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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:53:34 UTC

Update Date

2022-03-07 02:53:35 UTC

HMDB ID

HMDB0033072

Secondary Accession Numbers

HMDB33072

Metabolite Identification

Common Name

(E)-1-Propenyl 1-(propylthio)propyl disulfide

Description

(E)-1-Propenyl 1-(propylthio)propyl disulfide belongs to the class of organic compounds known as organic disulfides. These are organosulfur compounds with the general formula RSSR' (R,R' = alkyl, aryl) (E)-1-Propenyl 1-(propylthio)propyl disulfide has been detected, but not quantified in, several different foods, such as welsh onions (Allium fistulosum), garden onion (var.), red onion, garden onions (Allium cepa), and green onion. This could make (e)-1-propenyl 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 (E)-1-Propenyl 1-(propylthio)propyl disulfide.

Structure

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

HMDB0033072
     RDKit          3D
(E)-1-Propenyl 1-(propylthio)propyl disulfide
 30 29  0  0  0  0  0  0  0  0999 V2000
    5.5784    1.7093   -0.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1137    2.0278   -0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2393    1.2335    0.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5086    1.7149    0.4560 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3828    0.4560    1.7503 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2480   -0.9903    0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8306   -1.9362    0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1716   -3.1097   -0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3720   -0.5899   -0.4622 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8742    0.1553    0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8577    0.5159   -0.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0742    1.1237   -0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8689    1.3728   -1.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1543    2.5814    0.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7623    0.8751    0.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7948    2.9253   -0.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5807    0.3228    0.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8847   -1.5430    1.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4500   -2.3146    1.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4535   -1.4247   -0.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1155   -3.9809    0.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8491   -2.8519   -0.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7575   -3.4222   -1.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3881   -0.5361    0.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5509    1.0602    0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1581   -0.4091   -1.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4314    1.2587   -1.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9250    1.2218   -0.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7793    2.0997    0.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3698    0.4545    0.6681 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  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
  6 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  8 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

HMDB0033072
     RDKit          3D
(E)-1-Propenyl 1-(propylthio)propyl disulfide
 30 29  0  0  0  0  0  0  0  0999 V2000
    5.5784    1.7093   -0.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1137    2.0278   -0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2393    1.2335    0.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5086    1.7149    0.4560 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3828    0.4560    1.7503 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2480   -0.9903    0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8306   -1.9362    0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1716   -3.1097   -0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3720   -0.5899   -0.4622 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8742    0.1553    0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8577    0.5159   -0.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0742    1.1237   -0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8689    1.3728   -1.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1543    2.5814    0.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7623    0.8751    0.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7948    2.9253   -0.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5807    0.3228    0.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8847   -1.5430    1.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4500   -2.3146    1.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4535   -1.4247   -0.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1155   -3.9809    0.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8491   -2.8519   -0.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7575   -3.4222   -1.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3881   -0.5361    0.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5509    1.0602    0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1581   -0.4091   -1.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4314    1.2587   -1.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9250    1.2218   -0.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7793    2.0997    0.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3698    0.4545    0.6681 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  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
  6 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  8 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      -5.747  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.256  -1.897   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.921  -4.977   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.414  -1.897   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.922  -2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.413  -4.207   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.588  -1.897   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.413  -2.667   0.000  0.00  0.00           C+0
HETATM   10  S   UNK     0      -1.746  -1.897   0.000  0.00  0.00           S+0
HETATM   11  S   UNK     0       2.255  -2.667   0.000  0.00  0.00           S+0
HETATM   12  S   UNK     0       0.921  -1.897   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    6                                                            
CONECT    4    1    7                                                       
CONECT    5    2    8                                                       
CONECT    6    3    9                                                       
CONECT    7    4   10                                                       
CONECT    8    5   11                                                       
CONECT    9    6   10   12                                                  
CONECT   10    7    9                                                       
CONECT   11    8   12                                                       
CONECT   12    9   11                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

COMPND    HMDB0033072
HETATM    1  C1  UNL     1       5.578   1.709  -0.138  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.114   2.028  -0.109  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.239   1.234   0.483  1.00  0.00           C  
HETATM    4  S1  UNL     1       1.509   1.715   0.456  1.00  0.00           S  
HETATM    5  S2  UNL     1       0.383   0.456   1.750  1.00  0.00           S  
HETATM    6  C4  UNL     1      -0.248  -0.990   0.901  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.831  -1.936   0.435  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.172  -3.110  -0.263  1.00  0.00           C  
HETATM    9  S3  UNL     1      -1.372  -0.590  -0.462  1.00  0.00           S  
HETATM   10  C7  UNL     1      -2.874   0.155   0.250  1.00  0.00           C  
HETATM   11  C8  UNL     1      -3.858   0.516  -0.848  1.00  0.00           C  
HETATM   12  C9  UNL     1      -5.074   1.124  -0.187  1.00  0.00           C  
HETATM   13  H1  UNL     1       5.869   1.373  -1.170  1.00  0.00           H  
HETATM   14  H2  UNL     1       6.154   2.581   0.189  1.00  0.00           H  
HETATM   15  H3  UNL     1       5.762   0.875   0.598  1.00  0.00           H  
HETATM   16  H4  UNL     1       3.795   2.925  -0.585  1.00  0.00           H  
HETATM   17  H5  UNL     1       3.581   0.323   0.963  1.00  0.00           H  
HETATM   18  H6  UNL     1      -0.885  -1.543   1.654  1.00  0.00           H  
HETATM   19  H7  UNL     1       1.450  -2.315   1.263  1.00  0.00           H  
HETATM   20  H8  UNL     1       1.454  -1.425  -0.328  1.00  0.00           H  
HETATM   21  H9  UNL     1       0.116  -3.981   0.423  1.00  0.00           H  
HETATM   22  H10 UNL     1      -0.849  -2.852  -0.607  1.00  0.00           H  
HETATM   23  H11 UNL     1       0.757  -3.422  -1.145  1.00  0.00           H  
HETATM   24  H12 UNL     1      -3.388  -0.536   0.949  1.00  0.00           H  
HETATM   25  H13 UNL     1      -2.551   1.060   0.804  1.00  0.00           H  
HETATM   26  H14 UNL     1      -4.158  -0.409  -1.377  1.00  0.00           H  
HETATM   27  H15 UNL     1      -3.431   1.259  -1.549  1.00  0.00           H  
HETATM   28  H16 UNL     1      -5.925   1.222  -0.896  1.00  0.00           H  
HETATM   29  H17 UNL     1      -4.779   2.100   0.248  1.00  0.00           H  
HETATM   30  H18 UNL     1      -5.370   0.455   0.668  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
CONECT    6    7    9   18
CONECT    7    8   19   20
CONECT    8   21   22   23
CONECT    9   10
CONECT   10   11   24   25
CONECT   11   12   26   27
CONECT   12   28   29   30
END

HMDB0033072
     RDKit          3D
(E)-1-Propenyl 1-(propylthio)propyl disulfide
 30 29  0  0  0  0  0  0  0  0999 V2000
    5.5784    1.7093   -0.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1137    2.0278   -0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2393    1.2335    0.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5086    1.7149    0.4560 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3828    0.4560    1.7503 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2480   -0.9903    0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8306   -1.9362    0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1716   -3.1097   -0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3720   -0.5899   -0.4622 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8742    0.1553    0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8577    0.5159   -0.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0742    1.1237   -0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8689    1.3728   -1.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1543    2.5814    0.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7623    0.8751    0.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7948    2.9253   -0.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5807    0.3228    0.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8847   -1.5430    1.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4500   -2.3146    1.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4535   -1.4247   -0.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1155   -3.9809    0.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8491   -2.8519   -0.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7575   -3.4222   -1.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3881   -0.5361    0.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5509    1.0602    0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1581   -0.4091   -1.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4314    1.2587   -1.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9250    1.2218   -0.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7793    2.0997    0.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3698    0.4545    0.6681 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  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
  6 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  8 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
(e)-1-Propenyl 1-(propylthio)propyl disulphide	Generator
(1E)-1-{[1-(propylsulphanyl)propyl]disulphanyl}prop-1-ene	HMDB

Chemical Formula

C₉H₁₈S₃

Average Molecular Weight

222.434

Monoisotopic Molecular Weight

222.057062646

IUPAC Name

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

Traditional Name

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

CAS Registry Number

137363-95-2

SMILES

CCCSC(CC)SS\C=C\C

InChI Identifier

InChI=1S/C9H18S3/c1-4-7-10-9(6-3)12-11-8-5-2/h5,8-9H,4,6-7H2,1-3H3/b8-5+

InChI Key

ZJSMHYXMALNRQK-VMPITWQZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as organic disulfides. These are organosulfur compounds with the general formula RSSR' (R,R' = alkyl, aryl).

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Organic disulfides

Sub Class

Not Available

Direct Parent

Organic disulfides

Alternative Parents

Substituents

Organic disulfide
Dialkylthioether
Sulfenyl compound
Thioether
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0033072)
Cell membrane (HMDB: HMDB0033072)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033072)

Source

Exogenous

Exogenous (HMDB: HMDB0033072)

Food

Food (HMDB: HMDB0033072)

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: HMDB0033072)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033072)

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	0.017 g/L	ALOGPS
logP	4.84	ALOGPS
logP	4.45	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	67.07 m³·mol⁻¹	ChemAxon
Polarizability	25.38 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]+	149.934	31661259
DarkChem	[M-H]-	148.304	31661259
DeepCCS	[M+H]+	150.016	30932474
DeepCCS	[M-H]-	146.116	30932474
DeepCCS	[M-2H]-	183.884	30932474
DeepCCS	[M+Na]+	159.375	30932474
AllCCS	[M+H]+	149.6	32859911
AllCCS	[M+H-H2O]+	146.4	32859911
AllCCS	[M+NH4]+	152.6	32859911
AllCCS	[M+Na]+	153.5	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
(E)-1-Propenyl 1-(propylthio)propyl disulfide	CCCSC(CC)SS\C=C\C	2055.9	Standard polar	33892256
(E)-1-Propenyl 1-(propylthio)propyl disulfide	CCCSC(CC)SS\C=C\C	1517.3	Standard non polar	33892256
(E)-1-Propenyl 1-(propylthio)propyl disulfide	CCCSC(CC)SS\C=C\C	1587.5	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 - (E)-1-Propenyl 1-(propylthio)propyl disulfide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-7900000000-9f99a9f8c0fb7a96cb11	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-1-Propenyl 1-(propylthio)propyl disulfide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-1-Propenyl 1-(propylthio)propyl disulfide 10V, Positive-QTOF	splash10-004j-9720000000-149b7e91df78f75c96d0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-1-Propenyl 1-(propylthio)propyl disulfide 20V, Positive-QTOF	splash10-0kkc-9700000000-58a868e79af3d79f2d96	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-1-Propenyl 1-(propylthio)propyl disulfide 40V, Positive-QTOF	splash10-002f-9100000000-15cc297e2cb9aee09ac9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-1-Propenyl 1-(propylthio)propyl disulfide 10V, Negative-QTOF	splash10-00b9-5950000000-0247ceffd33e3383a06e	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-1-Propenyl 1-(propylthio)propyl disulfide 20V, Negative-QTOF	splash10-004i-9600000000-1e1ed3c1609538a81ef8	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-1-Propenyl 1-(propylthio)propyl disulfide 40V, Negative-QTOF	splash10-00al-9300000000-d4a512bab98311abe73c	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-1-Propenyl 1-(propylthio)propyl disulfide 10V, Negative-QTOF	splash10-0w90-9850000000-b4730184cfbcb51894db	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-1-Propenyl 1-(propylthio)propyl disulfide 20V, Negative-QTOF	splash10-0zfr-1900000000-abfad3157bc42f675140	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-1-Propenyl 1-(propylthio)propyl disulfide 40V, Negative-QTOF	splash10-03fr-9300000000-210216f86f888a1544dc	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-1-Propenyl 1-(propylthio)propyl disulfide 10V, Positive-QTOF	splash10-0f8a-2900000000-cf2945faff30f02ed10b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-1-Propenyl 1-(propylthio)propyl disulfide 20V, Positive-QTOF	splash10-00vi-9600000000-2cda612dabf73e479bf0	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-1-Propenyl 1-(propylthio)propyl disulfide 40V, Positive-QTOF	splash10-00b9-9100000000-d9b292b68911ac65178d	2021-09-25	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

FDB011066

KNApSAcK ID

Not Available

Chemspider ID

4509584

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5352729

PDB ID

Not Available

ChEBI ID

174131

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 (E)-1-Propenyl 1-(propylthio)propyl disulfide (HMDB0033072)

MOL for HMDB0033072 ((E)-1-Propenyl 1-(propylthio)propyl disulfide)

3D MOL for HMDB0033072 ((E)-1-Propenyl 1-(propylthio)propyl disulfide)

3D SDF for HMDB0033072 ((E)-1-Propenyl 1-(propylthio)propyl disulfide)

3D-SDF for HMDB0033072 ((E)-1-Propenyl 1-(propylthio)propyl disulfide)

PDB for HMDB0033072 ((E)-1-Propenyl 1-(propylthio)propyl disulfide)

3D PDB for HMDB0033072 ((E)-1-Propenyl 1-(propylthio)propyl disulfide)

SMILES for HMDB0033072 ((E)-1-Propenyl 1-(propylthio)propyl disulfide)

INCHI for HMDB0033072 ((E)-1-Propenyl 1-(propylthio)propyl disulfide)

Structure for HMDB0033072 ((E)-1-Propenyl 1-(propylthio)propyl disulfide)

3D Structure for HMDB0033072 ((E)-1-Propenyl 1-(propylthio)propyl disulfide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra