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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:53:31 UTC

Update Date

2022-03-07 02:53:34 UTC

HMDB ID

HMDB0033062

Secondary Accession Numbers

HMDB33062

Metabolite Identification

Common Name

2-Propenyl 1-(2-propenylsulfinyl)propyl disulfide

Description

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

Structure

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

HMDB0033062
     RDKit          3D
2-Propenyl 1-(2-propenylsulfinyl)propyl disulfide
 29 28  0  0  0  0  0  0  0  0999 V2000
    5.5959    0.2755   -0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2891    0.1858   -0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4691    0.0540    1.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312   -1.4636    1.0564 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0305   -1.5311   -0.3681 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6081   -0.9862    0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7206    0.4333    0.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1313    0.7964    1.7718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7213   -1.5121   -1.0909 S   0  0  0  0  0  4  0  0  0  0  0  0
   -1.1232   -1.5882   -2.4758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4069   -1.1939   -0.9838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9252    0.1608   -0.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7391    0.6073   -1.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1707    0.3698   -0.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0697    0.2556    0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836    0.2035   -1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1377    0.0667    1.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8183    0.9216    1.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8710   -1.5932    1.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4842    1.1536   -0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7689    0.7035    0.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6734    1.7599    1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7986   -0.0118    2.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5004    1.0097    2.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8228   -1.7083   -0.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9668   -1.7654   -1.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7004    0.8420   -0.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0190   -0.0344   -2.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1211    1.6081   -1.8519 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  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  2  3
  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
 13 28  1  0
 13 29  1  0
M  END

HMDB0033062
     RDKit          3D
2-Propenyl 1-(2-propenylsulfinyl)propyl disulfide
 29 28  0  0  0  0  0  0  0  0999 V2000
    5.5959    0.2755   -0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2891    0.1858   -0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4691    0.0540    1.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312   -1.4636    1.0564 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0305   -1.5311   -0.3681 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6081   -0.9862    0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7206    0.4333    0.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1313    0.7964    1.7718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7213   -1.5121   -1.0909 S   0  0  0  0  0  4  0  0  0  0  0  0
   -1.1232   -1.5882   -2.4758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4069   -1.1939   -0.9838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9252    0.1608   -0.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7391    0.6073   -1.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1707    0.3698   -0.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0697    0.2556    0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836    0.2035   -1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1377    0.0667    1.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8183    0.9216    1.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8710   -1.5932    1.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4842    1.1536   -0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7689    0.7035    0.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6734    1.7599    1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7986   -0.0118    2.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5004    1.0097    2.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8228   -1.7083   -0.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9668   -1.7654   -1.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7004    0.8420   -0.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0190   -0.0344   -2.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1211    1.6081   -1.8519 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  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  2  3
  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
 13 28  1  0
 13 29  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    HMDB0033062
HETATM    1  C1  UNL     1       5.596   0.275  -0.071  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.289   0.186  -0.193  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.469   0.054   1.060  1.00  0.00           C  
HETATM    4  S1  UNL     1       2.531  -1.464   1.056  1.00  0.00           S  
HETATM    5  S2  UNL     1       1.030  -1.531  -0.368  1.00  0.00           S  
HETATM    6  C4  UNL     1      -0.608  -0.986   0.165  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.721   0.433   0.578  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.131   0.796   1.772  1.00  0.00           C  
HETATM    9  S3  UNL     1      -1.721  -1.512  -1.091  1.00  0.00           S  
HETATM   10  O1  UNL     1      -1.123  -1.588  -2.476  1.00  0.00           O  
HETATM   11  C7  UNL     1      -3.407  -1.194  -0.984  1.00  0.00           C  
HETATM   12  C8  UNL     1      -3.925   0.161  -0.936  1.00  0.00           C  
HETATM   13  C9  UNL     1      -4.739   0.607  -1.888  1.00  0.00           C  
HETATM   14  H1  UNL     1       6.171   0.370  -0.988  1.00  0.00           H  
HETATM   15  H2  UNL     1       6.070   0.256   0.893  1.00  0.00           H  
HETATM   16  H3  UNL     1       3.784   0.203  -1.153  1.00  0.00           H  
HETATM   17  H4  UNL     1       4.138   0.067   1.967  1.00  0.00           H  
HETATM   18  H5  UNL     1       2.818   0.922   1.109  1.00  0.00           H  
HETATM   19  H6  UNL     1      -0.871  -1.593   1.107  1.00  0.00           H  
HETATM   20  H7  UNL     1      -0.484   1.154  -0.243  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.769   0.703   0.881  1.00  0.00           H  
HETATM   22  H9  UNL     1       0.673   1.760   1.602  1.00  0.00           H  
HETATM   23  H10 UNL     1       0.799  -0.012   2.074  1.00  0.00           H  
HETATM   24  H11 UNL     1      -0.500   1.010   2.673  1.00  0.00           H  
HETATM   25  H12 UNL     1      -3.823  -1.708  -0.041  1.00  0.00           H  
HETATM   26  H13 UNL     1      -3.967  -1.765  -1.805  1.00  0.00           H  
HETATM   27  H14 UNL     1      -3.700   0.842  -0.148  1.00  0.00           H  
HETATM   28  H15 UNL     1      -5.019  -0.034  -2.700  1.00  0.00           H  
HETATM   29  H16 UNL     1      -5.121   1.608  -1.852  1.00  0.00           H  
CONECT    1    2    2   14   15
CONECT    2    3   16
CONECT    3    4   17   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   13   27
CONECT   13   28   29
END

HMDB0033062
     RDKit          3D
2-Propenyl 1-(2-propenylsulfinyl)propyl disulfide
 29 28  0  0  0  0  0  0  0  0999 V2000
    5.5959    0.2755   -0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2891    0.1858   -0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4691    0.0540    1.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312   -1.4636    1.0564 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0305   -1.5311   -0.3681 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6081   -0.9862    0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7206    0.4333    0.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1313    0.7964    1.7718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7213   -1.5121   -1.0909 S   0  0  0  0  0  4  0  0  0  0  0  0
   -1.1232   -1.5882   -2.4758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4069   -1.1939   -0.9838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9252    0.1608   -0.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7391    0.6073   -1.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1707    0.3698   -0.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0697    0.2556    0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836    0.2035   -1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1377    0.0667    1.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8183    0.9216    1.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8710   -1.5932    1.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4842    1.1536   -0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7689    0.7035    0.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6734    1.7599    1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7986   -0.0118    2.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5004    1.0097    2.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8228   -1.7083   -0.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9668   -1.7654   -1.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7004    0.8420   -0.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0190   -0.0344   -2.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1211    1.6081   -1.8519 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  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  2  3
  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
 13 28  1  0
 13 29  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-Propenyl 1-(2-propenylsulphinyl)propyl disulphide	Generator
Allyl 1-(allylsulfinyl)propyl disulfide	HMDB
3-{[1-(prop-2-ene-1-sulphinyl)propyl]disulphanyl}prop-1-ene	Generator

Chemical Formula

C₉H₁₆OS₃

Average Molecular Weight

236.418

Monoisotopic Molecular Weight

236.036327204

IUPAC Name

3-{[1-(prop-2-ene-1-sulfinyl)propyl]disulfanyl}prop-1-ene

Traditional Name

3-{[1-(prop-2-ene-1-sulfinyl)propyl]disulfanyl}prop-1-ene

CAS Registry Number

Not Available

SMILES

CCC(SSCC=C)S(=O)CC=C

InChI Identifier

InChI=1S/C9H16OS3/c1-4-7-11-12-9(6-3)13(10)8-5-2/h4-5,9H,1-2,6-8H2,3H3

InChI Key

SNOBYLKVQZUQSL-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

Extracellular (HMDB: HMDB0033062)
Cytoplasm (HMDB: HMDB0033062)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033062)

Source

Exogenous

Food

Food (HMDB: HMDB0033062)

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: HMDB0033062)

Not Available

Nutrient (HMDB: HMDB0033062)

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	2.91 g/L	ALOGPS
logP	2.48	ALOGPS
logP	2.49	ChemAxon
logS	-1.9	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	68.3 m³·mol⁻¹	ChemAxon
Polarizability	25.58 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]+	154.427	31661259
DarkChem	[M-H]-	149.462	31661259
DeepCCS	[M+H]+	148.057	30932474
DeepCCS	[M-H]-	145.308	30932474
DeepCCS	[M-2H]-	181.982	30932474
DeepCCS	[M+Na]+	157.38	30932474
AllCCS	[M+H]+	151.8	32859911
AllCCS	[M+H-H2O]+	148.6	32859911
AllCCS	[M+NH4]+	154.8	32859911
AllCCS	[M+Na]+	155.6	32859911
AllCCS	[M-H]-	149.6	32859911
AllCCS	[M+Na-2H]-	151.2	32859911
AllCCS	[M+HCOO]-	153.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Propenyl 1-(2-propenylsulfinyl)propyl disulfide	CCC(SSCC=C)S(=O)CC=C	2425.3	Standard polar	33892256
2-Propenyl 1-(2-propenylsulfinyl)propyl disulfide	CCC(SSCC=C)S(=O)CC=C	1712.1	Standard non polar	33892256
2-Propenyl 1-(2-propenylsulfinyl)propyl disulfide	CCC(SSCC=C)S(=O)CC=C	1647.4	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 - 2-Propenyl 1-(2-propenylsulfinyl)propyl disulfide GC-MS (Non-derivatized) - 70eV, Positive	splash10-000f-9200000000-b16c570a3c48f6f54f9f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Propenyl 1-(2-propenylsulfinyl)propyl disulfide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Propenyl 1-(2-propenylsulfinyl)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 - 2-Propenyl 1-(2-propenylsulfinyl)propyl disulfide 10V, Positive-QTOF	splash10-000m-9630000000-19be0b95ec5e0991677d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propenyl 1-(2-propenylsulfinyl)propyl disulfide 20V, Positive-QTOF	splash10-0596-9700000000-abfdba833355fce83dce	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propenyl 1-(2-propenylsulfinyl)propyl disulfide 40V, Positive-QTOF	splash10-0096-9100000000-5099f157a6070712ca4d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propenyl 1-(2-propenylsulfinyl)propyl disulfide 10V, Negative-QTOF	splash10-000l-7950000000-39b52b0cd8e225d63d2f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propenyl 1-(2-propenylsulfinyl)propyl disulfide 20V, Negative-QTOF	splash10-0079-9600000000-9a7085986464dc3650ac	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propenyl 1-(2-propenylsulfinyl)propyl disulfide 40V, Negative-QTOF	splash10-0f72-9300000000-b3361578038b0490e9fc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propenyl 1-(2-propenylsulfinyl)propyl disulfide 10V, Negative-QTOF	splash10-0fka-7900000000-05f9d2e3a31ea5176f56	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propenyl 1-(2-propenylsulfinyl)propyl disulfide 20V, Negative-QTOF	splash10-00dr-9100000000-126b7d1f48a5fde6e3e9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propenyl 1-(2-propenylsulfinyl)propyl disulfide 40V, Negative-QTOF	splash10-0079-9000000000-0e532151fb6086369a9c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propenyl 1-(2-propenylsulfinyl)propyl disulfide 10V, Positive-QTOF	splash10-000x-2900000000-bc2c9ffd9e28e90f1fb7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propenyl 1-(2-propenylsulfinyl)propyl disulfide 20V, Positive-QTOF	splash10-00dl-9300000000-d1d4f0e0e1b39c0637eb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propenyl 1-(2-propenylsulfinyl)propyl disulfide 40V, Positive-QTOF	splash10-0006-9000000000-c31dd7c90b74188850ff	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB011055

KNApSAcK ID

Not Available

Chemspider ID

35013537

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

100916212

PDB ID

Not Available

ChEBI ID

174205

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 2-Propenyl 1-(2-propenylsulfinyl)propyl disulfide (HMDB0033062)

MOL for HMDB0033062 (2-Propenyl 1-(2-propenylsulfinyl)propyl disulfide)

3D MOL for HMDB0033062 (2-Propenyl 1-(2-propenylsulfinyl)propyl disulfide)

3D SDF for HMDB0033062 (2-Propenyl 1-(2-propenylsulfinyl)propyl disulfide)

3D-SDF for HMDB0033062 (2-Propenyl 1-(2-propenylsulfinyl)propyl disulfide)

PDB for HMDB0033062 (2-Propenyl 1-(2-propenylsulfinyl)propyl disulfide)

3D PDB for HMDB0033062 (2-Propenyl 1-(2-propenylsulfinyl)propyl disulfide)

SMILES for HMDB0033062 (2-Propenyl 1-(2-propenylsulfinyl)propyl disulfide)

INCHI for HMDB0033062 (2-Propenyl 1-(2-propenylsulfinyl)propyl disulfide)

Structure for HMDB0033062 (2-Propenyl 1-(2-propenylsulfinyl)propyl disulfide)

3D Structure for HMDB0033062 (2-Propenyl 1-(2-propenylsulfinyl)propyl disulfide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra