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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:13:54 UTC

Update Date

2022-03-07 02:54:05 UTC

HMDB ID

HMDB0034395

Secondary Accession Numbers

HMDB34395

Metabolite Identification

Common Name

2-Propenyl 3-(2-propenylsulfonyl)-1-propenyl disulfide

Description

2-Propenyl 3-(2-propenylsulfonyl)-1-propenyl disulfide belongs to the class of organic compounds known as sulfones. Sulfones are compounds containing a sulfonyl group( which as the general structure RS(=O)2R' (R,R' =alkyl, aryl)) attached to two carbon atoms. 2-Propenyl 3-(2-propenylsulfonyl)-1-propenyl disulfide has been detected, but not quantified in, several different foods, such as green onion, red onion, garden onion (var.), welsh onions (Allium fistulosum), and onion-family vegetables. This could make 2-propenyl 3-(2-propenylsulfonyl)-1-propenyl disulfide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Propenyl 3-(2-propenylsulfonyl)-1-propenyl disulfide.

Structure

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

HMDB0034395
     RDKit          3D
2-Propenyl 3-(2-propenylsulfonyl)-1-propenyl disulfide
 28 27  0  0  0  0  0  0  0  0999 V2000
    6.0182    0.7309    0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0337    1.4689   -0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7371    0.8405   -0.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4818    1.6490    0.4329 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6055    0.7480   -0.0203 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3720   -0.6475    1.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4519   -1.6378    0.7599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2113   -1.5935   -0.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9389   -1.6686   -0.1902 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.2418   -2.9573    0.5451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7423   -1.6213   -1.4845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5210   -0.3298    0.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3027    0.9717    0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3290    1.7915   -0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8979   -0.3354    0.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9942    1.1393    0.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1775    2.5207   -0.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4674    0.9001   -1.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7561   -0.2519   -0.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9010   -0.7444    2.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5845   -2.5000    1.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9467   -0.7032   -1.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9142   -2.4953   -1.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5733   -0.4825    1.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9618   -0.2703    1.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2917    1.2615   -0.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1167    2.7309   -0.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3147    1.4861    0.0862 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  2  3
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
 12 24  1  0
 12 25  1  0
 13 26  1  0
 14 27  1  0
 14 28  1  0
M  END


  Mrv0541 05061307472D          

 14 13  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -0.5230    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  6  3  1  0  0  0  0
  7  5  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14  8  1  0  0  0  0
 14  9  1  0  0  0  0
 14 10  2  0  0  0  0
 14 11  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034395

> <DATABASE_NAME>
hmdb

> <SMILES>
C=CCSS\C=C/CS(=O)(=O)CC=C

> <INCHI_IDENTIFIER>
InChI=1S/C9H14O2S3/c1-3-6-12-13-7-5-9-14(10,11)8-4-2/h3-5,7H,1-2,6,8-9H2/b7-5-

> <INCHI_KEY>
OBJCYMGLWKMJIK-ALCCZGGFSA-N

> <FORMULA>
C9H14O2S3

> <MOLECULAR_WEIGHT>
250.401

> <EXACT_MASS>
250.015591762

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
25.151700079976013

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{[(1Z)-3-(prop-2-ene-1-sulfonyl)prop-1-en-1-yl]disulfanyl}prop-1-ene

> <ALOGPS_LOGP>
2.32

> <JCHEM_LOGP>
1.7652754103333335

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.04578488863581

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.475461604746577

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
68.7009

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(1Z)-3-(prop-2-ene-1-sulfonyl)prop-1-en-1-yl]disulfanyl}prop-1-ene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0034395
     RDKit          3D
2-Propenyl 3-(2-propenylsulfonyl)-1-propenyl disulfide
 28 27  0  0  0  0  0  0  0  0999 V2000
    6.0182    0.7309    0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0337    1.4689   -0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7371    0.8405   -0.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4818    1.6490    0.4329 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6055    0.7480   -0.0203 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3720   -0.6475    1.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4519   -1.6378    0.7599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2113   -1.5935   -0.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9389   -1.6686   -0.1902 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.2418   -2.9573    0.5451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7423   -1.6213   -1.4845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5210   -0.3298    0.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3027    0.9717    0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3290    1.7915   -0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8979   -0.3354    0.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9942    1.1393    0.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1775    2.5207   -0.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4674    0.9001   -1.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7561   -0.2519   -0.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9010   -0.7444    2.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5845   -2.5000    1.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9467   -0.7032   -1.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9142   -2.4953   -1.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5733   -0.4825    1.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9618   -0.2703    1.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2917    1.2615   -0.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1167    2.7309   -0.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3147    1.4861    0.0862 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  2  3
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
 12 24  1  0
 12 25  1  0
 13 26  1  0
 14 27  1  0
 14 28  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      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.646  -4.056   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.312  -3.286   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.645   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.311   2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.312  -1.746   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.645  -0.206   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.208  -2.310   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       9.748   0.357   0.000  0.00  0.00           O+0
HETATM   12  S   UNK     0       3.644   2.104   0.000  0.00  0.00           S+0
HETATM   13  S   UNK     0       4.977   1.334   0.000  0.00  0.00           S+0
HETATM   14  S   UNK     0       8.978  -0.976   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    6                                                       
CONECT    4    2    8                                                       
CONECT    5    7    9                                                       
CONECT    6    3   12                                                       
CONECT    7    5   13                                                       
CONECT    8    4   14                                                       
CONECT    9    5   14                                                       
CONECT   10   14                                                            
CONECT   11   14                                                            
CONECT   12    6   13                                                       
CONECT   13    7   12                                                       
CONECT   14    8    9   10   11                                             
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0034395
HETATM    1  C1  UNL     1       6.018   0.731   0.162  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.034   1.469  -0.301  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.737   0.841  -0.620  1.00  0.00           C  
HETATM    4  S1  UNL     1       2.482   1.649   0.433  1.00  0.00           S  
HETATM    5  S2  UNL     1       0.606   0.748  -0.020  1.00  0.00           S  
HETATM    6  C4  UNL     1       0.372  -0.647   1.062  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.452  -1.638   0.760  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.211  -1.593  -0.517  1.00  0.00           C  
HETATM    9  S3  UNL     1      -2.939  -1.669  -0.190  1.00  0.00           S  
HETATM   10  O1  UNL     1      -3.242  -2.957   0.545  1.00  0.00           O  
HETATM   11  O2  UNL     1      -3.742  -1.621  -1.484  1.00  0.00           O  
HETATM   12  C7  UNL     1      -3.521  -0.330   0.799  1.00  0.00           C  
HETATM   13  C8  UNL     1      -3.303   0.972   0.132  1.00  0.00           C  
HETATM   14  C9  UNL     1      -4.329   1.792  -0.167  1.00  0.00           C  
HETATM   15  H1  UNL     1       5.898  -0.335   0.316  1.00  0.00           H  
HETATM   16  H2  UNL     1       6.994   1.139   0.414  1.00  0.00           H  
HETATM   17  H3  UNL     1       5.177   2.521  -0.445  1.00  0.00           H  
HETATM   18  H4  UNL     1       3.467   0.900  -1.695  1.00  0.00           H  
HETATM   19  H5  UNL     1       3.756  -0.252  -0.380  1.00  0.00           H  
HETATM   20  H6  UNL     1       0.901  -0.744   2.024  1.00  0.00           H  
HETATM   21  H7  UNL     1      -0.585  -2.500   1.444  1.00  0.00           H  
HETATM   22  H8  UNL     1      -0.947  -0.703  -1.108  1.00  0.00           H  
HETATM   23  H9  UNL     1      -0.914  -2.495  -1.093  1.00  0.00           H  
HETATM   24  H10 UNL     1      -4.573  -0.483   1.090  1.00  0.00           H  
HETATM   25  H11 UNL     1      -2.962  -0.270   1.779  1.00  0.00           H  
HETATM   26  H12 UNL     1      -2.292   1.261  -0.116  1.00  0.00           H  
HETATM   27  H13 UNL     1      -4.117   2.731  -0.654  1.00  0.00           H  
HETATM   28  H14 UNL     1      -5.315   1.486   0.086  1.00  0.00           H  
CONECT    1    2    2   15   16
CONECT    2    3   17
CONECT    3    4   18   19
CONECT    4    5
CONECT    5    6
CONECT    6    7    7   20
CONECT    7    8   21
CONECT    8    9   22   23
CONECT    9   10   10   11   11
CONECT    9   12
CONECT   12   13   24   25
CONECT   13   14   14   26
CONECT   14   27   28
END

HMDB0034395
     RDKit          3D
2-Propenyl 3-(2-propenylsulfonyl)-1-propenyl disulfide
 28 27  0  0  0  0  0  0  0  0999 V2000
    6.0182    0.7309    0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0337    1.4689   -0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7371    0.8405   -0.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4818    1.6490    0.4329 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6055    0.7480   -0.0203 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3720   -0.6475    1.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4519   -1.6378    0.7599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2113   -1.5935   -0.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9389   -1.6686   -0.1902 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.2418   -2.9573    0.5451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7423   -1.6213   -1.4845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5210   -0.3298    0.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3027    0.9717    0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3290    1.7915   -0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8979   -0.3354    0.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9942    1.1393    0.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1775    2.5207   -0.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4674    0.9001   -1.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7561   -0.2519   -0.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9010   -0.7444    2.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5845   -2.5000    1.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9467   -0.7032   -1.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9142   -2.4953   -1.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5733   -0.4825    1.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9618   -0.2703    1.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2917    1.2615   -0.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1167    2.7309   -0.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3147    1.4861    0.0862 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  2  3
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
 12 24  1  0
 12 25  1  0
 13 26  1  0
 14 27  1  0
 14 28  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Propenyl 3-(2-propenylsulphonyl)-1-propenyl disulphide	Generator
2-Propenyl 3-(2-propenylsulfonyl)-1-propenyl disulfide, 9ci	HMDB
Allyl 3-(allylsulfonyl)-1-propenyl disulfide	HMDB
3-{[(1Z)-3-(prop-2-ene-1-sulphonyl)prop-1-en-1-yl]disulphanyl}prop-1-ene	Generator

Chemical Formula

C₉H₁₄O₂S₃

Average Molecular Weight

250.401

Monoisotopic Molecular Weight

250.015591762

IUPAC Name

3-{[(1Z)-3-(prop-2-ene-1-sulfonyl)prop-1-en-1-yl]disulfanyl}prop-1-ene

Traditional Name

3-{[(1Z)-3-(prop-2-ene-1-sulfonyl)prop-1-en-1-yl]disulfanyl}prop-1-ene

CAS Registry Number

118590-71-9

SMILES

C=CCSS\C=C/CS(=O)(=O)CC=C

InChI Identifier

InChI=1S/C9H14O2S3/c1-3-6-12-13-7-5-9-14(10,11)8-4-2/h3-5,7H,1-2,6,8-9H2/b7-5-

InChI Key

OBJCYMGLWKMJIK-ALCCZGGFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sulfones. Sulfones are compounds containing a sulfonyl group( which as the general structure RS(=O)2R' (R,R' =alkyl, aryl)) attached to two carbon atoms.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Sulfonyls

Sub Class

Sulfones

Direct Parent

Sulfones

Alternative Parents

Substituents

Sulfone
Allyl sulfur compound
Organic disulfide
Sulfenyl 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: HMDB0034395)
Cytoplasm (HMDB: HMDB0034395)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034395)

Source

Exogenous

Food

Food (HMDB: HMDB0034395)

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: HMDB0034395)

Not Available

Nutrient (HMDB: HMDB0034395)

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	0.11 g/L	ALOGPS
logP	2.32	ALOGPS
logP	1.77	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	14.48	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	68.7 m³·mol⁻¹	ChemAxon
Polarizability	25.15 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]+	158.848	31661259
DarkChem	[M-H]-	153.938	31661259
DeepCCS	[M+H]+	150.493	30932474
DeepCCS	[M-H]-	148.12	30932474
DeepCCS	[M-2H]-	183.656	30932474
DeepCCS	[M+Na]+	159.118	30932474
AllCCS	[M+H]+	154.1	32859911
AllCCS	[M+H-H2O]+	150.9	32859911
AllCCS	[M+NH4]+	157.0	32859911
AllCCS	[M+Na]+	157.8	32859911
AllCCS	[M-H]-	150.7	32859911
AllCCS	[M+Na-2H]-	151.9	32859911
AllCCS	[M+HCOO]-	153.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Propenyl 3-(2-propenylsulfonyl)-1-propenyl disulfide	C=CCSS\C=C/CS(=O)(=O)CC=C	3378.0	Standard polar	33892256
2-Propenyl 3-(2-propenylsulfonyl)-1-propenyl disulfide	C=CCSS\C=C/CS(=O)(=O)CC=C	1937.7	Standard non polar	33892256
2-Propenyl 3-(2-propenylsulfonyl)-1-propenyl disulfide	C=CCSS\C=C/CS(=O)(=O)CC=C	1963.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Propenyl 3-(2-propenylsulfonyl)-1-propenyl disulfide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9410000000-4d88ffc06215d3bb6a13	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Propenyl 3-(2-propenylsulfonyl)-1-propenyl 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 3-(2-propenylsulfonyl)-1-propenyl disulfide 10V, Positive-QTOF	splash10-0pb9-3890000000-84b8a13fa5192b7731d4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propenyl 3-(2-propenylsulfonyl)-1-propenyl disulfide 20V, Positive-QTOF	splash10-052f-8920000000-119ad30c847d2b7690ed	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propenyl 3-(2-propenylsulfonyl)-1-propenyl disulfide 40V, Positive-QTOF	splash10-052f-9600000000-d8909a45b2f16f51892b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propenyl 3-(2-propenylsulfonyl)-1-propenyl disulfide 10V, Negative-QTOF	splash10-0a4j-1390000000-9596b90281cb8fedc769	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propenyl 3-(2-propenylsulfonyl)-1-propenyl disulfide 20V, Negative-QTOF	splash10-05fr-9710000000-a14cc4bac919b8c8fcc4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propenyl 3-(2-propenylsulfonyl)-1-propenyl disulfide 40V, Negative-QTOF	splash10-0ikl-9500000000-f5a90421292fdc79f8f6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propenyl 3-(2-propenylsulfonyl)-1-propenyl disulfide 10V, Positive-QTOF	splash10-0uk9-0960000000-e89970533321cbd3ad5f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propenyl 3-(2-propenylsulfonyl)-1-propenyl disulfide 20V, Positive-QTOF	splash10-00di-9600000000-b12109ade5f785309082	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propenyl 3-(2-propenylsulfonyl)-1-propenyl disulfide 40V, Positive-QTOF	splash10-00dl-9100000000-65cbc34063c88f97285a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propenyl 3-(2-propenylsulfonyl)-1-propenyl disulfide 10V, Negative-QTOF	splash10-0089-3920000000-a49dd82e537a8027e4dd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propenyl 3-(2-propenylsulfonyl)-1-propenyl disulfide 20V, Negative-QTOF	splash10-00b9-4900000000-d955b46cffbf79faba08	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propenyl 3-(2-propenylsulfonyl)-1-propenyl disulfide 40V, Negative-QTOF	splash10-0006-4900000000-f2a6e7a7f5b6a7296e1f	2021-09-23	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

FDB012784

KNApSAcK ID

Not Available

Chemspider ID

30777052

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

88657773

PDB ID

Not Available

ChEBI ID

174285

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 3-(2-propenylsulfonyl)-1-propenyl disulfide (HMDB0034395)

MOL for HMDB0034395 (2-Propenyl 3-(2-propenylsulfonyl)-1-propenyl disulfide)

3D MOL for HMDB0034395 (2-Propenyl 3-(2-propenylsulfonyl)-1-propenyl disulfide)

3D SDF for HMDB0034395 (2-Propenyl 3-(2-propenylsulfonyl)-1-propenyl disulfide)

3D-SDF for HMDB0034395 (2-Propenyl 3-(2-propenylsulfonyl)-1-propenyl disulfide)

PDB for HMDB0034395 (2-Propenyl 3-(2-propenylsulfonyl)-1-propenyl disulfide)

3D PDB for HMDB0034395 (2-Propenyl 3-(2-propenylsulfonyl)-1-propenyl disulfide)

SMILES for HMDB0034395 (2-Propenyl 3-(2-propenylsulfonyl)-1-propenyl disulfide)

INCHI for HMDB0034395 (2-Propenyl 3-(2-propenylsulfonyl)-1-propenyl disulfide)

Structure for HMDB0034395 (2-Propenyl 3-(2-propenylsulfonyl)-1-propenyl disulfide)

3D Structure for HMDB0034395 (2-Propenyl 3-(2-propenylsulfonyl)-1-propenyl disulfide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra