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Showing metabocard for Pyroglutamylglycine (HMDB0061890)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2014-10-08 15:56:41 UTC
Update Date2022-09-22 18:35:12 UTC
HMDB IDHMDB0061890
Secondary Accession Numbers
  • HMDB61890
Metabolite Identification
Common NamePyroglutamylglycine
DescriptionPyroglutamylglycine belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Pyroglutamylglycine is a very strong basic compound (based on its pKa).
Structure
Data?1563866243
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0061890 (Pyroglutamylglycine)


  Mrv0541 10081412342D          

 13 13  0  0  0  0            999 V2000
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4790   -2.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8264   -1.6626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -2.9975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2995   -2.1576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  5  1  0  0  0  0
  9  3  1  0  0  0  0
  9  4  2  0  0  0  0
 10  4  1  0  0  0  0
 11  6  2  0  0  0  0
 12  7  2  0  0  0  0
 13  7  1  0  0  0  0
M  END
Download

3D MOL for HMDB0061890 (Pyroglutamylglycine)

HMDB0061890
     RDKit          3D
Pyroglutamylglycine
 23 23  0  0  0  0  0  0  0  0999 V2000
    2.9432   -0.6008    1.0940 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7313   -0.4911    0.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9002    0.7119   -0.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0341    1.0390   -1.4751 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0579    1.4720   -0.5078 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5601   -0.3796    1.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7453   -0.1889    2.3461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7946   -0.4971    0.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6339    0.7580    0.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6960    0.4053   -0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8630   -0.2894   -1.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1810   -0.3972   -2.7197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8335   -0.7661   -0.7839 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8468   -1.5468    1.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8215    0.1225    1.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7253   -1.3555   -0.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8997    1.1164   -0.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2863   -1.3121    1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0936    0.7685    1.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1108    1.6689    0.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4482   -0.2652    0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1103    1.3495   -0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2144   -1.3222   -3.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13  8  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  5 17  1  0
  8 18  1  0
  9 19  1  0
  9 20  1  0
 10 21  1  0
 10 22  1  0
 12 23  1  0
M  END
Download

3D SDF for HMDB0061890 (Pyroglutamylglycine)


  Mrv0541 10081412342D          

 13 13  0  0  0  0            999 V2000
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4790   -2.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8264   -1.6626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -2.9975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2995   -2.1576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  5  1  0  0  0  0
  9  3  1  0  0  0  0
  9  4  2  0  0  0  0
 10  4  1  0  0  0  0
 11  6  2  0  0  0  0
 12  7  2  0  0  0  0
 13  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061890

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(C(O)=O)C(=O)C1CCC(O)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C7H10N2O4/c8-5(7(12)13)6(11)3-1-2-4(10)9-3/h3,5H,1-2,8H2,(H,9,10)(H,12,13)

> <INCHI_KEY>
MGEFGYONNZYSPY-UHFFFAOYSA-N

> <FORMULA>
C7H10N2O4

> <MOLECULAR_WEIGHT>
186.1653

> <EXACT_MASS>
186.064056818

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
16.879381716666277

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-(5-hydroxy-3,4-dihydro-2H-pyrrol-2-yl)-3-oxopropanoic acid

> <ALOGPS_LOGP>
-2.58

> <JCHEM_LOGP>
-2.945264052241791

> <ALOGPS_LOGS>
-1.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.168989838569484

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9289130703399664

> <JCHEM_PKA_STRONGEST_BASIC>
7.534667207154818

> <JCHEM_POLAR_SURFACE_AREA>
112.98

> <JCHEM_REFRACTIVITY>
41.5004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-(5-hydroxy-3,4-dihydro-2H-pyrrol-2-yl)-3-oxopropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0061890 (Pyroglutamylglycine)

HMDB0061890
     RDKit          3D
Pyroglutamylglycine
 23 23  0  0  0  0  0  0  0  0999 V2000
    2.9432   -0.6008    1.0940 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7313   -0.4911    0.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9002    0.7119   -0.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0341    1.0390   -1.4751 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0579    1.4720   -0.5078 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5601   -0.3796    1.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7453   -0.1889    2.3461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7946   -0.4971    0.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6339    0.7580    0.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6960    0.4053   -0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8630   -0.2894   -1.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1810   -0.3972   -2.7197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8335   -0.7661   -0.7839 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8468   -1.5468    1.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8215    0.1225    1.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7253   -1.3555   -0.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8997    1.1164   -0.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2863   -1.3121    1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0936    0.7685    1.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1108    1.6689    0.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4482   -0.2652    0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1103    1.3495   -0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2144   -1.3222   -3.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13  8  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  5 17  1  0
  8 18  1  0
  9 19  1  0
  9 20  1  0
 10 21  1  0
 10 22  1  0
 12 23  1  0
M  END
Download

PDB for HMDB0061890 (Pyroglutamylglycine)

HEADER    PROTEIN                                 08-OCT-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-OCT-14         0                                  
HETATM    1  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.011  -2.943   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.894  -4.188   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       1.543  -3.104   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      -0.186   1.175   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0       1.060   3.620   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -2.147  -1.375   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -0.268  -5.595   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -2.426  -4.027   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    6    9                                                  
CONECT    4    2    9   10                                                  
CONECT    5    6    7    8                                                  
CONECT    6    3    5   11                                                  
CONECT    7    5   12   13                                                  
CONECT    8    5                                                            
CONECT    9    3    4                                                       
CONECT   10    4                                                            
CONECT   11    6                                                            
CONECT   12    7                                                            
CONECT   13    7                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0061890 (Pyroglutamylglycine)

COMPND    HMDB0061890
HETATM    1  N1  UNL     1       2.943  -0.601   1.094  1.00  0.00           N  
HETATM    2  C1  UNL     1       1.731  -0.491   0.258  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.900   0.712  -0.634  1.00  0.00           C  
HETATM    4  O1  UNL     1       1.034   1.039  -1.475  1.00  0.00           O  
HETATM    5  O2  UNL     1       3.058   1.472  -0.508  1.00  0.00           O  
HETATM    6  C3  UNL     1       0.560  -0.380   1.147  1.00  0.00           C  
HETATM    7  O3  UNL     1       0.745  -0.189   2.346  1.00  0.00           O  
HETATM    8  C4  UNL     1      -0.795  -0.497   0.609  1.00  0.00           C  
HETATM    9  C5  UNL     1      -1.634   0.758   0.737  1.00  0.00           C  
HETATM   10  C6  UNL     1      -2.696   0.405  -0.330  1.00  0.00           C  
HETATM   11  C7  UNL     1      -1.863  -0.289  -1.341  1.00  0.00           C  
HETATM   12  O4  UNL     1      -2.181  -0.397  -2.720  1.00  0.00           O  
HETATM   13  N2  UNL     1      -0.833  -0.766  -0.784  1.00  0.00           N  
HETATM   14  H1  UNL     1       2.847  -1.547   1.559  1.00  0.00           H  
HETATM   15  H2  UNL     1       2.822   0.123   1.846  1.00  0.00           H  
HETATM   16  H3  UNL     1       1.725  -1.355  -0.416  1.00  0.00           H  
HETATM   17  H4  UNL     1       3.900   1.116  -0.985  1.00  0.00           H  
HETATM   18  H5  UNL     1      -1.286  -1.312   1.212  1.00  0.00           H  
HETATM   19  H6  UNL     1      -2.094   0.768   1.745  1.00  0.00           H  
HETATM   20  H7  UNL     1      -1.111   1.669   0.448  1.00  0.00           H  
HETATM   21  H8  UNL     1      -3.448  -0.265   0.091  1.00  0.00           H  
HETATM   22  H9  UNL     1      -3.110   1.350  -0.746  1.00  0.00           H  
HETATM   23  H10 UNL     1      -2.214  -1.322  -3.154  1.00  0.00           H  
CONECT    1    2   14   15
CONECT    2    3    6   16
CONECT    3    4    4    5
CONECT    5   17
CONECT    6    7    7    8
CONECT    8    9   13   18
CONECT    9   10   19   20
CONECT   10   11   21   22
CONECT   11   12   13   13
CONECT   12   23
END
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SMILES for HMDB0061890 (Pyroglutamylglycine)

NC(C(O)=O)C(=O)C1CCC(O)=N1
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INCHI for HMDB0061890 (Pyroglutamylglycine)

InChI=1S/C7H10N2O4/c8-5(7(12)13)6(11)3-1-2-4(10)9-3/h3,5H,1-2,8H2,(H,9,10)(H,12,13)
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC7H10N2O4
Average Molecular Weight186.1653
Monoisotopic Molecular Weight186.064056818
IUPAC Name2-amino-3-(5-hydroxy-3,4-dihydro-2H-pyrrol-2-yl)-3-oxopropanoic acid
Traditional Name2-amino-3-(5-hydroxy-3,4-dihydro-2H-pyrrol-2-yl)-3-oxopropanoic acid
CAS Registry NumberNot Available
SMILES
NC(C(O)=O)C(=O)C1CCC(O)=N1
InChI Identifier
InChI=1S/C7H10N2O4/c8-5(7(12)13)6(11)3-1-2-4(10)9-3/h3,5H,1-2,8H2,(H,9,10)(H,12,13)
InChI KeyMGEFGYONNZYSPY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids
Alternative Parents
Substituents
  • Alpha-amino acid
  • Beta-keto acid
  • Beta-hydroxy ketone
  • Keto acid
  • 1,3-dicarbonyl compound
  • 2-pyrrolidone
  • Pyrrolidone
  • Alpha-aminoketone
  • Pyrrolidine
  • Amino acid
  • Carboxamide group
  • Ketone
  • Secondary carboxylic acid amide
  • Lactam
  • Carboxylic acid
  • Azacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Primary amine
  • Organic oxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organopnictogen compound
  • Primary aliphatic amine
  • Amine
  • Organonitrogen compound
  • Organooxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility12.9 g/LALOGPS
logP-2.6ALOGPS
logP-2.9ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)1.93ChemAxon
pKa (Strongest Basic)7.53ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area112.98 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity41.5 m³·mol⁻¹ChemAxon
Polarizability16.88 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+141.8831661259
DarkChem[M-H]-136.71331661259
DeepCCS[M+H]+139.73830932474
DeepCCS[M-H]-137.05830932474
DeepCCS[M-2H]-172.8130932474
DeepCCS[M+Na]+148.16830932474
AllCCS[M+H]+140.832859911
AllCCS[M+H-H2O]+136.632859911
AllCCS[M+NH4]+144.632859911
AllCCS[M+Na]+145.732859911
AllCCS[M-H]-135.732859911
AllCCS[M+Na-2H]-136.432859911
AllCCS[M+HCOO]-137.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PyroglutamylglycineNC(C(O)=O)C(=O)C1CCC(O)=N12638.6Standard polar33892256
PyroglutamylglycineNC(C(O)=O)C(=O)C1CCC(O)=N11760.2Standard non polar33892256
PyroglutamylglycineNC(C(O)=O)C(=O)C1CCC(O)=N12071.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Pyroglutamylglycine,1TMS,isomer #1C[Si](C)(C)OC(=O)C(N)C(=O)C1CCC(O)=N11863.5Semi standard non polar33892256
Pyroglutamylglycine,1TMS,isomer #2C[Si](C)(C)OC1=NC(C(=O)C(N)C(=O)O)CC11899.6Semi standard non polar33892256
Pyroglutamylglycine,1TMS,isomer #3C[Si](C)(C)OC(=C1CCC(O)=N1)C(N)C(=O)O1996.6Semi standard non polar33892256
Pyroglutamylglycine,1TMS,isomer #4C[Si](C)(C)OC(=C(N)C(=O)O)C1CCC(O)=N11991.5Semi standard non polar33892256
Pyroglutamylglycine,1TMS,isomer #5C[Si](C)(C)NC(C(=O)O)C(=O)C1CCC(O)=N11930.7Semi standard non polar33892256
Pyroglutamylglycine,2TMS,isomer #1C[Si](C)(C)OC(=O)C(N)C(=O)C1CCC(O[Si](C)(C)C)=N11917.6Semi standard non polar33892256
Pyroglutamylglycine,2TMS,isomer #10C[Si](C)(C)N(C(C(=O)O)C(=O)C1CCC(O)=N1)[Si](C)(C)C2079.0Semi standard non polar33892256
Pyroglutamylglycine,2TMS,isomer #2C[Si](C)(C)OC(=O)C(N)C(O[Si](C)(C)C)=C1CCC(O)=N11984.0Semi standard non polar33892256
Pyroglutamylglycine,2TMS,isomer #3C[Si](C)(C)OC(=O)C(N)=C(O[Si](C)(C)C)C1CCC(O)=N12010.6Semi standard non polar33892256
Pyroglutamylglycine,2TMS,isomer #4C[Si](C)(C)NC(C(=O)O[Si](C)(C)C)C(=O)C1CCC(O)=N11933.5Semi standard non polar33892256
Pyroglutamylglycine,2TMS,isomer #5C[Si](C)(C)OC1=NC(C(O[Si](C)(C)C)=C(N)C(=O)O)CC11998.2Semi standard non polar33892256
Pyroglutamylglycine,2TMS,isomer #6C[Si](C)(C)OC1=NC(=C(O[Si](C)(C)C)C(N)C(=O)O)CC11983.4Semi standard non polar33892256
Pyroglutamylglycine,2TMS,isomer #7C[Si](C)(C)NC(C(=O)O)C(=O)C1CCC(O[Si](C)(C)C)=N11969.7Semi standard non polar33892256
Pyroglutamylglycine,2TMS,isomer #8C[Si](C)(C)NC(C(=O)O)C(O[Si](C)(C)C)=C1CCC(O)=N12044.7Semi standard non polar33892256
Pyroglutamylglycine,2TMS,isomer #9C[Si](C)(C)NC(C(=O)O)=C(O[Si](C)(C)C)C1CCC(O)=N12063.7Semi standard non polar33892256
Pyroglutamylglycine,3TMS,isomer #1C[Si](C)(C)OC(=O)C(N)C(O[Si](C)(C)C)=C1CCC(O[Si](C)(C)C)=N12027.4Semi standard non polar33892256
Pyroglutamylglycine,3TMS,isomer #1C[Si](C)(C)OC(=O)C(N)C(O[Si](C)(C)C)=C1CCC(O[Si](C)(C)C)=N11970.9Standard non polar33892256
Pyroglutamylglycine,3TMS,isomer #1C[Si](C)(C)OC(=O)C(N)C(O[Si](C)(C)C)=C1CCC(O[Si](C)(C)C)=N12821.1Standard polar33892256
Pyroglutamylglycine,3TMS,isomer #10C[Si](C)(C)OC(=C1CCC(O)=N1)C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2184.4Semi standard non polar33892256
Pyroglutamylglycine,3TMS,isomer #10C[Si](C)(C)OC(=C1CCC(O)=N1)C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2066.2Standard non polar33892256
Pyroglutamylglycine,3TMS,isomer #10C[Si](C)(C)OC(=C1CCC(O)=N1)C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2846.8Standard polar33892256
Pyroglutamylglycine,3TMS,isomer #11C[Si](C)(C)OC(=C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C1CCC(O)=N12232.7Semi standard non polar33892256
Pyroglutamylglycine,3TMS,isomer #11C[Si](C)(C)OC(=C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C1CCC(O)=N11991.9Standard non polar33892256
Pyroglutamylglycine,3TMS,isomer #11C[Si](C)(C)OC(=C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C1CCC(O)=N12901.7Standard polar33892256
Pyroglutamylglycine,3TMS,isomer #2C[Si](C)(C)OC(=O)C(N)=C(O[Si](C)(C)C)C1CCC(O[Si](C)(C)C)=N12006.0Semi standard non polar33892256
Pyroglutamylglycine,3TMS,isomer #2C[Si](C)(C)OC(=O)C(N)=C(O[Si](C)(C)C)C1CCC(O[Si](C)(C)C)=N11922.3Standard non polar33892256
Pyroglutamylglycine,3TMS,isomer #2C[Si](C)(C)OC(=O)C(N)=C(O[Si](C)(C)C)C1CCC(O[Si](C)(C)C)=N12948.3Standard polar33892256
Pyroglutamylglycine,3TMS,isomer #3C[Si](C)(C)NC(C(=O)O[Si](C)(C)C)C(=O)C1CCC(O[Si](C)(C)C)=N12005.6Semi standard non polar33892256
Pyroglutamylglycine,3TMS,isomer #3C[Si](C)(C)NC(C(=O)O[Si](C)(C)C)C(=O)C1CCC(O[Si](C)(C)C)=N11970.5Standard non polar33892256
Pyroglutamylglycine,3TMS,isomer #3C[Si](C)(C)NC(C(=O)O[Si](C)(C)C)C(=O)C1CCC(O[Si](C)(C)C)=N12647.2Standard polar33892256
Pyroglutamylglycine,3TMS,isomer #4C[Si](C)(C)NC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C1CCC(O)=N12055.1Semi standard non polar33892256
Pyroglutamylglycine,3TMS,isomer #4C[Si](C)(C)NC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C1CCC(O)=N11996.9Standard non polar33892256
Pyroglutamylglycine,3TMS,isomer #4C[Si](C)(C)NC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C1CCC(O)=N12755.5Standard polar33892256
Pyroglutamylglycine,3TMS,isomer #5C[Si](C)(C)NC(C(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C1CCC(O)=N12073.9Semi standard non polar33892256
Pyroglutamylglycine,3TMS,isomer #5C[Si](C)(C)NC(C(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C1CCC(O)=N11961.5Standard non polar33892256
Pyroglutamylglycine,3TMS,isomer #5C[Si](C)(C)NC(C(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C1CCC(O)=N12963.4Standard polar33892256
Pyroglutamylglycine,3TMS,isomer #6C[Si](C)(C)OC(=O)C(C(=O)C1CCC(O)=N1)N([Si](C)(C)C)[Si](C)(C)C2065.0Semi standard non polar33892256
Pyroglutamylglycine,3TMS,isomer #6C[Si](C)(C)OC(=O)C(C(=O)C1CCC(O)=N1)N([Si](C)(C)C)[Si](C)(C)C1988.6Standard non polar33892256
Pyroglutamylglycine,3TMS,isomer #6C[Si](C)(C)OC(=O)C(C(=O)C1CCC(O)=N1)N([Si](C)(C)C)[Si](C)(C)C2869.8Standard polar33892256
Pyroglutamylglycine,3TMS,isomer #7C[Si](C)(C)NC(C(=O)O)=C(O[Si](C)(C)C)C1CCC(O[Si](C)(C)C)=N12095.6Semi standard non polar33892256
Pyroglutamylglycine,3TMS,isomer #7C[Si](C)(C)NC(C(=O)O)=C(O[Si](C)(C)C)C1CCC(O[Si](C)(C)C)=N12022.8Standard non polar33892256
Pyroglutamylglycine,3TMS,isomer #7C[Si](C)(C)NC(C(=O)O)=C(O[Si](C)(C)C)C1CCC(O[Si](C)(C)C)=N12817.6Standard polar33892256
Pyroglutamylglycine,3TMS,isomer #8C[Si](C)(C)NC(C(=O)O)C(O[Si](C)(C)C)=C1CCC(O[Si](C)(C)C)=N12078.6Semi standard non polar33892256
Pyroglutamylglycine,3TMS,isomer #8C[Si](C)(C)NC(C(=O)O)C(O[Si](C)(C)C)=C1CCC(O[Si](C)(C)C)=N12059.9Standard non polar33892256
Pyroglutamylglycine,3TMS,isomer #8C[Si](C)(C)NC(C(=O)O)C(O[Si](C)(C)C)=C1CCC(O[Si](C)(C)C)=N12791.9Standard polar33892256
Pyroglutamylglycine,3TMS,isomer #9C[Si](C)(C)OC1=NC(C(=O)C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CC12090.1Semi standard non polar33892256
Pyroglutamylglycine,3TMS,isomer #9C[Si](C)(C)OC1=NC(C(=O)C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CC12045.7Standard non polar33892256
Pyroglutamylglycine,3TMS,isomer #9C[Si](C)(C)OC1=NC(C(=O)C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CC12742.4Standard polar33892256
Pyroglutamylglycine,4TMS,isomer #1C[Si](C)(C)NC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C1CCC(O[Si](C)(C)C)=N12096.1Semi standard non polar33892256
Pyroglutamylglycine,4TMS,isomer #1C[Si](C)(C)NC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C1CCC(O[Si](C)(C)C)=N12113.1Standard non polar33892256
Pyroglutamylglycine,4TMS,isomer #1C[Si](C)(C)NC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C1CCC(O[Si](C)(C)C)=N12533.4Standard polar33892256
Pyroglutamylglycine,4TMS,isomer #2C[Si](C)(C)NC(C(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C1CCC(O[Si](C)(C)C)=N12105.2Semi standard non polar33892256
Pyroglutamylglycine,4TMS,isomer #2C[Si](C)(C)NC(C(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C1CCC(O[Si](C)(C)C)=N12055.1Standard non polar33892256
Pyroglutamylglycine,4TMS,isomer #2C[Si](C)(C)NC(C(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C1CCC(O[Si](C)(C)C)=N12568.5Standard polar33892256
Pyroglutamylglycine,4TMS,isomer #3C[Si](C)(C)OC(=O)C(C(=O)C1CCC(O[Si](C)(C)C)=N1)N([Si](C)(C)C)[Si](C)(C)C2122.2Semi standard non polar33892256
Pyroglutamylglycine,4TMS,isomer #3C[Si](C)(C)OC(=O)C(C(=O)C1CCC(O[Si](C)(C)C)=N1)N([Si](C)(C)C)[Si](C)(C)C2078.7Standard non polar33892256
Pyroglutamylglycine,4TMS,isomer #3C[Si](C)(C)OC(=O)C(C(=O)C1CCC(O[Si](C)(C)C)=N1)N([Si](C)(C)C)[Si](C)(C)C2495.2Standard polar33892256
Pyroglutamylglycine,4TMS,isomer #4C[Si](C)(C)OC(=O)C(C(O[Si](C)(C)C)=C1CCC(O)=N1)N([Si](C)(C)C)[Si](C)(C)C2158.1Semi standard non polar33892256
Pyroglutamylglycine,4TMS,isomer #4C[Si](C)(C)OC(=O)C(C(O[Si](C)(C)C)=C1CCC(O)=N1)N([Si](C)(C)C)[Si](C)(C)C2096.8Standard non polar33892256
Pyroglutamylglycine,4TMS,isomer #4C[Si](C)(C)OC(=O)C(C(O[Si](C)(C)C)=C1CCC(O)=N1)N([Si](C)(C)C)[Si](C)(C)C2629.2Standard polar33892256
Pyroglutamylglycine,4TMS,isomer #5C[Si](C)(C)OC(=O)C(=C(O[Si](C)(C)C)C1CCC(O)=N1)N([Si](C)(C)C)[Si](C)(C)C2193.7Semi standard non polar33892256
Pyroglutamylglycine,4TMS,isomer #5C[Si](C)(C)OC(=O)C(=C(O[Si](C)(C)C)C1CCC(O)=N1)N([Si](C)(C)C)[Si](C)(C)C2046.2Standard non polar33892256
Pyroglutamylglycine,4TMS,isomer #5C[Si](C)(C)OC(=O)C(=C(O[Si](C)(C)C)C1CCC(O)=N1)N([Si](C)(C)C)[Si](C)(C)C2687.6Standard polar33892256
Pyroglutamylglycine,4TMS,isomer #6C[Si](C)(C)OC1=NC(C(O[Si](C)(C)C)=C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CC12153.8Semi standard non polar33892256
Pyroglutamylglycine,4TMS,isomer #6C[Si](C)(C)OC1=NC(C(O[Si](C)(C)C)=C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CC12049.3Standard non polar33892256
Pyroglutamylglycine,4TMS,isomer #6C[Si](C)(C)OC1=NC(C(O[Si](C)(C)C)=C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CC12511.3Standard polar33892256
Pyroglutamylglycine,4TMS,isomer #7C[Si](C)(C)OC1=NC(=C(O[Si](C)(C)C)C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CC12169.7Semi standard non polar33892256
Pyroglutamylglycine,4TMS,isomer #7C[Si](C)(C)OC1=NC(=C(O[Si](C)(C)C)C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CC12162.9Standard non polar33892256
Pyroglutamylglycine,4TMS,isomer #7C[Si](C)(C)OC1=NC(=C(O[Si](C)(C)C)C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CC12636.9Standard polar33892256
Pyroglutamylglycine,5TMS,isomer #1C[Si](C)(C)OC(=O)C(C(O[Si](C)(C)C)=C1CCC(O[Si](C)(C)C)=N1)N([Si](C)(C)C)[Si](C)(C)C2228.6Semi standard non polar33892256
Pyroglutamylglycine,5TMS,isomer #1C[Si](C)(C)OC(=O)C(C(O[Si](C)(C)C)=C1CCC(O[Si](C)(C)C)=N1)N([Si](C)(C)C)[Si](C)(C)C2215.2Standard non polar33892256
Pyroglutamylglycine,5TMS,isomer #1C[Si](C)(C)OC(=O)C(C(O[Si](C)(C)C)=C1CCC(O[Si](C)(C)C)=N1)N([Si](C)(C)C)[Si](C)(C)C2461.8Standard polar33892256
Pyroglutamylglycine,5TMS,isomer #2C[Si](C)(C)OC(=O)C(=C(O[Si](C)(C)C)C1CCC(O[Si](C)(C)C)=N1)N([Si](C)(C)C)[Si](C)(C)C2181.7Semi standard non polar33892256
Pyroglutamylglycine,5TMS,isomer #2C[Si](C)(C)OC(=O)C(=C(O[Si](C)(C)C)C1CCC(O[Si](C)(C)C)=N1)N([Si](C)(C)C)[Si](C)(C)C2079.6Standard non polar33892256
Pyroglutamylglycine,5TMS,isomer #2C[Si](C)(C)OC(=O)C(=C(O[Si](C)(C)C)C1CCC(O[Si](C)(C)C)=N1)N([Si](C)(C)C)[Si](C)(C)C2339.8Standard polar33892256
Pyroglutamylglycine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(N)C(=O)C1CCC(O)=N12087.1Semi standard non polar33892256
Pyroglutamylglycine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=NC(C(=O)C(N)C(=O)O)CC12149.4Semi standard non polar33892256
Pyroglutamylglycine,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=C1CCC(O)=N1)C(N)C(=O)O2242.9Semi standard non polar33892256
Pyroglutamylglycine,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=C(N)C(=O)O)C1CCC(O)=N12235.5Semi standard non polar33892256
Pyroglutamylglycine,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC(C(=O)O)C(=O)C1CCC(O)=N12138.4Semi standard non polar33892256
Pyroglutamylglycine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(N)C(=O)C1CCC(O[Si](C)(C)C(C)(C)C)=N12354.5Semi standard non polar33892256
Pyroglutamylglycine,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)N(C(C(=O)O)C(=O)C1CCC(O)=N1)[Si](C)(C)C(C)(C)C2427.2Semi standard non polar33892256
Pyroglutamylglycine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(N)C(O[Si](C)(C)C(C)(C)C)=C1CCC(O)=N12445.2Semi standard non polar33892256
Pyroglutamylglycine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(N)=C(O[Si](C)(C)C(C)(C)C)C1CCC(O)=N12478.4Semi standard non polar33892256
Pyroglutamylglycine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(C(=O)O[Si](C)(C)C(C)(C)C)C(=O)C1CCC(O)=N12351.4Semi standard non polar33892256
Pyroglutamylglycine,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=NC(C(O[Si](C)(C)C(C)(C)C)=C(N)C(=O)O)CC12475.7Semi standard non polar33892256
Pyroglutamylglycine,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1=NC(=C(O[Si](C)(C)C(C)(C)C)C(N)C(=O)O)CC12429.2Semi standard non polar33892256
Pyroglutamylglycine,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC(C(=O)O)C(=O)C1CCC(O[Si](C)(C)C(C)(C)C)=N12411.1Semi standard non polar33892256
Pyroglutamylglycine,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)NC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)=C1CCC(O)=N12460.4Semi standard non polar33892256
Pyroglutamylglycine,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)NC(C(=O)O)=C(O[Si](C)(C)C(C)(C)C)C1CCC(O)=N12529.7Semi standard non polar33892256
Pyroglutamylglycine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(N)C(O[Si](C)(C)C(C)(C)C)=C1CCC(O[Si](C)(C)C(C)(C)C)=N12614.2Semi standard non polar33892256
Pyroglutamylglycine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(N)C(O[Si](C)(C)C(C)(C)C)=C1CCC(O[Si](C)(C)C(C)(C)C)=N12431.0Standard non polar33892256
Pyroglutamylglycine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(N)C(O[Si](C)(C)C(C)(C)C)=C1CCC(O[Si](C)(C)C(C)(C)C)=N12989.5Standard polar33892256
Pyroglutamylglycine,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(=C1CCC(O)=N1)C(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2774.9Semi standard non polar33892256
Pyroglutamylglycine,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(=C1CCC(O)=N1)C(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2617.2Standard non polar33892256
Pyroglutamylglycine,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(=C1CCC(O)=N1)C(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3007.1Standard polar33892256
Pyroglutamylglycine,3TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC(=C(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1CCC(O)=N12780.7Semi standard non polar33892256
Pyroglutamylglycine,3TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC(=C(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1CCC(O)=N12619.5Standard non polar33892256
Pyroglutamylglycine,3TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC(=C(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1CCC(O)=N13020.0Standard polar33892256
Pyroglutamylglycine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(N)=C(O[Si](C)(C)C(C)(C)C)C1CCC(O[Si](C)(C)C(C)(C)C)=N12641.0Semi standard non polar33892256
Pyroglutamylglycine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(N)=C(O[Si](C)(C)C(C)(C)C)C1CCC(O[Si](C)(C)C(C)(C)C)=N12439.6Standard non polar33892256
Pyroglutamylglycine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(N)=C(O[Si](C)(C)C(C)(C)C)C1CCC(O[Si](C)(C)C(C)(C)C)=N13095.6Standard polar33892256
Pyroglutamylglycine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(C(=O)O[Si](C)(C)C(C)(C)C)C(=O)C1CCC(O[Si](C)(C)C(C)(C)C)=N12608.0Semi standard non polar33892256
Pyroglutamylglycine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(C(=O)O[Si](C)(C)C(C)(C)C)C(=O)C1CCC(O[Si](C)(C)C(C)(C)C)=N12531.3Standard non polar33892256
Pyroglutamylglycine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(C(=O)O[Si](C)(C)C(C)(C)C)C(=O)C1CCC(O[Si](C)(C)C(C)(C)C)=N12845.5Standard polar33892256
Pyroglutamylglycine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1CCC(O)=N12659.8Semi standard non polar33892256
Pyroglutamylglycine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1CCC(O)=N12516.9Standard non polar33892256
Pyroglutamylglycine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1CCC(O)=N12951.6Standard polar33892256
Pyroglutamylglycine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC(C(=O)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C1CCC(O)=N12701.9Semi standard non polar33892256
Pyroglutamylglycine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC(C(=O)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C1CCC(O)=N12551.3Standard non polar33892256
Pyroglutamylglycine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC(C(=O)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C1CCC(O)=N13074.7Standard polar33892256
Pyroglutamylglycine,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)C(C(=O)C1CCC(O)=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2638.5Semi standard non polar33892256
Pyroglutamylglycine,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)C(C(=O)C1CCC(O)=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2671.4Standard non polar33892256
Pyroglutamylglycine,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)C(C(=O)C1CCC(O)=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3007.3Standard polar33892256
Pyroglutamylglycine,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC(C(=O)O)=C(O[Si](C)(C)C(C)(C)C)C1CCC(O[Si](C)(C)C(C)(C)C)=N12737.1Semi standard non polar33892256
Pyroglutamylglycine,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC(C(=O)O)=C(O[Si](C)(C)C(C)(C)C)C1CCC(O[Si](C)(C)C(C)(C)C)=N12504.5Standard non polar33892256
Pyroglutamylglycine,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC(C(=O)O)=C(O[Si](C)(C)C(C)(C)C)C1CCC(O[Si](C)(C)C(C)(C)C)=N12964.7Standard polar33892256
Pyroglutamylglycine,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)NC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)=C1CCC(O[Si](C)(C)C(C)(C)C)=N12655.6Semi standard non polar33892256
Pyroglutamylglycine,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)NC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)=C1CCC(O[Si](C)(C)C(C)(C)C)=N12506.1Standard non polar33892256
Pyroglutamylglycine,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)NC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)=C1CCC(O[Si](C)(C)C(C)(C)C)=N12970.5Standard polar33892256
Pyroglutamylglycine,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1=NC(C(=O)C(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC12690.6Semi standard non polar33892256
Pyroglutamylglycine,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1=NC(C(=O)C(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC12612.7Standard non polar33892256
Pyroglutamylglycine,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1=NC(C(=O)C(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC12880.5Standard polar33892256
Pyroglutamylglycine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1CCC(O[Si](C)(C)C(C)(C)C)=N12870.3Semi standard non polar33892256
Pyroglutamylglycine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1CCC(O[Si](C)(C)C(C)(C)C)=N12662.6Standard non polar33892256
Pyroglutamylglycine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1CCC(O[Si](C)(C)C(C)(C)C)=N12906.9Standard polar33892256
Pyroglutamylglycine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(C(=O)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C1CCC(O[Si](C)(C)C(C)(C)C)=N12886.4Semi standard non polar33892256
Pyroglutamylglycine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(C(=O)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C1CCC(O[Si](C)(C)C(C)(C)C)=N12651.1Standard non polar33892256
Pyroglutamylglycine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(C(=O)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C1CCC(O[Si](C)(C)C(C)(C)C)=N12903.0Standard polar33892256
Pyroglutamylglycine,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(C(=O)C1CCC(O[Si](C)(C)C(C)(C)C)=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2868.3Semi standard non polar33892256
Pyroglutamylglycine,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(C(=O)C1CCC(O[Si](C)(C)C(C)(C)C)=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2816.0Standard non polar33892256
Pyroglutamylglycine,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(C(=O)C1CCC(O[Si](C)(C)C(C)(C)C)=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2808.9Standard polar33892256
Pyroglutamylglycine,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(C(O[Si](C)(C)C(C)(C)C)=C1CCC(O)=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2949.6Semi standard non polar33892256
Pyroglutamylglycine,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(C(O[Si](C)(C)C(C)(C)C)=C1CCC(O)=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2798.0Standard non polar33892256
Pyroglutamylglycine,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(C(O[Si](C)(C)C(C)(C)C)=C1CCC(O)=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2961.1Standard polar33892256
Pyroglutamylglycine,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)C(=C(O[Si](C)(C)C(C)(C)C)C1CCC(O)=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2944.2Semi standard non polar33892256
Pyroglutamylglycine,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)C(=C(O[Si](C)(C)C(C)(C)C)C1CCC(O)=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2850.8Standard non polar33892256
Pyroglutamylglycine,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)C(=C(O[Si](C)(C)C(C)(C)C)C1CCC(O)=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2973.6Standard polar33892256
Pyroglutamylglycine,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1=NC(C(O[Si](C)(C)C(C)(C)C)=C(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC12981.5Semi standard non polar33892256
Pyroglutamylglycine,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1=NC(C(O[Si](C)(C)C(C)(C)C)=C(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC12736.1Standard non polar33892256
Pyroglutamylglycine,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1=NC(C(O[Si](C)(C)C(C)(C)C)=C(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC12821.3Standard polar33892256
Pyroglutamylglycine,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1=NC(=C(O[Si](C)(C)C(C)(C)C)C(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC12964.0Semi standard non polar33892256
Pyroglutamylglycine,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1=NC(=C(O[Si](C)(C)C(C)(C)C)C(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC12740.3Standard non polar33892256
Pyroglutamylglycine,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1=NC(=C(O[Si](C)(C)C(C)(C)C)C(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC12937.9Standard polar33892256
Pyroglutamylglycine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(C(O[Si](C)(C)C(C)(C)C)=C1CCC(O[Si](C)(C)C(C)(C)C)=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3162.8Semi standard non polar33892256
Pyroglutamylglycine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(C(O[Si](C)(C)C(C)(C)C)=C1CCC(O[Si](C)(C)C(C)(C)C)=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2914.4Standard non polar33892256
Pyroglutamylglycine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(C(O[Si](C)(C)C(C)(C)C)=C1CCC(O[Si](C)(C)C(C)(C)C)=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2879.6Standard polar33892256
Pyroglutamylglycine,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(=C(O[Si](C)(C)C(C)(C)C)C1CCC(O[Si](C)(C)C(C)(C)C)=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3106.2Semi standard non polar33892256
Pyroglutamylglycine,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(=C(O[Si](C)(C)C(C)(C)C)C1CCC(O[Si](C)(C)C(C)(C)C)=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2886.6Standard non polar33892256
Pyroglutamylglycine,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(=C(O[Si](C)(C)C(C)(C)C)C1CCC(O[Si](C)(C)C(C)(C)C)=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2783.0Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Pyroglutamylglycine GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9200000000-3b5f0e1298e2a2cd5da12017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pyroglutamylglycine GC-MS (2 TMS) - 70eV, Positivesplash10-0bw9-7940000000-ec99249c846f152643032017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pyroglutamylglycine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyroglutamylglycine 10V, Positive-QTOFsplash10-00ri-0900000000-fc08ba61b75f1d1625cb2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyroglutamylglycine 20V, Positive-QTOFsplash10-007o-3900000000-d088a6b581504a7aaa5b2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyroglutamylglycine 40V, Positive-QTOFsplash10-05di-9200000000-3c92e34be6bbe68b638f2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyroglutamylglycine 10V, Negative-QTOFsplash10-000i-0900000000-b3d994dac73a11e166472017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyroglutamylglycine 20V, Negative-QTOFsplash10-03k9-5900000000-3b15dc06b9c987098cc72017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyroglutamylglycine 40V, Negative-QTOFsplash10-00dl-9100000000-bc13a8a9d7cdf6f64f2e2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyroglutamylglycine 10V, Negative-QTOFsplash10-000i-2900000000-b50e3ef9116cc40d93f52021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyroglutamylglycine 20V, Negative-QTOFsplash10-001i-9200000000-78c7b3cbbaf01509b3bd2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyroglutamylglycine 40V, Negative-QTOFsplash10-014l-9000000000-57c25303af153a5adeaa2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyroglutamylglycine 10V, Positive-QTOFsplash10-000i-1900000000-3aedd58e68b6e6d2eb082021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyroglutamylglycine 20V, Positive-QTOFsplash10-001i-9200000000-b1d4b0dd0437a76a80842021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyroglutamylglycine 40V, Positive-QTOFsplash10-06si-9100000000-5b1785b4332ffa1f4c162021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Feces
  • Saliva
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedAdult (>18 years old)BothAsthma details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothColorectal Cancer details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothAsthma details
Associated Disorders and Diseases
Disease References
Colorectal cancer
  1. Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound20977730
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Harrison AG: Characterization of alpha- and gamma-glutamyl dipeptides by negative ion collision-induced dissociation. J Mass Spectrom. 2004 Feb;39(2):136-44. [PubMed:14991682 ]
  2. Kaneko S, Kumazawa K, Nishimura O: Isolation and identification of the umami enhancing compounds in Japanese soy sauce. Biosci Biotechnol Biochem. 2011;75(7):1275-82. Epub 2011 Jul 7. [PubMed:21737939 ]