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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:27:21 UTC

Update Date

2022-03-07 02:56:04 UTC

HMDB ID

HMDB0039096

Secondary Accession Numbers

HMDB39096

Metabolite Identification

Common Name

N-gamma-Glutamyl-S-propylcysteine

Description

N-gamma-Glutamyl-S-propylcysteine 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. N-gamma-Glutamyl-S-propylcysteine has been detected, but not quantified in, several different foods, such as red onion, chives (Allium schoenoprasum), garlics (Allium sativum), onion-family vegetables, and soft-necked garlics (Allium sativum L. var. sativum). This could make N-gamma-glutamyl-S-propylcysteine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on N-gamma-Glutamyl-S-propylcysteine.

Structure

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

HMDB0039096
     RDKit          3D
N-gamma-Glutamyl-S-propylcysteine
 39 38  0  0  0  0  0  0  0  0999 V2000
   -5.7951    1.4083   -0.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5680    0.7421   -1.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3109    1.5961   -1.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8989    0.7138   -1.8103 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4564   -0.7666   -0.9224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9395   -0.5216    0.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.3001    0.4775 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5257   -0.2189    0.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6090   -1.4247    1.1286 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7373    0.6193    0.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9872   -0.1512    1.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3221   -1.2309    0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5729   -1.8528    0.5509 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5209   -0.7629   -1.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6185   -0.8953   -1.8359 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4744   -0.1729   -1.9472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9767   -0.0402    1.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7692    1.0046    2.0783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1710   -0.7292    1.5316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6016    2.0732    0.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5417    0.6588   -0.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3132    1.9478   -1.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6896    0.6147   -2.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4210   -0.2422   -0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2312    1.8593   -0.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4756    2.4876   -1.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2794   -1.5174   -0.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6383   -1.2703   -1.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6230   -1.5479    0.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1550    1.3067    0.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8530    1.1602   -0.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6608    1.4100    1.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9447   -0.6514    2.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8807    0.5339    1.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5316   -2.0336    0.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6273   -1.9140    1.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7004   -2.7973    0.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6723    0.6623   -2.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9320   -0.3573    2.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
  6 17  1  0
 17 18  2  0
 17 19  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  7 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 16 38  1  0
 19 39  1  0
M  END

  Mrv0541 02241209462D          

 19 18  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   -0.4140    0.0000 C   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
  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  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039096

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCSCC(NC(=O)CCC(N)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H20N2O5S/c1-2-5-19-6-8(11(17)18)13-9(14)4-3-7(12)10(15)16/h7-8H,2-6,12H2,1H3,(H,13,14)(H,15,16)(H,17,18)

> <INCHI_KEY>
MTFUIXBAXHURMH-UHFFFAOYSA-N

> <FORMULA>
C11H20N2O5S

> <MOLECULAR_WEIGHT>
292.352

> <EXACT_MASS>
292.10929245

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
30.087660186381214

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-{[1-carboxy-2-(propylsulfanyl)ethyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-2.37

> <JCHEM_LOGP>
-2.583059382152851

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.9640352002496697

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7817338685778967

> <JCHEM_PKA_STRONGEST_BASIC>
9.31205954943955

> <JCHEM_POLAR_SURFACE_AREA>
129.72

> <JCHEM_REFRACTIVITY>
70.28420000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.93e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-4-{[1-carboxy-2-(propylsulfanyl)ethyl]carbamoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039096
     RDKit          3D
N-gamma-Glutamyl-S-propylcysteine
 39 38  0  0  0  0  0  0  0  0999 V2000
   -5.7951    1.4083   -0.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5680    0.7421   -1.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3109    1.5961   -1.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8989    0.7138   -1.8103 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4564   -0.7666   -0.9224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9395   -0.5216    0.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.3001    0.4775 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5257   -0.2189    0.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6090   -1.4247    1.1286 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7373    0.6193    0.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9872   -0.1512    1.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3221   -1.2309    0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5729   -1.8528    0.5509 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5209   -0.7629   -1.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6185   -0.8953   -1.8359 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4744   -0.1729   -1.9472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9767   -0.0402    1.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7692    1.0046    2.0783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1710   -0.7292    1.5316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6016    2.0732    0.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5417    0.6588   -0.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3132    1.9478   -1.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6896    0.6147   -2.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4210   -0.2422   -0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2312    1.8593   -0.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4756    2.4876   -1.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2794   -1.5174   -0.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6383   -1.2703   -1.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6230   -1.5479    0.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1550    1.3067    0.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8530    1.1602   -0.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6608    1.4100    1.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9447   -0.6514    2.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8807    0.5339    1.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5316   -2.0336    0.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6273   -1.9140    1.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7004   -2.7973    0.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6723    0.6623   -2.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9320   -0.3573    2.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
  6 17  1  0
 17 18  2  0
 17 19  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  7 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 16 38  1  0
 19 39  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  -0.773   0.000  0.00  0.00           C+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                                                       
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                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   36    0
END

COMPND    HMDB0039096
HETATM    1  C1  UNL     1      -5.795   1.408  -0.819  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.568   0.742  -1.342  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.311   1.596  -1.155  1.00  0.00           C  
HETATM    4  S1  UNL     1      -1.899   0.714  -1.810  1.00  0.00           S  
HETATM    5  C4  UNL     1      -1.456  -0.767  -0.922  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.939  -0.522   0.484  1.00  0.00           C  
HETATM    7  N1  UNL     1       0.238   0.300   0.478  1.00  0.00           N  
HETATM    8  C6  UNL     1       1.526  -0.219   0.819  1.00  0.00           C  
HETATM    9  O1  UNL     1       1.609  -1.425   1.129  1.00  0.00           O  
HETATM   10  C7  UNL     1       2.737   0.619   0.813  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.987  -0.151   1.085  1.00  0.00           C  
HETATM   12  C9  UNL     1       4.322  -1.231   0.111  1.00  0.00           C  
HETATM   13  N2  UNL     1       5.573  -1.853   0.551  1.00  0.00           N  
HETATM   14  C10 UNL     1       4.521  -0.763  -1.273  1.00  0.00           C  
HETATM   15  O2  UNL     1       5.619  -0.895  -1.836  1.00  0.00           O  
HETATM   16  O3  UNL     1       3.474  -0.173  -1.947  1.00  0.00           O  
HETATM   17  C11 UNL     1      -1.977  -0.040   1.405  1.00  0.00           C  
HETATM   18  O4  UNL     1      -1.769   1.005   2.078  1.00  0.00           O  
HETATM   19  O5  UNL     1      -3.171  -0.729   1.532  1.00  0.00           O  
HETATM   20  H1  UNL     1      -5.602   2.073   0.058  1.00  0.00           H  
HETATM   21  H2  UNL     1      -6.542   0.659  -0.438  1.00  0.00           H  
HETATM   22  H3  UNL     1      -6.313   1.948  -1.641  1.00  0.00           H  
HETATM   23  H4  UNL     1      -4.690   0.615  -2.458  1.00  0.00           H  
HETATM   24  H5  UNL     1      -4.421  -0.242  -0.858  1.00  0.00           H  
HETATM   25  H6  UNL     1      -3.231   1.859  -0.097  1.00  0.00           H  
HETATM   26  H7  UNL     1      -3.476   2.488  -1.814  1.00  0.00           H  
HETATM   27  H8  UNL     1      -2.279  -1.517  -0.858  1.00  0.00           H  
HETATM   28  H9  UNL     1      -0.638  -1.270  -1.474  1.00  0.00           H  
HETATM   29  H10 UNL     1      -0.623  -1.548   0.839  1.00  0.00           H  
HETATM   30  H11 UNL     1       0.155   1.307   0.217  1.00  0.00           H  
HETATM   31  H12 UNL     1       2.853   1.160  -0.169  1.00  0.00           H  
HETATM   32  H13 UNL     1       2.661   1.410   1.614  1.00  0.00           H  
HETATM   33  H14 UNL     1       3.945  -0.651   2.097  1.00  0.00           H  
HETATM   34  H15 UNL     1       4.881   0.534   1.158  1.00  0.00           H  
HETATM   35  H16 UNL     1       3.532  -2.034   0.093  1.00  0.00           H  
HETATM   36  H17 UNL     1       5.627  -1.914   1.582  1.00  0.00           H  
HETATM   37  H18 UNL     1       5.700  -2.797   0.085  1.00  0.00           H  
HETATM   38  H19 UNL     1       3.672   0.662  -2.516  1.00  0.00           H  
HETATM   39  H20 UNL     1      -3.932  -0.357   2.082  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3   23   24
CONECT    3    4   25   26
CONECT    4    5
CONECT    5    6   27   28
CONECT    6    7   17   29
CONECT    7    8   30
CONECT    8    9    9   10
CONECT   10   11   31   32
CONECT   11   12   33   34
CONECT   12   13   14   35
CONECT   13   36   37
CONECT   14   15   15   16
CONECT   16   38
CONECT   17   18   18   19
CONECT   19   39
END

HMDB0039096
     RDKit          3D
N-gamma-Glutamyl-S-propylcysteine
 39 38  0  0  0  0  0  0  0  0999 V2000
   -5.7951    1.4083   -0.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5680    0.7421   -1.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3109    1.5961   -1.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8989    0.7138   -1.8103 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4564   -0.7666   -0.9224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9395   -0.5216    0.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.3001    0.4775 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5257   -0.2189    0.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6090   -1.4247    1.1286 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7373    0.6193    0.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9872   -0.1512    1.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3221   -1.2309    0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5729   -1.8528    0.5509 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5209   -0.7629   -1.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6185   -0.8953   -1.8359 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4744   -0.1729   -1.9472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9767   -0.0402    1.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7692    1.0046    2.0783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1710   -0.7292    1.5316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6016    2.0732    0.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5417    0.6588   -0.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3132    1.9478   -1.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6896    0.6147   -2.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4210   -0.2422   -0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2312    1.8593   -0.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4756    2.4876   -1.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2794   -1.5174   -0.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6383   -1.2703   -1.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6230   -1.5479    0.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1550    1.3067    0.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8530    1.1602   -0.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6608    1.4100    1.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9447   -0.6514    2.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8807    0.5339    1.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5316   -2.0336    0.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6273   -1.9140    1.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7004   -2.7973    0.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6723    0.6623   -2.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9320   -0.3573    2.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
  6 17  1  0
 17 18  2  0
 17 19  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  7 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 16 38  1  0
 19 39  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
N-g-Glutamyl-S-propylcysteine	Generator
N-Γ-glutamyl-S-propylcysteine	Generator
2-Amino-4-{[1-carboxy-2-(propylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}butanoate	Generator
2-Amino-4-{[1-carboxy-2-(propylsulphanyl)ethyl]-C-hydroxycarbonimidoyl}butanoate	Generator
2-Amino-4-{[1-carboxy-2-(propylsulphanyl)ethyl]-C-hydroxycarbonimidoyl}butanoic acid	Generator

Chemical Formula

C₁₁H₂₀N₂O₅S

Average Molecular Weight

292.352

Monoisotopic Molecular Weight

292.10929245

IUPAC Name

2-amino-4-{[1-carboxy-2-(propylsulfanyl)ethyl]carbamoyl}butanoic acid

Traditional Name

2-amino-4-{[1-carboxy-2-(propylsulfanyl)ethyl]carbamoyl}butanoic acid

CAS Registry Number

91212-00-9

SMILES

CCCSCC(NC(=O)CCC(N)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C11H20N2O5S/c1-2-5-19-6-8(11(17)18)13-9(14)4-3-7(12)10(15)16/h7-8H,2-6,12H2,1H3,(H,13,14)(H,15,16)(H,17,18)

InChI Key

MTFUIXBAXHURMH-UHFFFAOYSA-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
Cysteine or derivatives
Alpha-amino acid
Alpha-amino acid or derivatives
N-acyl-amine
Fatty amide
Dicarboxylic acid or derivatives
Fatty acid
Fatty acyl
Secondary carboxylic acid amide
Amino acid or derivatives
Amino acid
Carboxamide group
Thioether
Sulfenyl compound
Dialkylthioether
Carboxylic acid
Organic nitrogen compound
Organonitrogen compound
Primary aliphatic amine
Organooxygen compound
Organosulfur compound
Primary amine
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Amine
Organic oxygen 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: HMDB0039096)
Cytoplasm (HMDB: HMDB0039096)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039096)

Source

Exogenous

Exogenous (HMDB: HMDB0039096)

Food

Food (HMDB: HMDB0039096)

Herb and spice

Herb

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: HMDB0039096)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0039096)

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	1.93 g/L	ALOGPS
logP	-2.4	ALOGPS
logP	-2.6	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	1.78	ChemAxon
pKa (Strongest Basic)	9.31	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	129.72 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	70.28 m³·mol⁻¹	ChemAxon
Polarizability	30.09 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
DarkChem	[M+H]+	169.733	31661259
DarkChem	[M-H]-	164.623	31661259
DeepCCS	[M+H]+	167.369	30932474
DeepCCS	[M-H]-	164.675	30932474
DeepCCS	[M-2H]-	198.672	30932474
DeepCCS	[M+Na]+	175.116	30932474
AllCCS	[M+H]+	165.5	32859911
AllCCS	[M+H-H2O]+	162.7	32859911
AllCCS	[M+NH4]+	168.1	32859911
AllCCS	[M+Na]+	168.8	32859911
AllCCS	[M-H]-	165.1	32859911
AllCCS	[M+Na-2H]-	165.7	32859911
AllCCS	[M+HCOO]-	166.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-gamma-Glutamyl-S-propylcysteine	CCCSCC(NC(=O)CCC(N)C(O)=O)C(O)=O	3671.1	Standard polar	33892256
N-gamma-Glutamyl-S-propylcysteine	CCCSCC(NC(=O)CCC(N)C(O)=O)C(O)=O	2193.1	Standard non polar	33892256
N-gamma-Glutamyl-S-propylcysteine	CCCSCC(NC(=O)CCC(N)C(O)=O)C(O)=O	2625.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-gamma-Glutamyl-S-propylcysteine,1TMS,isomer #1	CCCSCC(NC(=O)CCC(N)C(=O)O[Si](C)(C)C)C(=O)O	2471.2	Semi standard non polar	33892256
N-gamma-Glutamyl-S-propylcysteine,1TMS,isomer #2	CCCSCC(NC(=O)CCC(N)C(=O)O)C(=O)O[Si](C)(C)C	2463.3	Semi standard non polar	33892256
N-gamma-Glutamyl-S-propylcysteine,1TMS,isomer #3	CCCSCC(NC(=O)CCC(N[Si](C)(C)C)C(=O)O)C(=O)O	2557.3	Semi standard non polar	33892256
N-gamma-Glutamyl-S-propylcysteine,1TMS,isomer #4	CCCSCC(C(=O)O)N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C	2481.0	Semi standard non polar	33892256
N-gamma-Glutamyl-S-propylcysteine,2TMS,isomer #1	CCCSCC(NC(=O)CCC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2471.2	Semi standard non polar	33892256
N-gamma-Glutamyl-S-propylcysteine,2TMS,isomer #2	CCCSCC(NC(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	2541.0	Semi standard non polar	33892256
N-gamma-Glutamyl-S-propylcysteine,2TMS,isomer #3	CCCSCC(C(=O)O)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2489.3	Semi standard non polar	33892256
N-gamma-Glutamyl-S-propylcysteine,2TMS,isomer #4	CCCSCC(NC(=O)CCC(N[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C	2544.5	Semi standard non polar	33892256
N-gamma-Glutamyl-S-propylcysteine,2TMS,isomer #5	CCCSCC(C(=O)O[Si](C)(C)C)N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C	2483.0	Semi standard non polar	33892256
N-gamma-Glutamyl-S-propylcysteine,2TMS,isomer #6	CCCSCC(C(=O)O)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2548.0	Semi standard non polar	33892256
N-gamma-Glutamyl-S-propylcysteine,2TMS,isomer #7	CCCSCC(NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2690.8	Semi standard non polar	33892256
N-gamma-Glutamyl-S-propylcysteine,3TMS,isomer #1	CCCSCC(NC(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2535.6	Semi standard non polar	33892256
N-gamma-Glutamyl-S-propylcysteine,3TMS,isomer #1	CCCSCC(NC(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2493.7	Standard non polar	33892256
N-gamma-Glutamyl-S-propylcysteine,3TMS,isomer #2	CCCSCC(C(=O)O[Si](C)(C)C)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2457.5	Semi standard non polar	33892256
N-gamma-Glutamyl-S-propylcysteine,3TMS,isomer #2	CCCSCC(C(=O)O[Si](C)(C)C)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2513.2	Standard non polar	33892256
N-gamma-Glutamyl-S-propylcysteine,3TMS,isomer #3	CCCSCC(C(=O)O)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2524.2	Semi standard non polar	33892256
N-gamma-Glutamyl-S-propylcysteine,3TMS,isomer #3	CCCSCC(C(=O)O)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2550.1	Standard non polar	33892256
N-gamma-Glutamyl-S-propylcysteine,3TMS,isomer #4	CCCSCC(NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2664.2	Semi standard non polar	33892256
N-gamma-Glutamyl-S-propylcysteine,3TMS,isomer #4	CCCSCC(NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2539.2	Standard non polar	33892256
N-gamma-Glutamyl-S-propylcysteine,3TMS,isomer #5	CCCSCC(C(=O)O[Si](C)(C)C)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2529.2	Semi standard non polar	33892256
N-gamma-Glutamyl-S-propylcysteine,3TMS,isomer #5	CCCSCC(C(=O)O[Si](C)(C)C)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2516.6	Standard non polar	33892256
N-gamma-Glutamyl-S-propylcysteine,3TMS,isomer #6	CCCSCC(NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2677.4	Semi standard non polar	33892256
N-gamma-Glutamyl-S-propylcysteine,3TMS,isomer #6	CCCSCC(NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2559.2	Standard non polar	33892256
N-gamma-Glutamyl-S-propylcysteine,3TMS,isomer #7	CCCSCC(C(=O)O)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2658.7	Semi standard non polar	33892256
N-gamma-Glutamyl-S-propylcysteine,3TMS,isomer #7	CCCSCC(C(=O)O)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2622.3	Standard non polar	33892256
N-gamma-Glutamyl-S-propylcysteine,4TMS,isomer #1	CCCSCC(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	2497.1	Semi standard non polar	33892256
N-gamma-Glutamyl-S-propylcysteine,4TMS,isomer #1	CCCSCC(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	2577.2	Standard non polar	33892256
N-gamma-Glutamyl-S-propylcysteine,4TMS,isomer #2	CCCSCC(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	2645.3	Semi standard non polar	33892256
N-gamma-Glutamyl-S-propylcysteine,4TMS,isomer #2	CCCSCC(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	2588.5	Standard non polar	33892256
N-gamma-Glutamyl-S-propylcysteine,4TMS,isomer #3	CCCSCC(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	2653.2	Semi standard non polar	33892256
N-gamma-Glutamyl-S-propylcysteine,4TMS,isomer #3	CCCSCC(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	2649.4	Standard non polar	33892256
N-gamma-Glutamyl-S-propylcysteine,4TMS,isomer #4	CCCSCC(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	2652.3	Semi standard non polar	33892256
N-gamma-Glutamyl-S-propylcysteine,4TMS,isomer #4	CCCSCC(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	2648.3	Standard non polar	33892256
N-gamma-Glutamyl-S-propylcysteine,5TMS,isomer #1	CCCSCC(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	2654.0	Semi standard non polar	33892256
N-gamma-Glutamyl-S-propylcysteine,5TMS,isomer #1	CCCSCC(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	2682.2	Standard non polar	33892256
N-gamma-Glutamyl-S-propylcysteine,1TBDMS,isomer #1	CCCSCC(NC(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2725.3	Semi standard non polar	33892256
N-gamma-Glutamyl-S-propylcysteine,1TBDMS,isomer #2	CCCSCC(NC(=O)CCC(N)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2724.9	Semi standard non polar	33892256
N-gamma-Glutamyl-S-propylcysteine,1TBDMS,isomer #3	CCCSCC(NC(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O	2786.1	Semi standard non polar	33892256
N-gamma-Glutamyl-S-propylcysteine,1TBDMS,isomer #4	CCCSCC(C(=O)O)N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C(C)(C)C	2722.7	Semi standard non polar	33892256
N-gamma-Glutamyl-S-propylcysteine,2TBDMS,isomer #1	CCCSCC(NC(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2941.1	Semi standard non polar	33892256
N-gamma-Glutamyl-S-propylcysteine,2TBDMS,isomer #2	CCCSCC(NC(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3003.3	Semi standard non polar	33892256
N-gamma-Glutamyl-S-propylcysteine,2TBDMS,isomer #3	CCCSCC(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	2951.3	Semi standard non polar	33892256
N-gamma-Glutamyl-S-propylcysteine,2TBDMS,isomer #4	CCCSCC(NC(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3007.0	Semi standard non polar	33892256
N-gamma-Glutamyl-S-propylcysteine,2TBDMS,isomer #5	CCCSCC(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	2948.0	Semi standard non polar	33892256
N-gamma-Glutamyl-S-propylcysteine,2TBDMS,isomer #6	CCCSCC(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	3005.8	Semi standard non polar	33892256
N-gamma-Glutamyl-S-propylcysteine,2TBDMS,isomer #7	CCCSCC(NC(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3112.5	Semi standard non polar	33892256
N-gamma-Glutamyl-S-propylcysteine,3TBDMS,isomer #1	CCCSCC(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	3180.4	Semi standard non polar	33892256
N-gamma-Glutamyl-S-propylcysteine,3TBDMS,isomer #1	CCCSCC(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	3038.7	Standard non polar	33892256
N-gamma-Glutamyl-S-propylcysteine,3TBDMS,isomer #2	CCCSCC(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	3151.9	Semi standard non polar	33892256
N-gamma-Glutamyl-S-propylcysteine,3TBDMS,isomer #2	CCCSCC(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	3078.3	Standard non polar	33892256
N-gamma-Glutamyl-S-propylcysteine,3TBDMS,isomer #3	CCCSCC(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	3207.7	Semi standard non polar	33892256
N-gamma-Glutamyl-S-propylcysteine,3TBDMS,isomer #3	CCCSCC(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	3062.6	Standard non polar	33892256
N-gamma-Glutamyl-S-propylcysteine,3TBDMS,isomer #4	CCCSCC(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	3358.5	Semi standard non polar	33892256
N-gamma-Glutamyl-S-propylcysteine,3TBDMS,isomer #4	CCCSCC(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	3086.3	Standard non polar	33892256
N-gamma-Glutamyl-S-propylcysteine,3TBDMS,isomer #5	CCCSCC(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	3215.9	Semi standard non polar	33892256
N-gamma-Glutamyl-S-propylcysteine,3TBDMS,isomer #5	CCCSCC(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	3056.3	Standard non polar	33892256
N-gamma-Glutamyl-S-propylcysteine,3TBDMS,isomer #6	CCCSCC(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	3346.2	Semi standard non polar	33892256
N-gamma-Glutamyl-S-propylcysteine,3TBDMS,isomer #6	CCCSCC(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	3072.2	Standard non polar	33892256
N-gamma-Glutamyl-S-propylcysteine,3TBDMS,isomer #7	CCCSCC(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	3352.3	Semi standard non polar	33892256
N-gamma-Glutamyl-S-propylcysteine,3TBDMS,isomer #7	CCCSCC(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	3106.8	Standard non polar	33892256
N-gamma-Glutamyl-S-propylcysteine,4TBDMS,isomer #1	CCCSCC(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	3382.7	Semi standard non polar	33892256
N-gamma-Glutamyl-S-propylcysteine,4TBDMS,isomer #1	CCCSCC(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	3253.5	Standard non polar	33892256
N-gamma-Glutamyl-S-propylcysteine,4TBDMS,isomer #2	CCCSCC(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	3548.4	Semi standard non polar	33892256
N-gamma-Glutamyl-S-propylcysteine,4TBDMS,isomer #2	CCCSCC(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	3270.1	Standard non polar	33892256
N-gamma-Glutamyl-S-propylcysteine,4TBDMS,isomer #3	CCCSCC(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	3577.5	Semi standard non polar	33892256
N-gamma-Glutamyl-S-propylcysteine,4TBDMS,isomer #3	CCCSCC(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	3305.9	Standard non polar	33892256
N-gamma-Glutamyl-S-propylcysteine,4TBDMS,isomer #4	CCCSCC(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	3574.7	Semi standard non polar	33892256
N-gamma-Glutamyl-S-propylcysteine,4TBDMS,isomer #4	CCCSCC(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	3300.4	Standard non polar	33892256
N-gamma-Glutamyl-S-propylcysteine,5TBDMS,isomer #1	CCCSCC(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	3755.6	Semi standard non polar	33892256
N-gamma-Glutamyl-S-propylcysteine,5TBDMS,isomer #1	CCCSCC(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	3478.0	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-gamma-Glutamyl-S-propylcysteine GC-MS (Non-derivatized) - 70eV, Positive	splash10-000x-9530000000-96e476a350cde63af188	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-gamma-Glutamyl-S-propylcysteine GC-MS (2 TMS) - 70eV, Positive	splash10-00di-9314100000-04acc497d3bc3732fadf	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-gamma-Glutamyl-S-propylcysteine 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 - N-gamma-Glutamyl-S-propylcysteine 10V, Positive-QTOF	splash10-02bg-2590000000-8432f7ec6e60330bfd1c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-gamma-Glutamyl-S-propylcysteine 20V, Positive-QTOF	splash10-01tc-9840000000-54fad1b78b78c3ea15ca	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-gamma-Glutamyl-S-propylcysteine 40V, Positive-QTOF	splash10-0k96-9510000000-3ff145215050bd59f4b8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-gamma-Glutamyl-S-propylcysteine 10V, Negative-QTOF	splash10-002f-3190000000-878cf6503550c530dafe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-gamma-Glutamyl-S-propylcysteine 20V, Negative-QTOF	splash10-004i-9340000000-4dd24ef771f37384a36d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-gamma-Glutamyl-S-propylcysteine 40V, Negative-QTOF	splash10-0059-9500000000-e219cb447278627b3b32	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-gamma-Glutamyl-S-propylcysteine 10V, Negative-QTOF	splash10-00fv-2490000000-3904756306b5a9f7c023	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-gamma-Glutamyl-S-propylcysteine 20V, Negative-QTOF	splash10-004i-9830000000-37d03bebafa85685009c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-gamma-Glutamyl-S-propylcysteine 40V, Negative-QTOF	splash10-0096-9200000000-a32255d7feb4c3c57a7a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-gamma-Glutamyl-S-propylcysteine 10V, Positive-QTOF	splash10-002f-2690000000-e91061dff1c9ac3b041a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-gamma-Glutamyl-S-propylcysteine 20V, Positive-QTOF	splash10-001i-3950000000-2980efd4d11bc729f2f0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-gamma-Glutamyl-S-propylcysteine 40V, Positive-QTOF	splash10-00gi-9300000000-8fdc965f08890fb922e9	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	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

FDB018600

KNApSAcK ID

Not Available

Chemspider ID

13598411

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21201348

PDB ID

Not Available

ChEBI ID

169188

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 N-gamma-Glutamyl-S-propylcysteine (HMDB0039096)

MOL for HMDB0039096 (N-gamma-Glutamyl-S-propylcysteine)

3D MOL for HMDB0039096 (N-gamma-Glutamyl-S-propylcysteine)

3D SDF for HMDB0039096 (N-gamma-Glutamyl-S-propylcysteine)

3D-SDF for HMDB0039096 (N-gamma-Glutamyl-S-propylcysteine)

PDB for HMDB0039096 (N-gamma-Glutamyl-S-propylcysteine)

3D PDB for HMDB0039096 (N-gamma-Glutamyl-S-propylcysteine)

SMILES for HMDB0039096 (N-gamma-Glutamyl-S-propylcysteine)

INCHI for HMDB0039096 (N-gamma-Glutamyl-S-propylcysteine)

Structure for HMDB0039096 (N-gamma-Glutamyl-S-propylcysteine)

3D Structure for HMDB0039096 (N-gamma-Glutamyl-S-propylcysteine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra