulfide 40V, Positive-QTOF	splash10-0096-9200000000-bb29d2f9526613072b84	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(1-Propenylthio)propyl propyl disulfide 10V, Negative-QTOF	splash10-00di-4940000000-8c033b5b02c845a7a234	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(1-Propenylthio)propyl propyl disulfide 20V, Negative-QTOF	splash10-00di-9600000000-bc09bab29c4a10402ca3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(1-Propenylthio)propyl propyl disulfide 40V, Negative-QTOF	splash10-05gr-9300000000-c9ae855673d3382e9fa8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(1-Propenylthio)propyl propyl disulfide 10V, Negative-QTOF	splash10-00di-9120000000-b55c5da4691b0aa33979	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(1-Propenylthio)propyl propyl disulfide 20V, Negative-QTOF	splash10-00di-9000000000-ae8b86a7283309a12b57	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(1-Propenylthio)propyl propyl disulfide 40V, Negative-QTOF	splash10-05fr-9100000000-07f7ada6622702acf31d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(1-Propenylthio)propyl propyl disulfide 10V, Positive-QTOF	splash10-004j-6900000000-3149c119b8097b5d917a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(1-Propenylthio)propyl propyl disulfide 20V, Positive-QTOF	splash10-004i-9000000000-11f2ecebe331f9b1f591	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(1-Propenylthio)propyl propyl disulfide 40V, Positive-QTOF	splash10-004l-9000000000-844dab97bd2316454473	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

FDB011034

KNApSAcK ID

C00057064

Chemspider ID

4509621

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5352790

PDB ID

Not Available

ChEBI ID

169897

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1833081

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-(1-Propenylthio)propyl propyl disulfide (HMDB0033041)

MOL for HMDB0033041 (1-(1-Propenylthio)propyl propyl disulfide)

3D MOL for HMDB0033041 (1-(1-Propenylthio)propyl propyl disulfide)

3D SDF for HMDB0033041 (1-(1-Propenylthio)propyl propyl disulfide)

3D-SDF for HMDB0033041 (1-(1-Propenylthio)propyl propyl disulfide)

PDB for HMDB0033041 (1-(1-Propenylthio)propyl propyl disulfide)

3D PDB for HMDB0033041 (1-(1-Propenylthio)propyl propyl disulfide)

SMILES for HMDB0033041 (1-(1-Propenylthio)propyl propyl disulfide)

INCHI for HMDB0033041 (1-(1-Propenylthio)propyl propyl disulfide)

Structure for HMDB0033041 (1-(1-Propenylthio)propyl propyl disulfide)

3D Structure for HMDB0033041 (1-(1-Propenylthio)propyl propyl disulfide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra