NP-MRD: Showing NP-Card for gamma-L-Glutamyl-S-(2-carboxy-1-propyl)cysteinylglycine (NP0045352)

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Record Information

Version

2.0

Created at

2022-03-17 19:18:27 UTC

Updated at

2022-03-17 19:18:27 UTC

NP-MRD ID

NP0045352

Secondary Accession Numbers

None

Natural Product Identification

Common Name

gamma-L-Glutamyl-S-(2-carboxy-1-propyl)cysteinylglycine

Description

Gamma-L-Glutamyl-S-(2-carboxy-1-propyl)cysteinylglycine belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Gamma-L-Glutamyl-S-(2-carboxy-1-propyl)cysteinylglycine is a very strong basic compound (based on its pKa). Outside of the human body, gamma-L-Glutamyl-S-(2-carboxy-1-propyl)cysteinylglycine has been detected, but not quantified in, a few different foods, such as garden onions, garlics, and onion-family vegetables. This could make gamma-L-glutamyl-S-(2-carboxy-1-propyl)cysteinylglycine a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02241212062D          

 26 25  0  0  0  0            999 V2000
    3.3433   -0.3298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5177   -0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0223    0.0822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2886    0.5775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3711    1.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1141    0.6601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4537    1.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1968    2.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9398    1.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1875    1.0729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3433    1.9811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6002    2.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5177    3.1369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2793   -0.4950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4537   -0.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2061   -0.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9490   -0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9490   -1.4031    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -1.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351   -1.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0956   -1.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3711   -1.4857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1141   -1.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1968   -2.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8572   -3.1369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4537   -3.1369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END

     RDKit          3D

 49 48  0  0  0  0  0  0  0  0999 V2000
    4.3855   -2.3950   -0.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0105   -1.7688   -1.8777 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5505   -0.3466   -1.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1029   -0.4126   -0.5566 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5367    1.2897   -0.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3428    1.3337    0.6167 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7957    0.6146    0.1198 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4127   -0.4766    0.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9937   -0.9352    1.8011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5965   -1.1441    0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0921   -2.2869    0.9172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2666   -2.9440    0.2361 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6888   -4.0605    1.0931 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4266   -2.0411    0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4251   -1.0660   -0.7360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5868   -2.2548    0.8574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0819    2.7146    0.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2748    3.0919    0.7735 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8330    3.6740    1.4608 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4408    5.0258    1.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0741    5.6773    0.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1165    5.0598   -0.5419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5306    6.9901    0.5462 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1292   -1.8462   -2.8526 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6585   -0.8287   -3.3688 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5853   -3.1149   -3.1857 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9719   -1.7113    0.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0048   -3.2854   -0.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4558   -2.7520   -0.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1199   -2.3240   -2.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3120    0.0906   -2.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3313    0.2262   -1.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3712    1.7378   -1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3635    1.8193    0.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6428    0.8517    1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1839    0.9771   -0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4420   -0.3879    0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4220   -1.4153   -0.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4981   -1.9341    1.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3106   -3.0192    1.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9556   -3.3344   -0.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0625   -4.8632    0.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5149   -3.7833    2.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6639   -1.8208    1.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8175    3.3552    1.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4209    4.9913    2.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3041    5.5489    2.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3786    7.1976    0.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9451   -3.7145   -2.4806 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 16  1  0
 14 15  2  0
  6 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 23  1  0
 21 22  2  0
  2 24  1  0
 24 26  1  0
 24 25  2  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  6
  3 31  1  0
  3 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  1
  7 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  6
 13 42  1  0
 13 43  1  0
 16 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
 23 48  1  0
 26 49  1  0
M  END


  Mrv0541 02241212062D          

 26 25  0  0  0  0            999 V2000
    3.3433   -0.3298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5177   -0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0223    0.0822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2886    0.5775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3711    1.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1141    0.6601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4537    1.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1968    2.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9398    1.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1875    1.0729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3433    1.9811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6002    2.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5177    3.1369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2793   -0.4950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4537   -0.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2061   -0.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9490   -0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9490   -1.4031    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -1.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351   -1.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0956   -1.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3711   -1.4857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1141   -1.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1968   -2.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8572   -3.1369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4537   -3.1369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0045352

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H23N3O8S/c1-7(13(22)23)5-26-6-9(12(21)16-4-11(19)20)17-10(18)3-2-8(15)14(24)25/h7-9H,2-6,15H2,1H3,(H,16,21)(H,17,18)(H,19,20)(H,22,23)(H,24,25)

> <INCHI_KEY>
JQWABENXVMJJMW-UHFFFAOYSA-N

> <FORMULA>
C14H23N3O8S

> <MOLECULAR_WEIGHT>
393.413

> <EXACT_MASS>
393.120585417

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
38.15057106557853

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.89

> <JCHEM_LOGP>
-4.370628509649578

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.5716627039939772

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8089246226849447

> <JCHEM_PKA_STRONGEST_BASIC>
9.311454271419883

> <JCHEM_POLAR_SURFACE_AREA>
196.11999999999998

> <JCHEM_REFRACTIVITY>
89.1736

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.12e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

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       6.241  -0.616   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.700  -1.078   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.775   0.153   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       0.539   1.078   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -0.693   2.003   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.080   1.232   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.847   3.544   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.234   4.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.621   3.544   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -4.083   2.003   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0      -6.241   3.698   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -4.854   4.314   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.700   5.856   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -2.388  -0.924   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.847  -1.232   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.385  -0.462   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.771  -1.078   0.000  0.00  0.00           C+0
HETATM   18  S   UNK     0       1.771  -2.619   0.000  0.00  0.00           S+0
HETATM   19  C   UNK     0       3.159  -3.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.546  -2.619   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.778  -3.390   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      -0.693  -2.773   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      -2.080  -3.544   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.234  -5.085   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.467  -5.856   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -0.847  -5.856   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   20                                                  
CONECT    3    2                                                            
CONECT    4    5   16                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9                                                            
CONECT   11   12                                                            
CONECT   12    9   11   13                                                  
CONECT   13   12                                                            
CONECT   14   15                                                            
CONECT   15   14   16   22                                                  
CONECT   16    4   15   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20    2   19   21                                                  
CONECT   21   20                                                            
CONECT   22   15   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   50    0
END

View in JSmol

Synonyms

Value	Source
g-L-Glutamyl-S-(2-carboxy-1-propyl)cysteinylglycine	Generator
Γ-L-glutamyl-S-(2-carboxy-1-propyl)cysteinylglycine	Generator
2-Amino-4-({2-[(2-carboxy-2-methylethyl)sulfanyl]-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}-C-hydroxycarbonimidoyl)butanoate	Generator
2-Amino-4-({2-[(2-carboxy-2-methylethyl)sulphanyl]-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}-C-hydroxycarbonimidoyl)butanoate	Generator
2-Amino-4-({2-[(2-carboxy-2-methylethyl)sulphanyl]-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid	Generator

Chemical Formula

C₁₄H₂₃N₃O₈S

Average Mass

393.4130 Da

Monoisotopic Mass

393.12059 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

6710-22-1

SMILES

CC(CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C14H23N3O8S/c1-7(13(22)23)5-26-6-9(12(21)16-4-11(19)20)17-10(18)3-2-8(15)14(24)25/h7-9H,2-6,15H2,1H3,(H,16,21)(H,17,18)(H,19,20)(H,22,23)(H,24,25)

InChI Key

JQWABENXVMJJMW-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Allium cepa	FooDB	Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Allium fistulosum	FooDB	Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Gamma-glutamyl alpha peptide
Glutamine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Cysteine or derivatives
Alpha-amino acid
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Tricarboxylic acid or derivatives
Fatty amide
Fatty acyl
N-acyl-amine
Amino acid or derivatives
Carboxamide group
Amino acid
Secondary carboxylic acid amide
Carboxylic acid
Thioether
Sulfenyl compound
Dialkylthioether
Organopnictogen compound
Primary aliphatic amine
Hydrocarbon derivative
Organic oxygen compound
Organonitrogen compound
Organic nitrogen compound
Carbonyl group
Amine
Organic oxide
Organooxygen compound
Organosulfur compound
Primary amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	-2.9	ALOGPS
logP	-4.4	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	1.81	ChemAxon
pKa (Strongest Basic)	9.31	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	196.12 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	89.17 m³·mol⁻¹	ChemAxon
Polarizability	38.15 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0029394

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB000479

KNApSAcK ID

Not Available

Chemspider ID

14764557

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

20140672

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for gamma-L-Glutamyl-S-(2-carboxy-1-propyl)cysteinylglycine (NP0045352)

MOL for NP0045352 (gamma-L-Glutamyl-S-(2-carboxy-1-propyl)cysteinylglycine)

3D MOL for NP0045352 (gamma-L-Glutamyl-S-(2-carboxy-1-propyl)cysteinylglycine)

3D SDF for NP0045352 (gamma-L-Glutamyl-S-(2-carboxy-1-propyl)cysteinylglycine)

3D-SDF for NP0045352 (gamma-L-Glutamyl-S-(2-carboxy-1-propyl)cysteinylglycine)

PDB for NP0045352 (gamma-L-Glutamyl-S-(2-carboxy-1-propyl)cysteinylglycine)

3D PDB for NP0045352 (gamma-L-Glutamyl-S-(2-carboxy-1-propyl)cysteinylglycine)

SMILES for NP0045352 (gamma-L-Glutamyl-S-(2-carboxy-1-propyl)cysteinylglycine)

INCHI for NP0045352 (gamma-L-Glutamyl-S-(2-carboxy-1-propyl)cysteinylglycine)

Structure for NP0045352 (gamma-L-Glutamyl-S-(2-carboxy-1-propyl)cysteinylglycine)

3D Structure for NP0045352 (gamma-L-Glutamyl-S-(2-carboxy-1-propyl)cysteinylglycine)