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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:55:53 UTC

Update Date

2022-03-07 02:56:13 UTC

HMDB ID

HMDB0039464

Secondary Accession Numbers

HMDB39464

Metabolite Identification

Common Name

(E)-2-Propenyl [3-(2-propenylthio)-2-propenyl] sulfate

Description

(E)-2-Propenyl [3-(2-propenylthio)-2-propenyl] sulfate belongs to the class of organic compounds known as sulfuric acid diesters. These are organic compounds containing the sulfuric acid diester functional group with the generic structure ROS(OR')(=O)=O, (R,R'=organyl group) (E)-2-Propenyl [3-(2-propenylthio)-2-propenyl] sulfate has been detected, but not quantified in, several different foods, such as red onion, green onion, welsh onions (Allium fistulosum), garden onions (Allium cepa), and garden onion (var.). This could make (e)-2-propenyl [3-(2-propenylthio)-2-propenyl] sulfate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (E)-2-Propenyl [3-(2-propenylthio)-2-propenyl] sulfate.

Structure

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

HMDB0039464
     RDKit          3D
(E)-2-Propenyl [3-(2-propenylthio)-2-propenyl] sulfate
 29 28  0  0  0  0  0  0  0  0999 V2000
   -5.8657    0.8357    1.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5971    0.5447    1.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7697    0.0545    0.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2500   -1.2192    0.8015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3424   -1.6383   -0.5501 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.9777   -0.9936   -1.7439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4287   -3.1250   -0.7358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7813   -1.1223   -0.2966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3191   -0.2517   -1.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0857    0.1135   -0.8836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1166   -0.1335   -1.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7961    0.3033   -1.2368 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0346   -0.1027    0.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4011    0.2407    0.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2470    0.7614    0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3014    0.7258    0.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4641    1.1920    2.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1613    0.6597    2.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9339    0.7764    0.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3570   -0.0193   -0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9470    0.6818   -1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3861   -0.6164   -2.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2829    0.5934    0.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9674   -0.6144   -2.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2645    0.4481    1.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7872   -1.1782    0.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7023    0.0577    1.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9431    0.9492   -0.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2542    1.0278    0.3055 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  2  0
  5  7  2  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  9 21  1  0
  9 22  1  0
 10 23  1  0
 11 24  1  0
 13 25  1  0
 13 26  1  0
 14 27  1  0
 15 28  1  0
 15 29  1  0
M  END


  Mrv0541 02241210542D          

 15 14  0  0  0  0            999 V2000
   -3.6827    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9679   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2530    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5381   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8234    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1100   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6048    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3976   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4296    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4296    0.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4296   -0.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2544    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9692   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6828    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3976   -0.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039464

> <DATABASE_NAME>
hmdb

> <SMILES>
C=CCOS(=O)(=O)OC\C=C\SCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C9H14O4S2/c1-3-6-12-15(10,11)13-7-5-9-14-8-4-2/h3-5,9H,1-2,6-8H2/b9-5+

> <INCHI_KEY>
LRKSHTQJEZSHGG-WEVVVXLNSA-N

> <FORMULA>
C9H14O4S2

> <MOLECULAR_WEIGHT>
250.335

> <EXACT_MASS>
250.033350316

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
25.57088908210055

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
prop-2-en-1-yl (2E)-3-(prop-2-en-1-ylsulfanyl)prop-2-en-1-yl sulfate

> <ALOGPS_LOGP>
1.30

> <JCHEM_LOGP>
2.2377470566666666

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
63.12180000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prop-2-en-1-yl (2E)-3-(prop-2-en-1-ylsulfanyl)prop-2-en-1-yl sulfate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039464
     RDKit          3D
(E)-2-Propenyl [3-(2-propenylthio)-2-propenyl] sulfate
 29 28  0  0  0  0  0  0  0  0999 V2000
   -5.8657    0.8357    1.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5971    0.5447    1.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7697    0.0545    0.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2500   -1.2192    0.8015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3424   -1.6383   -0.5501 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.9777   -0.9936   -1.7439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4287   -3.1250   -0.7358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7813   -1.1223   -0.2966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3191   -0.2517   -1.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0857    0.1135   -0.8836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1166   -0.1335   -1.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7961    0.3033   -1.2368 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0346   -0.1027    0.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4011    0.2407    0.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2470    0.7614    0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3014    0.7258    0.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4641    1.1920    2.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1613    0.6597    2.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9339    0.7764    0.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3570   -0.0193   -0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9470    0.6818   -1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3861   -0.6164   -2.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2829    0.5934    0.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9674   -0.6144   -2.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2645    0.4481    1.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7872   -1.1782    0.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7023    0.0577    1.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9431    0.9492   -0.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2542    1.0278    0.3055 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  2  0
  5  7  2  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  9 21  1  0
  9 22  1  0
 10 23  1  0
 11 24  1  0
 13 25  1  0
 13 26  1  0
 14 27  1  0
 15 28  1  0
 15 29  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -6.874   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.540  -0.770   0.000  0.00  0.00           C+0
HETATM    3  S   UNK     0      -4.206   0.000   0.000  0.00  0.00           S+0
HETATM    4  C   UNK     0      -2.871  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.537   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.205  -0.770   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.129   0.000   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -8.209  -0.770   0.000  0.00  0.00           C+0
HETATM    9  S   UNK     0       2.669   0.000   0.000  0.00  0.00           S+0
HETATM   10  O   UNK     0       2.669   1.540   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       2.669  -1.540   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       4.208   0.000   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.543  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.875   0.003   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.209  -0.765   0.000  0.00  0.00           C+0
CONECT    1    2    8                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    9                                                       
CONECT    8    1                                                            
CONECT    9    7   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0039464
HETATM    1  C1  UNL     1      -5.866   0.836   1.464  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.597   0.545   1.681  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.770   0.055   0.555  1.00  0.00           C  
HETATM    4  O1  UNL     1      -3.250  -1.219   0.801  1.00  0.00           O  
HETATM    5  S1  UNL     1      -2.342  -1.638  -0.550  1.00  0.00           S  
HETATM    6  O2  UNL     1      -2.978  -0.994  -1.744  1.00  0.00           O  
HETATM    7  O3  UNL     1      -2.429  -3.125  -0.736  1.00  0.00           O  
HETATM    8  O4  UNL     1      -0.781  -1.122  -0.297  1.00  0.00           O  
HETATM    9  C4  UNL     1      -0.319  -0.252  -1.255  1.00  0.00           C  
HETATM   10  C5  UNL     1       1.086   0.113  -0.884  1.00  0.00           C  
HETATM   11  C6  UNL     1       2.117  -0.134  -1.681  1.00  0.00           C  
HETATM   12  S2  UNL     1       3.796   0.303  -1.237  1.00  0.00           S  
HETATM   13  C7  UNL     1       4.035  -0.103   0.508  1.00  0.00           C  
HETATM   14  C8  UNL     1       5.401   0.241   0.912  1.00  0.00           C  
HETATM   15  C9  UNL     1       6.247   0.761   0.055  1.00  0.00           C  
HETATM   16  H1  UNL     1      -6.301   0.726   0.504  1.00  0.00           H  
HETATM   17  H2  UNL     1      -6.464   1.192   2.285  1.00  0.00           H  
HETATM   18  H3  UNL     1      -4.161   0.660   2.663  1.00  0.00           H  
HETATM   19  H4  UNL     1      -2.934   0.776   0.370  1.00  0.00           H  
HETATM   20  H5  UNL     1      -4.357  -0.019  -0.372  1.00  0.00           H  
HETATM   21  H6  UNL     1      -0.947   0.682  -1.174  1.00  0.00           H  
HETATM   22  H7  UNL     1      -0.386  -0.616  -2.278  1.00  0.00           H  
HETATM   23  H8  UNL     1       1.283   0.593   0.059  1.00  0.00           H  
HETATM   24  H9  UNL     1       1.967  -0.614  -2.638  1.00  0.00           H  
HETATM   25  H10 UNL     1       3.264   0.448   1.104  1.00  0.00           H  
HETATM   26  H11 UNL     1       3.787  -1.178   0.633  1.00  0.00           H  
HETATM   27  H12 UNL     1       5.702   0.058   1.930  1.00  0.00           H  
HETATM   28  H13 UNL     1       5.943   0.949  -0.983  1.00  0.00           H  
HETATM   29  H14 UNL     1       7.254   1.028   0.306  1.00  0.00           H  
CONECT    1    2    2   16   17
CONECT    2    3   18
CONECT    3    4   19   20
CONECT    4    5
CONECT    5    6    6    7    7
CONECT    5    8
CONECT    8    9
CONECT    9   10   21   22
CONECT   10   11   11   23
CONECT   11   12   24
CONECT   12   13
CONECT   13   14   25   26
CONECT   14   15   15   27
CONECT   15   28   29
END

HMDB0039464
     RDKit          3D
(E)-2-Propenyl [3-(2-propenylthio)-2-propenyl] sulfate
 29 28  0  0  0  0  0  0  0  0999 V2000
   -5.8657    0.8357    1.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5971    0.5447    1.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7697    0.0545    0.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2500   -1.2192    0.8015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3424   -1.6383   -0.5501 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.9777   -0.9936   -1.7439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4287   -3.1250   -0.7358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7813   -1.1223   -0.2966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3191   -0.2517   -1.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0857    0.1135   -0.8836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1166   -0.1335   -1.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7961    0.3033   -1.2368 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0346   -0.1027    0.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4011    0.2407    0.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2470    0.7614    0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3014    0.7258    0.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4641    1.1920    2.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1613    0.6597    2.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9339    0.7764    0.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3570   -0.0193   -0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9470    0.6818   -1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3861   -0.6164   -2.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2829    0.5934    0.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9674   -0.6144   -2.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2645    0.4481    1.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7872   -1.1782    0.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7023    0.0577    1.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9431    0.9492   -0.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2542    1.0278    0.3055 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  2  0
  5  7  2  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  9 21  1  0
  9 22  1  0
 10 23  1  0
 11 24  1  0
 13 25  1  0
 13 26  1  0
 14 27  1  0
 15 28  1  0
 15 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(e)-2-Propenyl [3-(2-propenylthio)-2-propenyl] sulfuric acid	Generator
(e)-2-Propenyl [3-(2-propenylthio)-2-propenyl] sulphate	Generator
(e)-2-Propenyl [3-(2-propenylthio)-2-propenyl] sulphuric acid	Generator
Prop-2-en-1-yl (2E)-3-(prop-2-en-1-ylsulfanyl)prop-2-en-1-yl sulfuric acid	HMDB
Prop-2-en-1-yl (2E)-3-(prop-2-en-1-ylsulphanyl)prop-2-en-1-yl sulphate	HMDB
Prop-2-en-1-yl (2E)-3-(prop-2-en-1-ylsulphanyl)prop-2-en-1-yl sulphuric acid	HMDB

Chemical Formula

C₉H₁₄O₄S₂

Average Molecular Weight

250.335

Monoisotopic Molecular Weight

250.033350316

IUPAC Name

prop-2-en-1-yl (2E)-3-(prop-2-en-1-ylsulfanyl)prop-2-en-1-yl sulfate

Traditional Name

prop-2-en-1-yl (2E)-3-(prop-2-en-1-ylsulfanyl)prop-2-en-1-yl sulfate

CAS Registry Number

Not Available

SMILES

C=CCOS(=O)(=O)OC\C=C\SCC=C

InChI Identifier

InChI=1S/C9H14O4S2/c1-3-6-12-15(10,11)13-7-5-9-14-8-4-2/h3-5,9H,1-2,6-8H2/b9-5+

InChI Key

LRKSHTQJEZSHGG-WEVVVXLNSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sulfuric acid diesters. These are organic compounds containing the sulfuric acid diester functional group with the generic structure ROS(OR')(=O)=O, (R,R'=organyl group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfuric acids and derivatives

Sub Class

Sulfuric acid esters

Direct Parent

Sulfuric acid diesters

Alternative Parents

Substituents

Sulfuric acid diester
Alkyl sulfate
Allyl sulfur compound
Thioenolether
Sulfenyl compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039464)
Cytoplasm (HMDB: HMDB0039464)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039464)

Source

Endogenous

Endogenous (HMDB: HMDB0039464)

Plant

Plant (HMDB: HMDB0039464)

Exogenous

Food

Food (HMDB: HMDB0039464)

Herb and spice

Herb

Garlic (FooDB: FOOD00008)
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)

Not Available

Nutrient (HMDB: HMDB0039464)

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	0.2 g/L	ALOGPS
logP	1.3	ALOGPS
logP	2.24	ChemAxon
logS	-3.1	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	63.12 m³·mol⁻¹	ChemAxon
Polarizability	25.57 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	159.651	31661259
DarkChem	[M-H]-	154.55	31661259
DeepCCS	[M+H]+	151.116	30932474
DeepCCS	[M-H]-	148.758	30932474
DeepCCS	[M-2H]-	183.339	30932474
DeepCCS	[M+Na]+	158.934	30932474
AllCCS	[M+H]+	155.9	32859911
AllCCS	[M+H-H2O]+	152.7	32859911
AllCCS	[M+NH4]+	158.9	32859911
AllCCS	[M+Na]+	159.7	32859911
AllCCS	[M-H]-	152.7	32859911
AllCCS	[M+Na-2H]-	153.8	32859911
AllCCS	[M+HCOO]-	155.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(E)-2-Propenyl [3-(2-propenylthio)-2-propenyl] sulfate	C=CCOS(=O)(=O)OC\C=C\SCC=C	3144.2	Standard polar	33892256
(E)-2-Propenyl [3-(2-propenylthio)-2-propenyl] sulfate	C=CCOS(=O)(=O)OC\C=C\SCC=C	1738.2	Standard non polar	33892256
(E)-2-Propenyl [3-(2-propenylthio)-2-propenyl] sulfate	C=CCOS(=O)(=O)OC\C=C\SCC=C	1771.6	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)-2-Propenyl [3-(2-propenylthio)-2-propenyl] sulfate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9540000000-8b3054b13c40f30355a8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-2-Propenyl [3-(2-propenylthio)-2-propenyl] sulfate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-2-Propenyl [3-(2-propenylthio)-2-propenyl] sulfate 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)-2-Propenyl [3-(2-propenylthio)-2-propenyl] sulfate 10V, Positive-QTOF	splash10-0h2f-7960000000-37cafe8598093640d64c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2-Propenyl [3-(2-propenylthio)-2-propenyl] sulfate 20V, Positive-QTOF	splash10-0006-9200000000-ad010fe01e51f3cc48c2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2-Propenyl [3-(2-propenylthio)-2-propenyl] sulfate 40V, Positive-QTOF	splash10-0006-9100000000-3fa6052815be7f65580d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2-Propenyl [3-(2-propenylthio)-2-propenyl] sulfate 10V, Negative-QTOF	splash10-052b-4590000000-d79799819d0db9b654a5	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2-Propenyl [3-(2-propenylthio)-2-propenyl] sulfate 20V, Negative-QTOF	splash10-0abi-9840000000-0bd12ac169684094a247	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2-Propenyl [3-(2-propenylthio)-2-propenyl] sulfate 40V, Negative-QTOF	splash10-0wu9-9700000000-226c69dd76af3d5fb34d	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2-Propenyl [3-(2-propenylthio)-2-propenyl] sulfate 10V, Positive-QTOF	splash10-0w29-4960000000-15852d6e4d9eef638802	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2-Propenyl [3-(2-propenylthio)-2-propenyl] sulfate 20V, Positive-QTOF	splash10-000l-9100000000-36a371d6bbf252aff31c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2-Propenyl [3-(2-propenylthio)-2-propenyl] sulfate 40V, Positive-QTOF	splash10-006x-9000000000-1911e906dde33e65cd69	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2-Propenyl [3-(2-propenylthio)-2-propenyl] sulfate 10V, Negative-QTOF	splash10-052b-0090000000-81a573a53104c5421fec	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2-Propenyl [3-(2-propenylthio)-2-propenyl] sulfate 20V, Negative-QTOF	splash10-0a4j-0290000000-9abaf0d4754799ac383c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2-Propenyl [3-(2-propenylthio)-2-propenyl] sulfate 40V, Negative-QTOF	splash10-001i-7900000000-5671d78ff2a01e8d2eea	2021-09-24	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

FDB019068

KNApSAcK ID

Not Available

Chemspider ID

9153086

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10977885

PDB ID

Not Available

ChEBI ID

174286

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)-2-Propenyl [3-(2-propenylthio)-2-propenyl] sulfate (HMDB0039464)

MOL for HMDB0039464 ((E)-2-Propenyl [3-(2-propenylthio)-2-propenyl] sulfate)

3D MOL for HMDB0039464 ((E)-2-Propenyl [3-(2-propenylthio)-2-propenyl] sulfate)

3D SDF for HMDB0039464 ((E)-2-Propenyl [3-(2-propenylthio)-2-propenyl] sulfate)

3D-SDF for HMDB0039464 ((E)-2-Propenyl [3-(2-propenylthio)-2-propenyl] sulfate)

PDB for HMDB0039464 ((E)-2-Propenyl [3-(2-propenylthio)-2-propenyl] sulfate)

3D PDB for HMDB0039464 ((E)-2-Propenyl [3-(2-propenylthio)-2-propenyl] sulfate)

SMILES for HMDB0039464 ((E)-2-Propenyl [3-(2-propenylthio)-2-propenyl] sulfate)

INCHI for HMDB0039464 ((E)-2-Propenyl [3-(2-propenylthio)-2-propenyl] sulfate)

Structure for HMDB0039464 ((E)-2-Propenyl [3-(2-propenylthio)-2-propenyl] sulfate)

3D Structure for HMDB0039464 ((E)-2-Propenyl [3-(2-propenylthio)-2-propenyl] sulfate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra