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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:31:47 UTC

Update Date

2021-09-26 22:57:16 UTC

HMDB ID

HMDB0247524

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Pyroglutamyl-glutamyl-proline amide

Description

Pyroglutamyl-glutamyl-proline amide 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. Based on a literature review a small amount of articles have been published on Pyroglutamyl-glutamyl-proline amide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pyroglutamyl-glutamyl-proline amide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pyroglutamyl-glutamyl-proline amide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0247524
     RDKit          3D
Pyroglutamyl-glutamyl-proline amide
 47 48  0  0  0  0  0  0  0  0999 V2000
    3.0283   -2.2619   -2.4499 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3755   -1.8306   -1.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2821   -2.3435   -0.9238 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0172   -0.7610   -0.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1738   -1.5034    0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5204   -0.4173    1.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1794    0.0750    1.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2387   -0.2628    0.6331 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8463   -0.1710    0.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5105   -0.7745    2.0337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1664    0.5104    0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6033    1.8382    0.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4916    2.8356    1.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0550    4.1449    1.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3861    4.1441    2.7901 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1899    5.2842    0.8200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4009   -0.1942    0.0142 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3136    0.4324   -0.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9585    1.4866   -1.5072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5609   -0.2673   -1.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5747   -1.6303   -1.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5869   -2.3776   -0.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2258   -1.3490   -0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1906   -1.6033    0.7689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5895   -0.1057   -0.2089 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5464   -2.6543   -3.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0945   -2.2663   -2.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5295   -0.0373   -1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9771   -1.7534   -0.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7481   -2.3661    0.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1331   -0.7563    2.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1203    0.3666    0.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8009   -0.1492    2.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2410    1.2139    1.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1821    0.8547   -0.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8916    1.4776    1.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5179    2.2834    0.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1152    3.0319    0.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1924    2.3898    1.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0808    5.2531   -0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6301   -1.0565    0.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0076    0.4049   -2.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6312   -2.1760   -1.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0501   -1.6778   -2.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0573   -3.1574   -0.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3678   -2.8970   -1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7978    0.7739    0.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
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 17 18  1  0
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 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
  8  4  1  0
 25 20  1  0
  1 26  1  0
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  4 28  1  0
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  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
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 13 39  1  0
 16 40  1  0
 17 41  1  0
 20 42  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  0
 22 46  1  0
 25 47  1  0
M  END


  Mrv1533004261513562D          

 25 26  0  0  0  0            999 V2000
    1.0224    0.1007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5744   -0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3814   -0.3409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3195   -1.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5348   -1.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5348   -2.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3195   -2.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8044   -1.9645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6294   -1.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0419   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0419   -2.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6294   -3.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8044   -3.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3919   -4.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8044   -4.8224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5669   -4.1079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8669   -2.6790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2794   -3.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8669   -4.1079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1044   -3.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5893   -2.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3739   -2.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3739   -3.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0414   -4.2908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5893   -4.0609    0.0000 N   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  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  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  2  0  0  0  0
 14 16  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 20 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247524

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(=O)C1CCCN1C(=O)C(CCC(O)=O)NC(=O)C1CCC(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C15H22N4O6/c16-13(23)10-2-1-7-19(10)15(25)9(4-6-12(21)22)18-14(24)8-3-5-11(20)17-8/h8-10H,1-7H2,(H2,16,23)(H,17,20)(H,18,24)(H,21,22)

> <INCHI_KEY>
HYZBGWLLSXSYLX-UHFFFAOYSA-N

> <FORMULA>
C15H22N4O6

> <MOLECULAR_WEIGHT>
354.363

> <EXACT_MASS>
354.153934444

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
33.909868582174866

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(2-carbamoylpyrrolidin-1-yl)-5-oxo-4-[(5-oxopyrrolidin-2-yl)formamido]pentanoic acid

> <ALOGPS_LOGP>
-2.22

> <JCHEM_LOGP>
-2.850135438

> <ALOGPS_LOGS>
-1.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.24086651121762

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.174833343545148

> <JCHEM_PKA_STRONGEST_BASIC>
-2.1678014168743562

> <JCHEM_POLAR_SURFACE_AREA>
158.9

> <JCHEM_REFRACTIVITY>
82.98429999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(2-carbamoylpyrrolidin-1-yl)-5-oxo-4-[(5-oxopyrrolidin-2-yl)formamido]pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247524
     RDKit          3D
Pyroglutamyl-glutamyl-proline amide
 47 48  0  0  0  0  0  0  0  0999 V2000
    3.0283   -2.2619   -2.4499 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3755   -1.8306   -1.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2821   -2.3435   -0.9238 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0172   -0.7610   -0.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1738   -1.5034    0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5204   -0.4173    1.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1794    0.0750    1.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2387   -0.2628    0.6331 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8463   -0.1710    0.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5105   -0.7745    2.0337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1664    0.5104    0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6033    1.8382    0.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4916    2.8356    1.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0550    4.1449    1.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3861    4.1441    2.7901 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1899    5.2842    0.8200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4009   -0.1942    0.0142 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3136    0.4324   -0.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9585    1.4866   -1.5072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5609   -0.2673   -1.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5747   -1.6303   -1.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5869   -2.3776   -0.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2258   -1.3490   -0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1906   -1.6033    0.7689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5895   -0.1057   -0.2089 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5464   -2.6543   -3.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0945   -2.2663   -2.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5295   -0.0373   -1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9771   -1.7534   -0.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7481   -2.3661    0.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1331   -0.7563    2.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1203    0.3666    0.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8009   -0.1492    2.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2410    1.2139    1.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1821    0.8547   -0.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8916    1.4776    1.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5179    2.2834    0.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1152    3.0319    0.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1924    2.3898    1.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0808    5.2531   -0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6301   -1.0565    0.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0076    0.4049   -2.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6312   -2.1760   -1.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0501   -1.6778   -2.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0573   -3.1574   -0.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3678   -2.8970   -1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7978    0.7739    0.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 11 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
  8  4  1  0
 25 20  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 16 40  1  0
 17 41  1  0
 20 42  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  0
 22 46  1  0
 25 47  1  0
M  END

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  N   UNK     0       1.908   0.188   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       2.939  -0.957   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.445  -0.636   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.463  -2.421   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.998  -2.897   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.998  -4.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.463  -4.913   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       3.368  -3.667   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       4.908  -3.667   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.678  -2.333   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.678  -5.001   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.908  -6.334   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.368  -6.334   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.598  -7.668   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.368  -9.002   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       1.058  -7.668   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0       7.218  -5.001   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       7.988  -6.334   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       7.218  -7.668   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       9.528  -6.334   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.433  -5.089   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.898  -5.564   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.898  -7.104   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      13.144  -8.010   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0      10.433  -7.580   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    4    9                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   11   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   20                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

COMPND    HMDB0247524
HETATM    1  N1  UNL     1       3.028  -2.262  -2.450  1.00  0.00           N  
HETATM    2  C1  UNL     1       2.376  -1.831  -1.253  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.282  -2.344  -0.924  1.00  0.00           O  
HETATM    4  C2  UNL     1       3.017  -0.761  -0.418  1.00  0.00           C  
HETATM    5  C3  UNL     1       4.174  -1.503   0.340  1.00  0.00           C  
HETATM    6  C4  UNL     1       4.520  -0.417   1.335  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.179   0.075   1.722  1.00  0.00           C  
HETATM    8  N2  UNL     1       2.239  -0.263   0.633  1.00  0.00           N  
HETATM    9  C6  UNL     1       0.846  -0.171   0.923  1.00  0.00           C  
HETATM   10  O2  UNL     1       0.510  -0.774   2.034  1.00  0.00           O  
HETATM   11  C7  UNL     1      -0.166   0.510   0.177  1.00  0.00           C  
HETATM   12  C8  UNL     1      -0.603   1.838   0.875  1.00  0.00           C  
HETATM   13  C9  UNL     1       0.492   2.836   1.017  1.00  0.00           C  
HETATM   14  C10 UNL     1       0.055   4.145   1.637  1.00  0.00           C  
HETATM   15  O3  UNL     1      -0.386   4.144   2.790  1.00  0.00           O  
HETATM   16  O4  UNL     1       0.190   5.284   0.820  1.00  0.00           O  
HETATM   17  N3  UNL     1      -1.401  -0.194   0.014  1.00  0.00           N  
HETATM   18  C11 UNL     1      -2.314   0.432  -0.967  1.00  0.00           C  
HETATM   19  O5  UNL     1      -1.958   1.487  -1.507  1.00  0.00           O  
HETATM   20  C12 UNL     1      -3.561  -0.267  -1.235  1.00  0.00           C  
HETATM   21  C13 UNL     1      -3.575  -1.630  -1.735  1.00  0.00           C  
HETATM   22  C14 UNL     1      -4.587  -2.378  -0.873  1.00  0.00           C  
HETATM   23  C15 UNL     1      -5.226  -1.349  -0.010  1.00  0.00           C  
HETATM   24  O6  UNL     1      -6.191  -1.603   0.769  1.00  0.00           O  
HETATM   25  N4  UNL     1      -4.590  -0.106  -0.209  1.00  0.00           N  
HETATM   26  H1  UNL     1       2.546  -2.654  -3.282  1.00  0.00           H  
HETATM   27  H2  UNL     1       4.094  -2.266  -2.563  1.00  0.00           H  
HETATM   28  H3  UNL     1       3.529  -0.037  -1.054  1.00  0.00           H  
HETATM   29  H4  UNL     1       4.977  -1.753  -0.353  1.00  0.00           H  
HETATM   30  H5  UNL     1       3.748  -2.366   0.909  1.00  0.00           H  
HETATM   31  H6  UNL     1       5.133  -0.756   2.190  1.00  0.00           H  
HETATM   32  H7  UNL     1       5.120   0.367   0.765  1.00  0.00           H  
HETATM   33  H8  UNL     1       2.801  -0.149   2.707  1.00  0.00           H  
HETATM   34  H9  UNL     1       3.241   1.214   1.584  1.00  0.00           H  
HETATM   35  H10 UNL     1       0.182   0.855  -0.876  1.00  0.00           H  
HETATM   36  H11 UNL     1      -0.892   1.478   1.944  1.00  0.00           H  
HETATM   37  H12 UNL     1      -1.518   2.283   0.503  1.00  0.00           H  
HETATM   38  H13 UNL     1       1.115   3.032   0.140  1.00  0.00           H  
HETATM   39  H14 UNL     1       1.192   2.390   1.808  1.00  0.00           H  
HETATM   40  H15 UNL     1      -0.081   5.253  -0.162  1.00  0.00           H  
HETATM   41  H16 UNL     1      -1.630  -1.056   0.499  1.00  0.00           H  
HETATM   42  H17 UNL     1      -4.008   0.405  -2.143  1.00  0.00           H  
HETATM   43  H18 UNL     1      -2.631  -2.176  -1.820  1.00  0.00           H  
HETATM   44  H19 UNL     1      -4.050  -1.678  -2.775  1.00  0.00           H  
HETATM   45  H20 UNL     1      -4.057  -3.157  -0.338  1.00  0.00           H  
HETATM   46  H21 UNL     1      -5.368  -2.897  -1.493  1.00  0.00           H  
HETATM   47  H22 UNL     1      -4.798   0.774   0.307  1.00  0.00           H  
CONECT    1    2   26   27
CONECT    2    3    3    4
CONECT    4    5    8   28
CONECT    5    6   29   30
CONECT    6    7   31   32
CONECT    7    8   33   34
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   17   35
CONECT   12   13   36   37
CONECT   13   14   38   39
CONECT   14   15   15   16
CONECT   16   40
CONECT   17   18   41
CONECT   18   19   19   20
CONECT   20   21   25   42
CONECT   21   22   43   44
CONECT   22   23   45   46
CONECT   23   24   24   25
CONECT   25   47
END

HMDB0247524
     RDKit          3D
Pyroglutamyl-glutamyl-proline amide
 47 48  0  0  0  0  0  0  0  0999 V2000
    3.0283   -2.2619   -2.4499 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3755   -1.8306   -1.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2821   -2.3435   -0.9238 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0172   -0.7610   -0.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1738   -1.5034    0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5204   -0.4173    1.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1794    0.0750    1.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2387   -0.2628    0.6331 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8463   -0.1710    0.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5105   -0.7745    2.0337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1664    0.5104    0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6033    1.8382    0.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4916    2.8356    1.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0550    4.1449    1.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3861    4.1441    2.7901 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1899    5.2842    0.8200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4009   -0.1942    0.0142 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3136    0.4324   -0.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9585    1.4866   -1.5072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5609   -0.2673   -1.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5747   -1.6303   -1.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5869   -2.3776   -0.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2258   -1.3490   -0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1906   -1.6033    0.7689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5895   -0.1057   -0.2089 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5464   -2.6543   -3.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0945   -2.2663   -2.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5295   -0.0373   -1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9771   -1.7534   -0.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7481   -2.3661    0.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1331   -0.7563    2.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1203    0.3666    0.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8009   -0.1492    2.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2410    1.2139    1.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1821    0.8547   -0.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8916    1.4776    1.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5179    2.2834    0.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1152    3.0319    0.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1924    2.3898    1.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0808    5.2531   -0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6301   -1.0565    0.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0076    0.4049   -2.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6312   -2.1760   -1.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0501   -1.6778   -2.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0573   -3.1574   -0.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3678   -2.8970   -1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7978    0.7739    0.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 11 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
  8  4  1  0
 25 20  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 16 40  1  0
 17 41  1  0
 20 42  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  0
 22 46  1  0
 25 47  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₅H₂₂N₄O₆

Average Molecular Weight

354.363

Monoisotopic Molecular Weight

354.153934444

IUPAC Name

5-(2-carbamoylpyrrolidin-1-yl)-5-oxo-4-[(5-oxopyrrolidin-2-yl)formamido]pentanoic acid

Traditional Name

5-(2-carbamoylpyrrolidin-1-yl)-5-oxo-4-[(5-oxopyrrolidin-2-yl)formamido]pentanoic acid

CAS Registry Number

Not Available

SMILES

NC(=O)C1CCCN1C(=O)C(CCC(O)=O)NC(=O)C1CCC(=O)N1

InChI Identifier

InChI=1S/C15H22N4O6/c16-13(23)10-2-1-7-19(10)15(25)9(4-6-12(21)22)18-14(24)8-3-5-11(20)17-8/h8-10H,1-7H2,(H2,16,23)(H,17,20)(H,18,24)(H,21,22)

InChI Key

HYZBGWLLSXSYLX-UHFFFAOYSA-N

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
Proline or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
N-acylpyrrolidine
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
Heterocyclic fatty acid
Fatty acyl
Fatty acid
Pyrrolidone
2-pyrrolidone
Tertiary carboxylic acid amide
Pyrrolidine
Secondary carboxylic acid amide
Carboxamide group
Lactam
Primary carboxylic acid amide
Azacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Carboxylic acid
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Carbonyl group
Organic nitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-2.2	ALOGPS
logP	-2.9	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	4.17	ChemAxon
pKa (Strongest Basic)	-2.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	158.9 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	82.98 m³·mol⁻¹	ChemAxon
Polarizability	33.91 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	173.171	30932474
DeepCCS	[M-H]-	170.813	30932474
DeepCCS	[M-2H]-	204.205	30932474
DeepCCS	[M+Na]+	179.432	30932474
AllCCS	[M+H]+	179.4	32859911
AllCCS	[M+H-H2O]+	176.8	32859911
AllCCS	[M+NH4]+	181.9	32859911
AllCCS	[M+Na]+	182.6	32859911
AllCCS	[M-H]-	179.9	32859911
AllCCS	[M+Na-2H]-	179.8	32859911
AllCCS	[M+HCOO]-	179.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pyroglutamyl-glutamyl-proline amide	NC(=O)C1CCCN1C(=O)C(CCC(O)=O)NC(=O)C1CCC(=O)N1	3883.6	Standard polar	33892256
Pyroglutamyl-glutamyl-proline amide	NC(=O)C1CCCN1C(=O)C(CCC(O)=O)NC(=O)C1CCC(=O)N1	2946.9	Standard non polar	33892256
Pyroglutamyl-glutamyl-proline amide	NC(=O)C1CCCN1C(=O)C(CCC(O)=O)NC(=O)C1CCC(=O)N1	3511.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pyroglutamyl-glutamyl-proline amide,2TMS,isomer #1	C[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CCC(=O)O[Si](C)(C)C)NC(=O)C1CCC(=O)N1	3288.4	Semi standard non polar	33892256
Pyroglutamyl-glutamyl-proline amide,2TMS,isomer #1	C[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CCC(=O)O[Si](C)(C)C)NC(=O)C1CCC(=O)N1	3196.0	Standard non polar	33892256
Pyroglutamyl-glutamyl-proline amide,2TMS,isomer #1	C[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CCC(=O)O[Si](C)(C)C)NC(=O)C1CCC(=O)N1	5412.2	Standard polar	33892256
Pyroglutamyl-glutamyl-proline amide,2TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(C(=O)N1CCCC1C(N)=O)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C	3276.8	Semi standard non polar	33892256
Pyroglutamyl-glutamyl-proline amide,2TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(C(=O)N1CCCC1C(N)=O)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C	3108.5	Standard non polar	33892256
Pyroglutamyl-glutamyl-proline amide,2TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(C(=O)N1CCCC1C(N)=O)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C	5479.6	Standard polar	33892256
Pyroglutamyl-glutamyl-proline amide,2TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(NC(=O)C1CCC(=O)N1[Si](C)(C)C)C(=O)N1CCCC1C(N)=O	3183.8	Semi standard non polar	33892256
Pyroglutamyl-glutamyl-proline amide,2TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(NC(=O)C1CCC(=O)N1[Si](C)(C)C)C(=O)N1CCCC1C(N)=O	3109.0	Standard non polar	33892256
Pyroglutamyl-glutamyl-proline amide,2TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(NC(=O)C1CCC(=O)N1[Si](C)(C)C)C(=O)N1CCCC1C(N)=O	5299.3	Standard polar	33892256
Pyroglutamyl-glutamyl-proline amide,2TMS,isomer #4	C[Si](C)(C)N(C(=O)C1CCCN1C(=O)C(CCC(=O)O)NC(=O)C1CCC(=O)N1)[Si](C)(C)C	3402.3	Semi standard non polar	33892256
Pyroglutamyl-glutamyl-proline amide,2TMS,isomer #4	C[Si](C)(C)N(C(=O)C1CCCN1C(=O)C(CCC(=O)O)NC(=O)C1CCC(=O)N1)[Si](C)(C)C	3227.1	Standard non polar	33892256
Pyroglutamyl-glutamyl-proline amide,2TMS,isomer #4	C[Si](C)(C)N(C(=O)C1CCCN1C(=O)C(CCC(=O)O)NC(=O)C1CCC(=O)N1)[Si](C)(C)C	5285.1	Standard polar	33892256
Pyroglutamyl-glutamyl-proline amide,2TMS,isomer #5	C[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C	3315.0	Semi standard non polar	33892256
Pyroglutamyl-glutamyl-proline amide,2TMS,isomer #5	C[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C	3177.2	Standard non polar	33892256
Pyroglutamyl-glutamyl-proline amide,2TMS,isomer #5	C[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C	5261.4	Standard polar	33892256
Pyroglutamyl-glutamyl-proline amide,2TMS,isomer #6	C[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CCC(=O)O)NC(=O)C1CCC(=O)N1[Si](C)(C)C	3222.3	Semi standard non polar	33892256
Pyroglutamyl-glutamyl-proline amide,2TMS,isomer #6	C[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CCC(=O)O)NC(=O)C1CCC(=O)N1[Si](C)(C)C	3171.9	Standard non polar	33892256
Pyroglutamyl-glutamyl-proline amide,2TMS,isomer #6	C[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CCC(=O)O)NC(=O)C1CCC(=O)N1[Si](C)(C)C	4957.0	Standard polar	33892256
Pyroglutamyl-glutamyl-proline amide,2TMS,isomer #7	C[Si](C)(C)N1C(=O)CCC1C(=O)N(C(CCC(=O)O)C(=O)N1CCCC1C(N)=O)[Si](C)(C)C	3152.9	Semi standard non polar	33892256
Pyroglutamyl-glutamyl-proline amide,2TMS,isomer #7	C[Si](C)(C)N1C(=O)CCC1C(=O)N(C(CCC(=O)O)C(=O)N1CCCC1C(N)=O)[Si](C)(C)C	3061.3	Standard non polar	33892256
Pyroglutamyl-glutamyl-proline amide,2TMS,isomer #7	C[Si](C)(C)N1C(=O)CCC1C(=O)N(C(CCC(=O)O)C(=O)N1CCCC1C(N)=O)[Si](C)(C)C	5193.6	Standard polar	33892256
Pyroglutamyl-glutamyl-proline amide,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(NC(=O)C1CCC(=O)N1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C	3328.7	Semi standard non polar	33892256
Pyroglutamyl-glutamyl-proline amide,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(NC(=O)C1CCC(=O)N1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C	3273.0	Standard non polar	33892256
Pyroglutamyl-glutamyl-proline amide,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(NC(=O)C1CCC(=O)N1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C	4842.7	Standard polar	33892256
Pyroglutamyl-glutamyl-proline amide,3TMS,isomer #2	C[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CCC(=O)O[Si](C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C	3245.9	Semi standard non polar	33892256
Pyroglutamyl-glutamyl-proline amide,3TMS,isomer #2	C[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CCC(=O)O[Si](C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C	3226.0	Standard non polar	33892256
Pyroglutamyl-glutamyl-proline amide,3TMS,isomer #2	C[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CCC(=O)O[Si](C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C	4813.5	Standard polar	33892256
Pyroglutamyl-glutamyl-proline amide,3TMS,isomer #3	C[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CCC(=O)O[Si](C)(C)C)NC(=O)C1CCC(=O)N1[Si](C)(C)C	3176.0	Semi standard non polar	33892256
Pyroglutamyl-glutamyl-proline amide,3TMS,isomer #3	C[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CCC(=O)O[Si](C)(C)C)NC(=O)C1CCC(=O)N1[Si](C)(C)C	3235.3	Standard non polar	33892256
Pyroglutamyl-glutamyl-proline amide,3TMS,isomer #3	C[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CCC(=O)O[Si](C)(C)C)NC(=O)C1CCC(=O)N1[Si](C)(C)C	4554.2	Standard polar	33892256
Pyroglutamyl-glutamyl-proline amide,3TMS,isomer #4	C[Si](C)(C)OC(=O)CCC(C(=O)N1CCCC1C(N)=O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	3093.6	Semi standard non polar	33892256
Pyroglutamyl-glutamyl-proline amide,3TMS,isomer #4	C[Si](C)(C)OC(=O)CCC(C(=O)N1CCCC1C(N)=O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	3138.5	Standard non polar	33892256
Pyroglutamyl-glutamyl-proline amide,3TMS,isomer #4	C[Si](C)(C)OC(=O)CCC(C(=O)N1CCCC1C(N)=O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	4916.4	Standard polar	33892256
Pyroglutamyl-glutamyl-proline amide,3TMS,isomer #5	C[Si](C)(C)N(C(=O)C1CCC(=O)N1)C(CCC(=O)O)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C	3380.7	Semi standard non polar	33892256
Pyroglutamyl-glutamyl-proline amide,3TMS,isomer #5	C[Si](C)(C)N(C(=O)C1CCC(=O)N1)C(CCC(=O)O)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C	3265.9	Standard non polar	33892256
Pyroglutamyl-glutamyl-proline amide,3TMS,isomer #5	C[Si](C)(C)N(C(=O)C1CCC(=O)N1)C(CCC(=O)O)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C	4701.6	Standard polar	33892256
Pyroglutamyl-glutamyl-proline amide,3TMS,isomer #6	C[Si](C)(C)N1C(=O)CCC1C(=O)NC(CCC(=O)O)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C	3289.0	Semi standard non polar	33892256
Pyroglutamyl-glutamyl-proline amide,3TMS,isomer #6	C[Si](C)(C)N1C(=O)CCC1C(=O)NC(CCC(=O)O)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C	3273.4	Standard non polar	33892256
Pyroglutamyl-glutamyl-proline amide,3TMS,isomer #6	C[Si](C)(C)N1C(=O)CCC1C(=O)NC(CCC(=O)O)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C	4496.5	Standard polar	33892256
Pyroglutamyl-glutamyl-proline amide,3TMS,isomer #7	C[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	3140.0	Semi standard non polar	33892256
Pyroglutamyl-glutamyl-proline amide,3TMS,isomer #7	C[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	3205.1	Standard non polar	33892256
Pyroglutamyl-glutamyl-proline amide,3TMS,isomer #7	C[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	4460.6	Standard polar	33892256
Pyroglutamyl-glutamyl-proline amide,4TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C	3291.5	Semi standard non polar	33892256
Pyroglutamyl-glutamyl-proline amide,4TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C	3294.0	Standard non polar	33892256
Pyroglutamyl-glutamyl-proline amide,4TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C	4331.6	Standard polar	33892256
Pyroglutamyl-glutamyl-proline amide,4TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(NC(=O)C1CCC(=O)N1[Si](C)(C)C)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C	3241.3	Semi standard non polar	33892256
Pyroglutamyl-glutamyl-proline amide,4TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(NC(=O)C1CCC(=O)N1[Si](C)(C)C)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C	3321.6	Standard non polar	33892256
Pyroglutamyl-glutamyl-proline amide,4TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(NC(=O)C1CCC(=O)N1[Si](C)(C)C)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C	4155.4	Standard polar	33892256
Pyroglutamyl-glutamyl-proline amide,4TMS,isomer #3	C[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CCC(=O)O[Si](C)(C)C)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	3093.0	Semi standard non polar	33892256
Pyroglutamyl-glutamyl-proline amide,4TMS,isomer #3	C[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CCC(=O)O[Si](C)(C)C)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	3252.3	Standard non polar	33892256
Pyroglutamyl-glutamyl-proline amide,4TMS,isomer #3	C[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CCC(=O)O[Si](C)(C)C)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	4110.9	Standard polar	33892256
Pyroglutamyl-glutamyl-proline amide,4TMS,isomer #4	C[Si](C)(C)N1C(=O)CCC1C(=O)N(C(CCC(=O)O)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3238.0	Semi standard non polar	33892256
Pyroglutamyl-glutamyl-proline amide,4TMS,isomer #4	C[Si](C)(C)N1C(=O)CCC1C(=O)N(C(CCC(=O)O)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3303.1	Standard non polar	33892256
Pyroglutamyl-glutamyl-proline amide,4TMS,isomer #4	C[Si](C)(C)N1C(=O)CCC1C(=O)N(C(CCC(=O)O)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4084.7	Standard polar	33892256
Pyroglutamyl-glutamyl-proline amide,5TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	3210.1	Semi standard non polar	33892256
Pyroglutamyl-glutamyl-proline amide,5TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	3341.2	Standard non polar	33892256
Pyroglutamyl-glutamyl-proline amide,5TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	3774.8	Standard polar	33892256
Pyroglutamyl-glutamyl-proline amide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CCC(=O)O[Si](C)(C)C(C)(C)C)NC(=O)C1CCC(=O)N1	3824.9	Semi standard non polar	33892256
Pyroglutamyl-glutamyl-proline amide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CCC(=O)O[Si](C)(C)C(C)(C)C)NC(=O)C1CCC(=O)N1	3591.6	Standard non polar	33892256
Pyroglutamyl-glutamyl-proline amide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CCC(=O)O[Si](C)(C)C(C)(C)C)NC(=O)C1CCC(=O)N1	5091.1	Standard polar	33892256
Pyroglutamyl-glutamyl-proline amide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)N1CCCC1C(N)=O)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C(C)(C)C	3793.7	Semi standard non polar	33892256
Pyroglutamyl-glutamyl-proline amide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)N1CCCC1C(N)=O)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C(C)(C)C	3526.7	Standard non polar	33892256
Pyroglutamyl-glutamyl-proline amide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)N1CCCC1C(N)=O)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C(C)(C)C	5237.9	Standard polar	33892256
Pyroglutamyl-glutamyl-proline amide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(N)=O	3741.4	Semi standard non polar	33892256
Pyroglutamyl-glutamyl-proline amide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(N)=O	3536.8	Standard non polar	33892256
Pyroglutamyl-glutamyl-proline amide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(N)=O	5111.6	Standard polar	33892256
Pyroglutamyl-glutamyl-proline amide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)C1CCCN1C(=O)C(CCC(=O)O)NC(=O)C1CCC(=O)N1)[Si](C)(C)C(C)(C)C	3860.0	Semi standard non polar	33892256
Pyroglutamyl-glutamyl-proline amide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)C1CCCN1C(=O)C(CCC(=O)O)NC(=O)C1CCC(=O)N1)[Si](C)(C)C(C)(C)C	3590.2	Standard non polar	33892256
Pyroglutamyl-glutamyl-proline amide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)C1CCCN1C(=O)C(CCC(=O)O)NC(=O)C1CCC(=O)N1)[Si](C)(C)C(C)(C)C	5037.4	Standard polar	33892256
Pyroglutamyl-glutamyl-proline amide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C(C)(C)C	3810.0	Semi standard non polar	33892256
Pyroglutamyl-glutamyl-proline amide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C(C)(C)C	3556.0	Standard non polar	33892256
Pyroglutamyl-glutamyl-proline amide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C(C)(C)C	4974.3	Standard polar	33892256
Pyroglutamyl-glutamyl-proline amide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CCC(=O)O)NC(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C	3758.6	Semi standard non polar	33892256
Pyroglutamyl-glutamyl-proline amide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CCC(=O)O)NC(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C	3572.2	Standard non polar	33892256
Pyroglutamyl-glutamyl-proline amide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CCC(=O)O)NC(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C	4801.6	Standard polar	33892256
Pyroglutamyl-glutamyl-proline amide,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N1C(=O)CCC1C(=O)N(C(CCC(=O)O)C(=O)N1CCCC1C(N)=O)[Si](C)(C)C(C)(C)C	3702.7	Semi standard non polar	33892256
Pyroglutamyl-glutamyl-proline amide,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N1C(=O)CCC1C(=O)N(C(CCC(=O)O)C(=O)N1CCCC1C(N)=O)[Si](C)(C)C(C)(C)C	3472.1	Standard non polar	33892256
Pyroglutamyl-glutamyl-proline amide,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N1C(=O)CCC1C(=O)N(C(CCC(=O)O)C(=O)N1CCCC1C(N)=O)[Si](C)(C)C(C)(C)C	5032.8	Standard polar	33892256
Pyroglutamyl-glutamyl-proline amide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C1CCC(=O)N1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4037.2	Semi standard non polar	33892256
Pyroglutamyl-glutamyl-proline amide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C1CCC(=O)N1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3816.7	Standard non polar	33892256
Pyroglutamyl-glutamyl-proline amide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C1CCC(=O)N1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4634.5	Standard polar	33892256
Pyroglutamyl-glutamyl-proline amide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CCC(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C(C)(C)C	3976.2	Semi standard non polar	33892256
Pyroglutamyl-glutamyl-proline amide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CCC(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C(C)(C)C	3782.8	Standard non polar	33892256
Pyroglutamyl-glutamyl-proline amide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CCC(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C(C)(C)C	4615.1	Standard polar	33892256
Pyroglutamyl-glutamyl-proline amide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CCC(=O)O[Si](C)(C)C(C)(C)C)NC(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C	3931.5	Semi standard non polar	33892256
Pyroglutamyl-glutamyl-proline amide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CCC(=O)O[Si](C)(C)C(C)(C)C)NC(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C	3803.5	Standard non polar	33892256
Pyroglutamyl-glutamyl-proline amide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CCC(=O)O[Si](C)(C)C(C)(C)C)NC(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C	4471.8	Standard polar	33892256
Pyroglutamyl-glutamyl-proline amide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)N1CCCC1C(N)=O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3880.8	Semi standard non polar	33892256
Pyroglutamyl-glutamyl-proline amide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)N1CCCC1C(N)=O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3713.8	Standard non polar	33892256
Pyroglutamyl-glutamyl-proline amide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)N1CCCC1C(N)=O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4761.9	Standard polar	33892256
Pyroglutamyl-glutamyl-proline amide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)C1CCC(=O)N1)C(CCC(=O)O)C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4059.3	Semi standard non polar	33892256
Pyroglutamyl-glutamyl-proline amide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)C1CCC(=O)N1)C(CCC(=O)O)C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3790.1	Standard non polar	33892256
Pyroglutamyl-glutamyl-proline amide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)C1CCC(=O)N1)C(CCC(=O)O)C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4541.3	Standard polar	33892256
Pyroglutamyl-glutamyl-proline amide,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N1C(=O)CCC1C(=O)NC(CCC(=O)O)C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4025.1	Semi standard non polar	33892256
Pyroglutamyl-glutamyl-proline amide,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N1C(=O)CCC1C(=O)NC(CCC(=O)O)C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3823.2	Standard non polar	33892256
Pyroglutamyl-glutamyl-proline amide,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N1C(=O)CCC1C(=O)NC(CCC(=O)O)C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4425.0	Standard polar	33892256
Pyroglutamyl-glutamyl-proline amide,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3877.7	Semi standard non polar	33892256
Pyroglutamyl-glutamyl-proline amide,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3762.1	Standard non polar	33892256
Pyroglutamyl-glutamyl-proline amide,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CCC(=O)O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4427.6	Standard polar	33892256
Pyroglutamyl-glutamyl-proline amide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C(C)(C)C	4227.3	Semi standard non polar	33892256
Pyroglutamyl-glutamyl-proline amide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C(C)(C)C	3974.6	Standard non polar	33892256
Pyroglutamyl-glutamyl-proline amide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C(C)(C)C	4317.3	Standard polar	33892256
Pyroglutamyl-glutamyl-proline amide,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4184.3	Semi standard non polar	33892256
Pyroglutamyl-glutamyl-proline amide,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4012.0	Standard non polar	33892256
Pyroglutamyl-glutamyl-proline amide,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4209.2	Standard polar	33892256
Pyroglutamyl-glutamyl-proline amide,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CCC(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4060.9	Semi standard non polar	33892256
Pyroglutamyl-glutamyl-proline amide,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CCC(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3949.6	Standard non polar	33892256
Pyroglutamyl-glutamyl-proline amide,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CCC(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4226.9	Standard polar	33892256
Pyroglutamyl-glutamyl-proline amide,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C(=O)CCC1C(=O)N(C(CCC(=O)O)C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4176.6	Semi standard non polar	33892256
Pyroglutamyl-glutamyl-proline amide,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C(=O)CCC1C(=O)N(C(CCC(=O)O)C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3984.1	Standard non polar	33892256
Pyroglutamyl-glutamyl-proline amide,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C(=O)CCC1C(=O)N(C(CCC(=O)O)C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4182.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Pyroglutamyl-glutamyl-proline amide GC-MS (Non-derivatized) - 70eV, Positive	splash10-03e9-9272000000-2a6f8d2ebe763c7ad8d1	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyroglutamyl-glutamyl-proline amide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyroglutamyl-glutamyl-proline amide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyroglutamyl-glutamyl-proline amide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyroglutamyl-glutamyl-proline amide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyroglutamyl-glutamyl-proline amide GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyroglutamyl-glutamyl-proline amide GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyroglutamyl-glutamyl-proline amide GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyroglutamyl-glutamyl-proline amide GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyroglutamyl-glutamyl-proline amide GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	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 - Pyroglutamyl-glutamyl-proline amide 10V, Positive-QTOF	splash10-0a4m-3509000000-bb8eb6134c07ec8b0f97	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyroglutamyl-glutamyl-proline amide 20V, Positive-QTOF	splash10-054y-4915000000-8e08be856be5068f351b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyroglutamyl-glutamyl-proline amide 40V, Positive-QTOF	splash10-01q9-9610000000-73b11a384a69a00d0e14	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyroglutamyl-glutamyl-proline amide 10V, Negative-QTOF	splash10-0udi-0019000000-6f720710570e4aa75c80	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyroglutamyl-glutamyl-proline amide 20V, Negative-QTOF	splash10-0006-9846000000-9035e8d7de9dadf9cb79	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyroglutamyl-glutamyl-proline amide 40V, Negative-QTOF	splash10-0006-9820000000-bcc79a3f3d40881455e5	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3474825

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4267593

PDB ID

Not Available

ChEBI ID

Not Available

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Pyroglutamyl-glutamyl-proline amide (HMDB0247524)

MOL for HMDB0247524 (Pyroglutamyl-glutamyl-proline amide)

3D MOL for HMDB0247524 (Pyroglutamyl-glutamyl-proline amide)

3D SDF for HMDB0247524 (Pyroglutamyl-glutamyl-proline amide)

3D-SDF for HMDB0247524 (Pyroglutamyl-glutamyl-proline amide)

PDB for HMDB0247524 (Pyroglutamyl-glutamyl-proline amide)

3D PDB for HMDB0247524 (Pyroglutamyl-glutamyl-proline amide)

SMILES for HMDB0247524 (Pyroglutamyl-glutamyl-proline amide)

INCHI for HMDB0247524 (Pyroglutamyl-glutamyl-proline amide)

Structure for HMDB0247524 (Pyroglutamyl-glutamyl-proline amide)

3D Structure for HMDB0247524 (Pyroglutamyl-glutamyl-proline amide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra