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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:46:04 UTC

Update Date

2022-03-07 02:53:09 UTC

HMDB ID

HMDB0031870

Secondary Accession Numbers

HMDB31870

Metabolite Identification

Common Name

gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide

Description

gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide has been detected, but not quantified in, several different foods, such as red onion, green onion, onion-family vegetables, garden onion (var.), and garden onions (Allium cepa). This could make gamma-glutamyl-S-(1-propenyl)cysteine sulfoxide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide.

Structure

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

HMDB0031870
     RDKit          3D
gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide
 38 37  0  0  0  0  0  0  0  0999 V2000
    4.7783    0.4626    2.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0572   -0.4297    1.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0539   -0.1828    0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2264   -1.1925   -1.0215 S   0  0  0  0  0  4  0  0  0  0  0  0
    2.6134   -2.4260   -0.4341 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1186   -0.2718   -2.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0366    0.4416   -1.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2313   -0.4824   -0.5747 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1832   -0.5797   -0.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6302    0.1808   -1.7222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0327   -1.5129   -0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4848   -1.4623   -0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2117   -0.2144    0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8138    0.9760   -0.6409 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2746    0.0499    1.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6035   -0.8540    2.2672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9711    1.2975    1.9615 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6754    1.4618   -0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4733    1.4356    0.8181 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4792    2.4083   -1.0364 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8327    1.5044    2.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2619    0.4223    3.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8278    0.1317    2.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5112   -1.3072    1.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5900    0.6864   -0.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7033    0.4804   -2.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6142   -0.9931   -2.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4445    1.0192   -2.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6801   -1.0800    0.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6938   -2.5609   -0.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8205   -1.4099    0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9500   -2.2925    0.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7713   -1.7225   -1.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2922   -0.3984   -0.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2268    1.0776   -1.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8661    1.8415   -0.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5103    2.1298    1.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1271    3.3657   -1.0378 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
  7 18  1  0
 18 19  2  0
 18 20  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  8 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 17 37  1  0
 20 38  1  0
M  END


  Mrv0541 02241210192D          

 20 19  0  0  0  0            999 V2000
   -4.2871   -0.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5719   -0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5719    0.8252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013   -0.4126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7152   -0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4304   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1456   -0.0014    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013    1.2378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7152    0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4304    1.2378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8581   -1.2378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8581   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1429   -0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4276   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7124   -0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7124    0.8252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8595   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5733   -0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2871   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1456    0.8238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7 17  1  0  0  0  0
  7 20  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031870

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C=C\S(=O)CC(NC(=O)CCC(N)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H18N2O6S/c1-2-5-20(19)6-8(11(17)18)13-9(14)4-3-7(12)10(15)16/h2,5,7-8H,3-4,6,12H2,1H3,(H,13,14)(H,15,16)(H,17,18)/b5-2+

> <INCHI_KEY>
LMNDKWXDMBGGAL-GORDUTHDSA-N

> <FORMULA>
C11H18N2O6S

> <MOLECULAR_WEIGHT>
306.335

> <EXACT_MASS>
306.088557008

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
29.67880219125223

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-({1-carboxy-2-[(1E)-prop-1-ene-1-sulfinyl]ethyl}carbamoyl)butanoic acid

> <ALOGPS_LOGP>
-1.57

> <JCHEM_LOGP>
-4.508194583575427

> <ALOGPS_LOGS>
-1.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.563471274140791

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4524948172809977

> <JCHEM_PKA_STRONGEST_BASIC>
9.112052972296548

> <JCHEM_POLAR_SURFACE_AREA>
146.79

> <JCHEM_REFRACTIVITY>
72.0512

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-4-({1-carboxy-2-[(1E)-prop-1-ene-1-sulfinyl]ethyl}carbamoyl)butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031870
     RDKit          3D
gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide
 38 37  0  0  0  0  0  0  0  0999 V2000
    4.7783    0.4626    2.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0572   -0.4297    1.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0539   -0.1828    0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2264   -1.1925   -1.0215 S   0  0  0  0  0  4  0  0  0  0  0  0
    2.6134   -2.4260   -0.4341 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1186   -0.2718   -2.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0366    0.4416   -1.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2313   -0.4824   -0.5747 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1832   -0.5797   -0.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6302    0.1808   -1.7222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0327   -1.5129   -0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4848   -1.4623   -0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2117   -0.2144    0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8138    0.9760   -0.6409 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2746    0.0499    1.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6035   -0.8540    2.2672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9711    1.2975    1.9615 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6754    1.4618   -0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4733    1.4356    0.8181 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4792    2.4083   -1.0364 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8327    1.5044    2.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2619    0.4223    3.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8278    0.1317    2.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5112   -1.3072    1.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5900    0.6864   -0.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7033    0.4804   -2.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6142   -0.9931   -2.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4445    1.0192   -2.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6801   -1.0800    0.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6938   -2.5609   -0.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8205   -1.4099    0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9500   -2.2925    0.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7713   -1.7225   -1.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2922   -0.3984   -0.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2268    1.0776   -1.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8661    1.8415   -0.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5103    2.1298    1.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1271    3.3657   -1.0378 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
  7 18  1  0
 18 19  2  0
 18 20  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  8 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 17 37  1  0
 20 38  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  O   UNK     0      -8.003  -0.770   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -6.668  -0.003   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -6.668   1.540   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       0.002  -0.770   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       1.335  -0.003   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.670  -0.770   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0       4.005  -0.003   0.000  0.00  0.00           S+0
HETATM    8  O   UNK     0       0.002   2.311   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.335   1.540   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.670   2.311   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0      -5.335  -2.311   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -5.335  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.000  -0.003   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.665  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.330  -0.003   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.330   1.540   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.338  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.670  -0.003   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.003  -0.770   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.005   1.538   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2                                                            
CONECT    4    5   15                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6   17   20                                                  
CONECT    8    9                                                            
CONECT    9    5    8   10                                                  
CONECT   10    9                                                            
CONECT   11   12                                                            
CONECT   12    2   11   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15    4   14   16                                                  
CONECT   16   15                                                            
CONECT   17    7   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20    7                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   38    0
END

COMPND    HMDB0031870
HETATM    1  C1  UNL     1       4.778   0.463   2.407  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.057  -0.430   1.455  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.054  -0.183   0.145  1.00  0.00           C  
HETATM    4  S1  UNL     1       3.226  -1.193  -1.021  1.00  0.00           S  
HETATM    5  O1  UNL     1       2.613  -2.426  -0.434  1.00  0.00           O  
HETATM    6  C4  UNL     1       2.119  -0.272  -2.082  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.037   0.442  -1.314  1.00  0.00           C  
HETATM    8  N1  UNL     1       0.231  -0.482  -0.575  1.00  0.00           N  
HETATM    9  C6  UNL     1      -1.183  -0.580  -0.833  1.00  0.00           C  
HETATM   10  O2  UNL     1      -1.630   0.181  -1.722  1.00  0.00           O  
HETATM   11  C7  UNL     1      -2.033  -1.513  -0.095  1.00  0.00           C  
HETATM   12  C8  UNL     1      -3.485  -1.462  -0.321  1.00  0.00           C  
HETATM   13  C9  UNL     1      -4.212  -0.214   0.033  1.00  0.00           C  
HETATM   14  N2  UNL     1      -3.814   0.976  -0.641  1.00  0.00           N  
HETATM   15  C10 UNL     1      -4.275   0.050   1.473  1.00  0.00           C  
HETATM   16  O3  UNL     1      -4.604  -0.854   2.267  1.00  0.00           O  
HETATM   17  O4  UNL     1      -3.971   1.298   1.962  1.00  0.00           O  
HETATM   18  C11 UNL     1       1.675   1.462  -0.423  1.00  0.00           C  
HETATM   19  O5  UNL     1       1.473   1.436   0.818  1.00  0.00           O  
HETATM   20  O6  UNL     1       2.479   2.408  -1.036  1.00  0.00           O  
HETATM   21  H1  UNL     1       4.833   1.504   2.029  1.00  0.00           H  
HETATM   22  H2  UNL     1       4.262   0.422   3.384  1.00  0.00           H  
HETATM   23  H3  UNL     1       5.828   0.132   2.567  1.00  0.00           H  
HETATM   24  H4  UNL     1       3.511  -1.307   1.783  1.00  0.00           H  
HETATM   25  H5  UNL     1       4.590   0.686  -0.216  1.00  0.00           H  
HETATM   26  H6  UNL     1       2.703   0.480  -2.622  1.00  0.00           H  
HETATM   27  H7  UNL     1       1.614  -0.993  -2.757  1.00  0.00           H  
HETATM   28  H8  UNL     1       0.445   1.019  -2.054  1.00  0.00           H  
HETATM   29  H9  UNL     1       0.680  -1.080   0.149  1.00  0.00           H  
HETATM   30  H10 UNL     1      -1.694  -2.561  -0.365  1.00  0.00           H  
HETATM   31  H11 UNL     1      -1.820  -1.410   0.995  1.00  0.00           H  
HETATM   32  H12 UNL     1      -3.950  -2.292   0.286  1.00  0.00           H  
HETATM   33  H13 UNL     1      -3.771  -1.723  -1.370  1.00  0.00           H  
HETATM   34  H14 UNL     1      -5.292  -0.398  -0.294  1.00  0.00           H  
HETATM   35  H15 UNL     1      -4.227   1.078  -1.587  1.00  0.00           H  
HETATM   36  H16 UNL     1      -3.866   1.841  -0.065  1.00  0.00           H  
HETATM   37  H17 UNL     1      -4.510   2.130   1.851  1.00  0.00           H  
HETATM   38  H18 UNL     1       2.127   3.366  -1.038  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3    3   24
CONECT    3    4   25
CONECT    4    5    5    6
CONECT    6    7   26   27
CONECT    7    8   18   28
CONECT    8    9   29
CONECT    9   10   10   11
CONECT   11   12   30   31
CONECT   12   13   32   33
CONECT   13   14   15   34
CONECT   14   35   36
CONECT   15   16   16   17
CONECT   17   37
CONECT   18   19   19   20
CONECT   20   38
END

HMDB0031870
     RDKit          3D
gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide
 38 37  0  0  0  0  0  0  0  0999 V2000
    4.7783    0.4626    2.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0572   -0.4297    1.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0539   -0.1828    0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2264   -1.1925   -1.0215 S   0  0  0  0  0  4  0  0  0  0  0  0
    2.6134   -2.4260   -0.4341 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1186   -0.2718   -2.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0366    0.4416   -1.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2313   -0.4824   -0.5747 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1832   -0.5797   -0.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6302    0.1808   -1.7222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0327   -1.5129   -0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4848   -1.4623   -0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2117   -0.2144    0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8138    0.9760   -0.6409 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2746    0.0499    1.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6035   -0.8540    2.2672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9711    1.2975    1.9615 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6754    1.4618   -0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4733    1.4356    0.8181 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4792    2.4083   -1.0364 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8327    1.5044    2.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2619    0.4223    3.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8278    0.1317    2.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5112   -1.3072    1.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5900    0.6864   -0.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7033    0.4804   -2.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6142   -0.9931   -2.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4445    1.0192   -2.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6801   -1.0800    0.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6938   -2.5609   -0.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8205   -1.4099    0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9500   -2.2925    0.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7713   -1.7225   -1.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2922   -0.3984   -0.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2268    1.0776   -1.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8661    1.8415   -0.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5103    2.1298    1.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1271    3.3657   -1.0378 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
  7 18  1  0
 18 19  2  0
 18 20  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  8 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 17 37  1  0
 20 38  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
g-Glutamyl-S-(1-propenyl)cysteine sulfoxide	Generator
g-Glutamyl-S-(1-propenyl)cysteine sulphoxide	Generator
gamma-Glutamyl-S-(1-propenyl)cysteine sulphoxide	Generator
Γ-glutamyl-S-(1-propenyl)cysteine sulfoxide	Generator
Γ-glutamyl-S-(1-propenyl)cysteine sulphoxide	Generator
2-Amino-4-({1-carboxy-2-[(1E)-prop-1-ene-1-sulfinyl]ethyl}-C-hydroxycarbonimidoyl)butanoate	Generator
2-Amino-4-({1-carboxy-2-[(1E)-prop-1-ene-1-sulphinyl]ethyl}-C-hydroxycarbonimidoyl)butanoate	Generator
2-Amino-4-({1-carboxy-2-[(1E)-prop-1-ene-1-sulphinyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid	Generator

Chemical Formula

C₁₁H₁₈N₂O₆S

Average Molecular Weight

306.335

Monoisotopic Molecular Weight

306.088557008

IUPAC Name

2-amino-4-({1-carboxy-2-[(1E)-prop-1-ene-1-sulfinyl]ethyl}carbamoyl)butanoic acid

Traditional Name

2-amino-4-({1-carboxy-2-[(1E)-prop-1-ene-1-sulfinyl]ethyl}carbamoyl)butanoic acid

CAS Registry Number

Not Available

SMILES

C\C=C\S(=O)CC(NC(=O)CCC(N)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C11H18N2O6S/c1-2-5-20(19)6-8(11(17)18)13-9(14)4-3-7(12)10(15)16/h2,5,7-8H,3-4,6,12H2,1H3,(H,13,14)(H,15,16)(H,17,18)/b5-2+

InChI Key

LMNDKWXDMBGGAL-GORDUTHDSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Gamma-glutamyl alpha-amino acid
Glutamine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid
Alpha-amino acid or derivatives
Dicarboxylic acid or derivatives
Fatty acyl
Fatty amide
N-acyl-amine
Amino acid or derivatives
Carboxamide group
Amino acid
Sulfoxide
Secondary carboxylic acid amide
Carboxylic acid
Sulfinyl compound
Organosulfur compound
Primary aliphatic amine
Primary amine
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Amine
Organic oxygen compound
Organooxygen compound
Organonitrogen 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: HMDB0031870)
Cytoplasm (HMDB: HMDB0031870)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031870)

Source

Endogenous

Endogenous (HMDB: HMDB0031870)

Plant

Plant (HMDB: HMDB0031870)

Exogenous

Food

Food (HMDB: HMDB0031870)

Vegetable

Onion-family vegetable

Allium (FooDB: FOOD00005)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Herb and spice

Herb

Welsh onion (FooDB: FOOD00241)
Soft-necked garlic (FooDB: FOOD00850)

Process

Not Available

Role

Not Available

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	10.9 g/L	ALOGPS
logP	-1.6	ALOGPS
logP	-4.5	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	1.45	ChemAxon
pKa (Strongest Basic)	9.11	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	146.79 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	72.05 m³·mol⁻¹	ChemAxon
Polarizability	29.68 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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
DeepCCS	[M+H]+	166.504	30932474
DeepCCS	[M-H]-	164.146	30932474
DeepCCS	[M-2H]-	197.032	30932474
DeepCCS	[M+Na]+	172.597	30932474
AllCCS	[M+H]+	167.9	32859911
AllCCS	[M+H-H2O]+	165.1	32859911
AllCCS	[M+NH4]+	170.5	32859911
AllCCS	[M+Na]+	171.2	32859911
AllCCS	[M-H]-	165.8	32859911
AllCCS	[M+Na-2H]-	166.2	32859911
AllCCS	[M+HCOO]-	166.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide	C\C=C\S(=O)CC(NC(=O)CCC(N)C(O)=O)C(O)=O	4037.3	Standard polar	33892256
gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide	C\C=C\S(=O)CC(NC(=O)CCC(N)C(O)=O)C(O)=O	2179.7	Standard non polar	33892256
gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide	C\C=C\S(=O)CC(NC(=O)CCC(N)C(O)=O)C(O)=O	2805.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide,1TMS,isomer #1	C/C=C/S(=O)CC(NC(=O)CCC(N)C(=O)O[Si](C)(C)C)C(=O)O	2602.6	Semi standard non polar	33892256
gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide,1TMS,isomer #2	C/C=C/S(=O)CC(NC(=O)CCC(N)C(=O)O)C(=O)O[Si](C)(C)C	2594.7	Semi standard non polar	33892256
gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide,1TMS,isomer #3	C/C=C/S(=O)CC(NC(=O)CCC(N[Si](C)(C)C)C(=O)O)C(=O)O	2668.4	Semi standard non polar	33892256
gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide,1TMS,isomer #4	C/C=C/S(=O)CC(C(=O)O)N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C	2597.5	Semi standard non polar	33892256
gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide,2TMS,isomer #1	C/C=C/S(=O)CC(NC(=O)CCC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2565.3	Semi standard non polar	33892256
gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide,2TMS,isomer #2	C/C=C/S(=O)CC(NC(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	2655.6	Semi standard non polar	33892256
gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide,2TMS,isomer #3	C/C=C/S(=O)CC(C(=O)O)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2571.7	Semi standard non polar	33892256
gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide,2TMS,isomer #4	C/C=C/S(=O)CC(NC(=O)CCC(N[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C	2650.9	Semi standard non polar	33892256
gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide,2TMS,isomer #5	C/C=C/S(=O)CC(C(=O)O[Si](C)(C)C)N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C	2574.5	Semi standard non polar	33892256
gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide,2TMS,isomer #6	C/C=C/S(=O)CC(C(=O)O)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2654.3	Semi standard non polar	33892256
gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide,2TMS,isomer #7	C/C=C/S(=O)CC(NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2815.2	Semi standard non polar	33892256
gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide,3TMS,isomer #1	C/C=C/S(=O)CC(NC(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2606.8	Semi standard non polar	33892256
gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide,3TMS,isomer #1	C/C=C/S(=O)CC(NC(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3144.8	Standard non polar	33892256
gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide,3TMS,isomer #2	C/C=C/S(=O)CC(C(=O)O[Si](C)(C)C)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2532.8	Semi standard non polar	33892256
gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide,3TMS,isomer #2	C/C=C/S(=O)CC(C(=O)O[Si](C)(C)C)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3104.7	Standard non polar	33892256
gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide,3TMS,isomer #3	C/C=C/S(=O)CC(C(=O)O)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2619.6	Semi standard non polar	33892256
gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide,3TMS,isomer #3	C/C=C/S(=O)CC(C(=O)O)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3185.3	Standard non polar	33892256
gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide,3TMS,isomer #4	C/C=C/S(=O)CC(NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2779.2	Semi standard non polar	33892256
gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide,3TMS,isomer #4	C/C=C/S(=O)CC(NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3304.7	Standard non polar	33892256
gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide,3TMS,isomer #5	C/C=C/S(=O)CC(C(=O)O[Si](C)(C)C)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2621.9	Semi standard non polar	33892256
gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide,3TMS,isomer #5	C/C=C/S(=O)CC(C(=O)O[Si](C)(C)C)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3169.6	Standard non polar	33892256
gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide,3TMS,isomer #6	C/C=C/S(=O)CC(NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2782.8	Semi standard non polar	33892256
gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide,3TMS,isomer #6	C/C=C/S(=O)CC(NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3233.0	Standard non polar	33892256
gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide,3TMS,isomer #7	C/C=C/S(=O)CC(C(=O)O)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2767.6	Semi standard non polar	33892256
gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide,3TMS,isomer #7	C/C=C/S(=O)CC(C(=O)O)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3266.4	Standard non polar	33892256
gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide,4TMS,isomer #1	C/C=C/S(=O)CC(C(=O)O[Si](C)(C)C)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2558.5	Semi standard non polar	33892256
gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide,4TMS,isomer #1	C/C=C/S(=O)CC(C(=O)O[Si](C)(C)C)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3211.5	Standard non polar	33892256
gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide,4TMS,isomer #2	C/C=C/S(=O)CC(NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2738.5	Semi standard non polar	33892256
gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide,4TMS,isomer #2	C/C=C/S(=O)CC(NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3295.1	Standard non polar	33892256
gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide,4TMS,isomer #3	C/C=C/S(=O)CC(C(=O)O)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2756.8	Semi standard non polar	33892256
gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide,4TMS,isomer #3	C/C=C/S(=O)CC(C(=O)O)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3284.5	Standard non polar	33892256
gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide,4TMS,isomer #4	C/C=C/S(=O)CC(C(=O)O[Si](C)(C)C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2768.5	Semi standard non polar	33892256
gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide,4TMS,isomer #4	C/C=C/S(=O)CC(C(=O)O[Si](C)(C)C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3277.3	Standard non polar	33892256
gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide,5TMS,isomer #1	C/C=C/S(=O)CC(C(=O)O[Si](C)(C)C)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2747.0	Semi standard non polar	33892256
gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide,5TMS,isomer #1	C/C=C/S(=O)CC(C(=O)O[Si](C)(C)C)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3318.8	Standard non polar	33892256
gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide,1TBDMS,isomer #1	C/C=C/S(=O)CC(NC(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2845.3	Semi standard non polar	33892256
gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide,1TBDMS,isomer #2	C/C=C/S(=O)CC(NC(=O)CCC(N)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2845.7	Semi standard non polar	33892256
gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide,1TBDMS,isomer #3	C/C=C/S(=O)CC(NC(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O	2895.0	Semi standard non polar	33892256
gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide,1TBDMS,isomer #4	C/C=C/S(=O)CC(C(=O)O)N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C(C)(C)C	2856.9	Semi standard non polar	33892256
gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide,2TBDMS,isomer #1	C/C=C/S(=O)CC(NC(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3023.3	Semi standard non polar	33892256
gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide,2TBDMS,isomer #2	C/C=C/S(=O)CC(NC(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3087.6	Semi standard non polar	33892256
gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide,2TBDMS,isomer #3	C/C=C/S(=O)CC(C(=O)O)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3049.6	Semi standard non polar	33892256
gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide,2TBDMS,isomer #4	C/C=C/S(=O)CC(NC(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3097.2	Semi standard non polar	33892256
gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide,2TBDMS,isomer #5	C/C=C/S(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C(C)(C)C	3047.7	Semi standard non polar	33892256
gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide,2TBDMS,isomer #6	C/C=C/S(=O)CC(C(=O)O)N(C(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3117.8	Semi standard non polar	33892256
gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide,2TBDMS,isomer #7	C/C=C/S(=O)CC(NC(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3222.6	Semi standard non polar	33892256
gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide,3TBDMS,isomer #1	C/C=C/S(=O)CC(NC(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3263.8	Semi standard non polar	33892256
gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide,3TBDMS,isomer #1	C/C=C/S(=O)CC(NC(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3859.4	Standard non polar	33892256
gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide,3TBDMS,isomer #2	C/C=C/S(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3240.6	Semi standard non polar	33892256
gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide,3TBDMS,isomer #2	C/C=C/S(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3742.8	Standard non polar	33892256
gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide,3TBDMS,isomer #3	C/C=C/S(=O)CC(C(=O)O)N(C(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3290.7	Semi standard non polar	33892256
gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide,3TBDMS,isomer #3	C/C=C/S(=O)CC(C(=O)O)N(C(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3785.4	Standard non polar	33892256
gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide,3TBDMS,isomer #4	C/C=C/S(=O)CC(NC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3440.0	Semi standard non polar	33892256
gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide,3TBDMS,isomer #4	C/C=C/S(=O)CC(NC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3942.0	Standard non polar	33892256
gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide,3TBDMS,isomer #5	C/C=C/S(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3297.1	Semi standard non polar	33892256
gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide,3TBDMS,isomer #5	C/C=C/S(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3770.2	Standard non polar	33892256
gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide,3TBDMS,isomer #6	C/C=C/S(=O)CC(NC(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3441.2	Semi standard non polar	33892256
gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide,3TBDMS,isomer #6	C/C=C/S(=O)CC(NC(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3837.2	Standard non polar	33892256
gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide,3TBDMS,isomer #7	C/C=C/S(=O)CC(C(=O)O)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3453.8	Semi standard non polar	33892256
gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide,3TBDMS,isomer #7	C/C=C/S(=O)CC(C(=O)O)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3789.2	Standard non polar	33892256
gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide,4TBDMS,isomer #1	C/C=C/S(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3460.7	Semi standard non polar	33892256
gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide,4TBDMS,isomer #1	C/C=C/S(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3982.3	Standard non polar	33892256
gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide,4TBDMS,isomer #2	C/C=C/S(=O)CC(NC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3628.4	Semi standard non polar	33892256
gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide,4TBDMS,isomer #2	C/C=C/S(=O)CC(NC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4093.3	Standard non polar	33892256
gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide,4TBDMS,isomer #3	C/C=C/S(=O)CC(C(=O)O)N(C(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3664.3	Semi standard non polar	33892256
gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide,4TBDMS,isomer #3	C/C=C/S(=O)CC(C(=O)O)N(C(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3995.6	Standard non polar	33892256
gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide,4TBDMS,isomer #4	C/C=C/S(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3664.6	Semi standard non polar	33892256
gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide,4TBDMS,isomer #4	C/C=C/S(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3978.3	Standard non polar	33892256
gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide,5TBDMS,isomer #1	C/C=C/S(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3864.0	Semi standard non polar	33892256
gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide,5TBDMS,isomer #1	C/C=C/S(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4188.9	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0h36-9480000000-ecb4a385426e035fd7b4	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide GC-MS (2 TMS) - 70eV, Positive	splash10-0109-9434100000-746f6cf78fcdd6b9d6bd	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide 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 - gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide 10V, Positive-QTOF	splash10-06vl-1892000000-f08cb628e6b8a9ce938c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide 20V, Positive-QTOF	splash10-004l-4950000000-fd34ef80d7daff85b665	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide 40V, Positive-QTOF	splash10-0f6x-9800000000-3bcc56b1015f486f7321	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide 10V, Negative-QTOF	splash10-0a4r-3296000000-452c8290ba61e3963615	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide 20V, Negative-QTOF	splash10-000i-9471000000-10c4baf707e90946d505	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide 40V, Negative-QTOF	splash10-0019-9500000000-99b9fdfd5569838c71d4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide 10V, Negative-QTOF	splash10-0002-0940000000-449ad284f39ae6b4bbde	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide 20V, Negative-QTOF	splash10-000i-9210000000-948509bbd578e14ce7f0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide 40V, Negative-QTOF	splash10-000i-9000000000-7debb6604fd0127fcaa0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide 10V, Positive-QTOF	splash10-0a4i-0389000000-13edcb801ed6be9ab145	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide 20V, Positive-QTOF	splash10-001r-3920000000-ced5eba4a7a3b9092c40	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide 40V, Positive-QTOF	splash10-001i-9800000000-9e29b25e73ea1486532f	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	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

FDB008555

KNApSAcK ID

Not Available

Chemspider ID

13392987

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

18410556

PDB ID

Not Available

ChEBI ID

168106

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 gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide (HMDB0031870)

MOL for HMDB0031870 (gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide)

3D MOL for HMDB0031870 (gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide)

3D SDF for HMDB0031870 (gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide)

3D-SDF for HMDB0031870 (gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide)

PDB for HMDB0031870 (gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide)

3D PDB for HMDB0031870 (gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide)

SMILES for HMDB0031870 (gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide)

INCHI for HMDB0031870 (gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide)

Structure for HMDB0031870 (gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide)

3D Structure for HMDB0031870 (gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra