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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:57:45 UTC

Update Date

2021-09-26 22:54:39 UTC

HMDB ID

HMDB0245915

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Pyroglutamyl-3-methylhistidyl-prolinamide

Description

Pyroglutamyl-3-methylhistidyl-prolinamide belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Based on a literature review very few articles have been published on Pyroglutamyl-3-methylhistidyl-prolinamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pyroglutamyl-3-methylhistidyl-prolinamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pyroglutamyl-3-methylhistidyl-prolinamide 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


  Mrv1652309112100582D          

 27 29  0  0  0  0            999 V2000
    2.1151   -5.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1151   -6.1656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7826   -6.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5276   -7.4351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7026   -7.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4477   -6.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6631   -6.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0500   -6.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7346   -6.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9062   -5.8857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3477   -7.2447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2615   -8.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0152   -8.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5672   -7.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1547   -7.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4903   -6.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0053   -5.6520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3107   -6.2332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6463   -5.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1614   -4.8121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4668   -5.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0188   -6.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7725   -5.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6863   -4.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2993   -4.2984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8793   -4.6789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2215   -7.7546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  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  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 21 26  1  0  0  0  0
  8 27  1  0  0  0  0
M  END

HMDB0245915
     RDKit          3D
Pyroglutamyl-3-methylhistidyl-prolinamide
 51 53  0  0  0  0  0  0  0  0999 V2000
    5.2929    2.7099   -0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7206    1.3172   -0.3598 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8832    0.9104   -0.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9285   -0.4358   -0.9228 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7785   -0.8669   -0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0298    0.2252   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6979    0.1838    0.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6419    0.1610   -0.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    1.4091   -1.2546 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2684    0.1998    0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6685    1.3128    0.0162 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5824   -0.9110    0.5826 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0744   -2.2621    0.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5129   -2.6483    2.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9378   -2.1797    1.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7521   -0.8699    1.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7771   -0.6709    0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3791   -0.5702   -1.0936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1550   -0.5952    0.3729 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0859   -0.4050   -0.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7353   -0.2989   -1.8703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5267   -0.3289   -0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8164    0.8668    0.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1819    1.9226   -0.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9156    1.1796   -1.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8497    1.6317   -2.2266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3361   -0.1336   -1.5270 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0358    3.1626   -1.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4834    2.7560    0.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1913    3.2240    0.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6576    1.5945   -1.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5307   -1.9312   -0.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5315    1.0465    1.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396   -0.7253    1.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7723   -0.7105   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5746    1.2243   -1.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9348    1.5612   -1.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4902   -2.9015   -0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1422   -2.4004    0.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807   -2.0174    2.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5731   -3.7216    2.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4537   -2.0766    2.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4241   -2.9336    1.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8725   -0.0589    1.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4698   -0.6817    1.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8061   -1.2480    0.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6148    0.6080    1.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8657    1.0978    1.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2319    2.3683   -0.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8047    2.7396   -0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4836   -0.8296   -2.2792 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
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
  6  2  1  0
 16 12  1  0
 27 22  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  5 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 19 45  1  0
 22 46  1  0
 23 47  1  0
 23 48  1  0
 24 49  1  0
 24 50  1  0
 27 51  1  0
M  END


  Mrv1652309112100582D          

 27 29  0  0  0  0            999 V2000
    2.1151   -5.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1151   -6.1656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7826   -6.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5276   -7.4351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7026   -7.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4477   -6.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6631   -6.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0500   -6.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7346   -6.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9062   -5.8857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3477   -7.2447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2615   -8.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0152   -8.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5672   -7.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1547   -7.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4903   -6.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0053   -5.6520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3107   -6.2332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6463   -5.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1614   -4.8121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4668   -5.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0188   -6.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7725   -5.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6863   -4.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2993   -4.2984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8793   -4.6789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2215   -7.7546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  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  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 21 26  1  0  0  0  0
  8 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245915

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C=NC=C1CC(N)C(=O)N1CCCC1C(=O)NC(=O)C1CCC(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C17H24N6O4/c1-22-9-19-8-10(22)7-11(18)17(27)23-6-2-3-13(23)16(26)21-15(25)12-4-5-14(24)20-12/h8-9,11-13H,2-7,18H2,1H3,(H,20,24)(H,21,25,26)

> <INCHI_KEY>
QQOVFOJJOXRGOK-UHFFFAOYSA-N

> <FORMULA>
C17H24N6O4

> <MOLECULAR_WEIGHT>
376.417

> <EXACT_MASS>
376.185903277

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
37.01514172305677

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{1-[2-amino-3-(1-methyl-1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl}-5-oxopyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
-0.95

> <JCHEM_LOGP>
-2.874390962333333

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.70977251959495

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.057391102762999

> <JCHEM_PKA_STRONGEST_BASIC>
7.716297510928623

> <JCHEM_POLAR_SURFACE_AREA>
139.42000000000002

> <JCHEM_REFRACTIVITY>
94.77439999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.47e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{1-[2-amino-3-(3-methylimidazol-4-yl)propanoyl]pyrrolidine-2-carbonyl}-5-oxopyrrolidine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0245915
     RDKit          3D
Pyroglutamyl-3-methylhistidyl-prolinamide
 51 53  0  0  0  0  0  0  0  0999 V2000
    5.2929    2.7099   -0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7206    1.3172   -0.3598 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8832    0.9104   -0.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9285   -0.4358   -0.9228 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7785   -0.8669   -0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0298    0.2252   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6979    0.1838    0.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6419    0.1610   -0.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    1.4091   -1.2546 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2684    0.1998    0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6685    1.3128    0.0162 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5824   -0.9110    0.5826 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0744   -2.2621    0.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5129   -2.6483    2.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9378   -2.1797    1.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7521   -0.8699    1.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7771   -0.6709    0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3791   -0.5702   -1.0936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1550   -0.5952    0.3729 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0859   -0.4050   -0.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7353   -0.2989   -1.8703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5267   -0.3289   -0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8164    0.8668    0.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1819    1.9226   -0.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9156    1.1796   -1.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8497    1.6317   -2.2266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3361   -0.1336   -1.5270 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0358    3.1626   -1.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4834    2.7560    0.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1913    3.2240    0.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6576    1.5945   -1.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5307   -1.9312   -0.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5315    1.0465    1.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396   -0.7253    1.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7723   -0.7105   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5746    1.2243   -1.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9348    1.5612   -1.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4902   -2.9015   -0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1422   -2.4004    0.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807   -2.0174    2.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5731   -3.7216    2.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4537   -2.0766    2.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4241   -2.9336    1.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8725   -0.0589    1.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4698   -0.6817    1.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8061   -1.2480    0.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6148    0.6080    1.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8657    1.0978    1.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2319    2.3683   -0.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8047    2.7396   -0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4836   -0.8296   -2.2792 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
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
  6  2  1  0
 16 12  1  0
 27 22  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  5 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 19 45  1  0
 22 46  1  0
 23 47  1  0
 23 48  1  0
 24 49  1  0
 24 50  1  0
 27 51  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       3.948  -9.969   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       3.948 -11.509   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       5.194 -12.414   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       4.718 -13.879   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       3.178 -13.879   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.702 -12.414   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.238 -11.938   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.093 -12.969   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.371 -12.493   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.692 -10.987   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0      -2.516 -13.523   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -2.355 -15.055   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.762 -15.681   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.792 -14.537   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.022 -13.203   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.648 -11.796   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.743 -10.550   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0      -6.180 -11.635   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      -6.806 -10.229   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -5.901  -8.983   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -8.338 -10.068   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -9.368 -11.212   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -10.775 -10.586   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -10.614  -9.054   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0     -11.759  -8.024   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0      -9.108  -8.734   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0       0.413 -14.475   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    2    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   27                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   11   16                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   21                                                       
CONECT   27    8                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0245915
HETATM    1  C1  UNL     1       5.293   2.710  -0.165  1.00  0.00           C  
HETATM    2  N1  UNL     1       5.721   1.317  -0.360  1.00  0.00           N  
HETATM    3  C2  UNL     1       6.883   0.910  -0.910  1.00  0.00           C  
HETATM    4  N2  UNL     1       6.929  -0.436  -0.923  1.00  0.00           N  
HETATM    5  C3  UNL     1       5.779  -0.867  -0.374  1.00  0.00           C  
HETATM    6  C4  UNL     1       5.030   0.225  -0.025  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.698   0.184   0.608  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.642   0.161  -0.494  1.00  0.00           C  
HETATM    9  N3  UNL     1       2.858   1.409  -1.255  1.00  0.00           N  
HETATM   10  C7  UNL     1       1.268   0.200   0.044  1.00  0.00           C  
HETATM   11  O1  UNL     1       0.668   1.313   0.016  1.00  0.00           O  
HETATM   12  N4  UNL     1       0.582  -0.911   0.583  1.00  0.00           N  
HETATM   13  C8  UNL     1       1.074  -2.262   0.676  1.00  0.00           C  
HETATM   14  C9  UNL     1       0.513  -2.648   2.054  1.00  0.00           C  
HETATM   15  C10 UNL     1      -0.938  -2.180   1.880  1.00  0.00           C  
HETATM   16  C11 UNL     1      -0.752  -0.870   1.147  1.00  0.00           C  
HETATM   17  C12 UNL     1      -1.777  -0.671   0.085  1.00  0.00           C  
HETATM   18  O2  UNL     1      -1.379  -0.570  -1.094  1.00  0.00           O  
HETATM   19  N5  UNL     1      -3.155  -0.595   0.373  1.00  0.00           N  
HETATM   20  C13 UNL     1      -4.086  -0.405  -0.676  1.00  0.00           C  
HETATM   21  O3  UNL     1      -3.735  -0.299  -1.870  1.00  0.00           O  
HETATM   22  C14 UNL     1      -5.527  -0.329  -0.348  1.00  0.00           C  
HETATM   23  C15 UNL     1      -5.816   0.867   0.536  1.00  0.00           C  
HETATM   24  C16 UNL     1      -6.182   1.923  -0.457  1.00  0.00           C  
HETATM   25  C17 UNL     1      -6.916   1.180  -1.510  1.00  0.00           C  
HETATM   26  O4  UNL     1      -7.850   1.632  -2.227  1.00  0.00           O  
HETATM   27  N6  UNL     1      -6.336  -0.134  -1.527  1.00  0.00           N  
HETATM   28  H1  UNL     1       5.036   3.163  -1.123  1.00  0.00           H  
HETATM   29  H2  UNL     1       4.483   2.756   0.584  1.00  0.00           H  
HETATM   30  H3  UNL     1       6.191   3.224   0.266  1.00  0.00           H  
HETATM   31  H4  UNL     1       7.658   1.594  -1.282  1.00  0.00           H  
HETATM   32  H5  UNL     1       5.531  -1.931  -0.249  1.00  0.00           H  
HETATM   33  H6  UNL     1       3.532   1.046   1.293  1.00  0.00           H  
HETATM   34  H7  UNL     1       3.640  -0.725   1.227  1.00  0.00           H  
HETATM   35  H8  UNL     1       2.772  -0.710  -1.138  1.00  0.00           H  
HETATM   36  H9  UNL     1       3.575   1.224  -1.987  1.00  0.00           H  
HETATM   37  H10 UNL     1       1.935   1.561  -1.758  1.00  0.00           H  
HETATM   38  H11 UNL     1       0.490  -2.902  -0.038  1.00  0.00           H  
HETATM   39  H12 UNL     1       2.142  -2.400   0.587  1.00  0.00           H  
HETATM   40  H13 UNL     1       0.981  -2.017   2.825  1.00  0.00           H  
HETATM   41  H14 UNL     1       0.573  -3.722   2.234  1.00  0.00           H  
HETATM   42  H15 UNL     1      -1.454  -2.077   2.834  1.00  0.00           H  
HETATM   43  H16 UNL     1      -1.424  -2.934   1.201  1.00  0.00           H  
HETATM   44  H17 UNL     1      -0.872  -0.059   1.899  1.00  0.00           H  
HETATM   45  H18 UNL     1      -3.470  -0.682   1.366  1.00  0.00           H  
HETATM   46  H19 UNL     1      -5.806  -1.248   0.209  1.00  0.00           H  
HETATM   47  H20 UNL     1      -6.615   0.608   1.244  1.00  0.00           H  
HETATM   48  H21 UNL     1      -4.866   1.098   1.074  1.00  0.00           H  
HETATM   49  H22 UNL     1      -5.232   2.368  -0.857  1.00  0.00           H  
HETATM   50  H23 UNL     1      -6.805   2.740  -0.005  1.00  0.00           H  
HETATM   51  H24 UNL     1      -6.484  -0.830  -2.279  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3    6
CONECT    3    4    4   31
CONECT    4    5
CONECT    5    6    6   32
CONECT    6    7
CONECT    7    8   33   34
CONECT    8    9   10   35
CONECT    9   36   37
CONECT   10   11   11   12
CONECT   12   13   16
CONECT   13   14   38   39
CONECT   14   15   40   41
CONECT   15   16   42   43
CONECT   16   17   44
CONECT   17   18   18   19
CONECT   19   20   45
CONECT   20   21   21   22
CONECT   22   23   27   46
CONECT   23   24   47   48
CONECT   24   25   49   50
CONECT   25   26   26   27
CONECT   27   51
END

HMDB0245915
     RDKit          3D
Pyroglutamyl-3-methylhistidyl-prolinamide
 51 53  0  0  0  0  0  0  0  0999 V2000
    5.2929    2.7099   -0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7206    1.3172   -0.3598 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8832    0.9104   -0.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9285   -0.4358   -0.9228 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7785   -0.8669   -0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0298    0.2252   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6979    0.1838    0.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6419    0.1610   -0.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    1.4091   -1.2546 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2684    0.1998    0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6685    1.3128    0.0162 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5824   -0.9110    0.5826 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0744   -2.2621    0.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5129   -2.6483    2.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9378   -2.1797    1.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7521   -0.8699    1.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7771   -0.6709    0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3791   -0.5702   -1.0936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1550   -0.5952    0.3729 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0859   -0.4050   -0.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7353   -0.2989   -1.8703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5267   -0.3289   -0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8164    0.8668    0.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1819    1.9226   -0.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9156    1.1796   -1.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8497    1.6317   -2.2266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3361   -0.1336   -1.5270 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0358    3.1626   -1.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4834    2.7560    0.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1913    3.2240    0.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6576    1.5945   -1.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5307   -1.9312   -0.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5315    1.0465    1.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396   -0.7253    1.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7723   -0.7105   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5746    1.2243   -1.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9348    1.5612   -1.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4902   -2.9015   -0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1422   -2.4004    0.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807   -2.0174    2.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5731   -3.7216    2.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4537   -2.0766    2.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4241   -2.9336    1.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8725   -0.0589    1.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4698   -0.6817    1.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8061   -1.2480    0.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6148    0.6080    1.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8657    1.0978    1.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2319    2.3683   -0.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8047    2.7396   -0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4836   -0.8296   -2.2792 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
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
  6  2  1  0
 16 12  1  0
 27 22  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  5 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 19 45  1  0
 22 46  1  0
 23 47  1  0
 23 48  1  0
 24 49  1  0
 24 50  1  0
 27 51  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₇H₂₄N₆O₄

Average Molecular Weight

376.417

Monoisotopic Molecular Weight

376.185903277

IUPAC Name

N-{1-[2-amino-3-(1-methyl-1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl}-5-oxopyrrolidine-2-carboxamide

Traditional Name

N-{1-[2-amino-3-(3-methylimidazol-4-yl)propanoyl]pyrrolidine-2-carbonyl}-5-oxopyrrolidine-2-carboxamide

CAS Registry Number

Not Available

SMILES

CN1C=NC=C1CC(N)C(=O)N1CCCC1C(=O)NC(=O)C1CCC(=O)N1

InChI Identifier

InChI=1S/C17H24N6O4/c1-22-9-19-8-10(22)7-11(18)17(27)23-6-2-3-13(23)16(26)21-15(25)12-4-5-14(24)20-12/h8-9,11-13H,2-7,18H2,1H3,(H,20,24)(H,21,25,26)

InChI Key

QQOVFOJJOXRGOK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
Histidine or derivatives
Proline or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
N-acylpyrrolidine
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
Aralkylamine
N-substituted imidazole
Azole
Imidazole
Heteroaromatic compound
Pyrrolidine
Pyrroline
Tertiary carboxylic acid amide
Cyclic carboximidic acid
Amino acid or derivatives
Lactim
N-acylimine
Carboxamide group
Organoheterocyclic compound
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carbonyl group
Organic oxide
Primary aliphatic amine
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Amine
Primary amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	-0.95	ALOGPS
logP	-2.9	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	11.06	ChemAxon
pKa (Strongest Basic)	7.72	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	139.42 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	94.77 m³·mol⁻¹	ChemAxon
Polarizability	37.02 Å³	ChemAxon
Number of Rings	3	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]+	181.449	30932474
DeepCCS	[M-H]-	179.091	30932474
DeepCCS	[M-2H]-	212.788	30932474
DeepCCS	[M+Na]+	188.057	30932474
AllCCS	[M+H]+	189.5	32859911
AllCCS	[M+H-H2O]+	186.9	32859911
AllCCS	[M+NH4]+	191.9	32859911
AllCCS	[M+Na]+	192.6	32859911
AllCCS	[M-H]-	188.7	32859911
AllCCS	[M+Na-2H]-	188.5	32859911
AllCCS	[M+HCOO]-	188.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	9.3722 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.23 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	519.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	196.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	100.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	163.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	52.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	258.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	285.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	904.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	579.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	69.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	762.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	204.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	227.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	529.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	691.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	326.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pyroglutamyl-3-methylhistidyl-prolinamide	CN1C=NC=C1CC(N)C(=O)N1CCCC1C(=O)NC(=O)C1CCC(=O)N1	4074.5	Standard polar	33892256
Pyroglutamyl-3-methylhistidyl-prolinamide	CN1C=NC=C1CC(N)C(=O)N1CCCC1C(=O)NC(=O)C1CCC(=O)N1	3308.7	Standard non polar	33892256
Pyroglutamyl-3-methylhistidyl-prolinamide	CN1C=NC=C1CC(N)C(=O)N1CCCC1C(=O)NC(=O)C1CCC(=O)N1	3617.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pyroglutamyl-3-methylhistidyl-prolinamide,1TMS,isomer #1	CN1C=NC=C1CC(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(=O)C1CCC(=O)N1	3614.1	Semi standard non polar	33892256
Pyroglutamyl-3-methylhistidyl-prolinamide,1TMS,isomer #1	CN1C=NC=C1CC(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(=O)C1CCC(=O)N1	3339.7	Standard non polar	33892256
Pyroglutamyl-3-methylhistidyl-prolinamide,1TMS,isomer #1	CN1C=NC=C1CC(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(=O)C1CCC(=O)N1	5754.6	Standard polar	33892256
Pyroglutamyl-3-methylhistidyl-prolinamide,1TMS,isomer #2	CN1C=NC=C1CC(N)C(=O)N1CCCC1C(=O)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C	3479.1	Semi standard non polar	33892256
Pyroglutamyl-3-methylhistidyl-prolinamide,1TMS,isomer #2	CN1C=NC=C1CC(N)C(=O)N1CCCC1C(=O)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C	3274.1	Standard non polar	33892256
Pyroglutamyl-3-methylhistidyl-prolinamide,1TMS,isomer #2	CN1C=NC=C1CC(N)C(=O)N1CCCC1C(=O)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C	5671.9	Standard polar	33892256
Pyroglutamyl-3-methylhistidyl-prolinamide,1TMS,isomer #3	CN1C=NC=C1CC(N)C(=O)N1CCCC1C(=O)NC(=O)C1CCC(=O)N1[Si](C)(C)C	3407.5	Semi standard non polar	33892256
Pyroglutamyl-3-methylhistidyl-prolinamide,1TMS,isomer #3	CN1C=NC=C1CC(N)C(=O)N1CCCC1C(=O)NC(=O)C1CCC(=O)N1[Si](C)(C)C	3269.4	Standard non polar	33892256
Pyroglutamyl-3-methylhistidyl-prolinamide,1TMS,isomer #3	CN1C=NC=C1CC(N)C(=O)N1CCCC1C(=O)NC(=O)C1CCC(=O)N1[Si](C)(C)C	5543.2	Standard polar	33892256
Pyroglutamyl-3-methylhistidyl-prolinamide,2TMS,isomer #1	CN1C=NC=C1CC(C(=O)N1CCCC1C(=O)NC(=O)C1CCC(=O)N1)N([Si](C)(C)C)[Si](C)(C)C	3658.8	Semi standard non polar	33892256
Pyroglutamyl-3-methylhistidyl-prolinamide,2TMS,isomer #1	CN1C=NC=C1CC(C(=O)N1CCCC1C(=O)NC(=O)C1CCC(=O)N1)N([Si](C)(C)C)[Si](C)(C)C	3434.6	Standard non polar	33892256
Pyroglutamyl-3-methylhistidyl-prolinamide,2TMS,isomer #1	CN1C=NC=C1CC(C(=O)N1CCCC1C(=O)NC(=O)C1CCC(=O)N1)N([Si](C)(C)C)[Si](C)(C)C	5471.0	Standard polar	33892256
Pyroglutamyl-3-methylhistidyl-prolinamide,2TMS,isomer #2	CN1C=NC=C1CC(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C	3462.4	Semi standard non polar	33892256
Pyroglutamyl-3-methylhistidyl-prolinamide,2TMS,isomer #2	CN1C=NC=C1CC(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C	3343.0	Standard non polar	33892256
Pyroglutamyl-3-methylhistidyl-prolinamide,2TMS,isomer #2	CN1C=NC=C1CC(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C	5188.6	Standard polar	33892256
Pyroglutamyl-3-methylhistidyl-prolinamide,2TMS,isomer #3	CN1C=NC=C1CC(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(=O)C1CCC(=O)N1[Si](C)(C)C	3418.6	Semi standard non polar	33892256
Pyroglutamyl-3-methylhistidyl-prolinamide,2TMS,isomer #3	CN1C=NC=C1CC(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(=O)C1CCC(=O)N1[Si](C)(C)C	3354.5	Standard non polar	33892256
Pyroglutamyl-3-methylhistidyl-prolinamide,2TMS,isomer #3	CN1C=NC=C1CC(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(=O)C1CCC(=O)N1[Si](C)(C)C	5093.3	Standard polar	33892256
Pyroglutamyl-3-methylhistidyl-prolinamide,2TMS,isomer #4	CN1C=NC=C1CC(N)C(=O)N1CCCC1C(=O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	3295.7	Semi standard non polar	33892256
Pyroglutamyl-3-methylhistidyl-prolinamide,2TMS,isomer #4	CN1C=NC=C1CC(N)C(=O)N1CCCC1C(=O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	3282.7	Standard non polar	33892256
Pyroglutamyl-3-methylhistidyl-prolinamide,2TMS,isomer #4	CN1C=NC=C1CC(N)C(=O)N1CCCC1C(=O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	5130.0	Standard polar	33892256
Pyroglutamyl-3-methylhistidyl-prolinamide,3TMS,isomer #1	CN1C=NC=C1CC(C(=O)N1CCCC1C(=O)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3557.6	Semi standard non polar	33892256
Pyroglutamyl-3-methylhistidyl-prolinamide,3TMS,isomer #1	CN1C=NC=C1CC(C(=O)N1CCCC1C(=O)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3449.0	Standard non polar	33892256
Pyroglutamyl-3-methylhistidyl-prolinamide,3TMS,isomer #1	CN1C=NC=C1CC(C(=O)N1CCCC1C(=O)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4851.9	Standard polar	33892256
Pyroglutamyl-3-methylhistidyl-prolinamide,3TMS,isomer #2	CN1C=NC=C1CC(C(=O)N1CCCC1C(=O)NC(=O)C1CCC(=O)N1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3493.1	Semi standard non polar	33892256
Pyroglutamyl-3-methylhistidyl-prolinamide,3TMS,isomer #2	CN1C=NC=C1CC(C(=O)N1CCCC1C(=O)NC(=O)C1CCC(=O)N1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3463.3	Standard non polar	33892256
Pyroglutamyl-3-methylhistidyl-prolinamide,3TMS,isomer #2	CN1C=NC=C1CC(C(=O)N1CCCC1C(=O)NC(=O)C1CCC(=O)N1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4819.4	Standard polar	33892256
Pyroglutamyl-3-methylhistidyl-prolinamide,3TMS,isomer #3	CN1C=NC=C1CC(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	3307.0	Semi standard non polar	33892256
Pyroglutamyl-3-methylhistidyl-prolinamide,3TMS,isomer #3	CN1C=NC=C1CC(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	3368.4	Standard non polar	33892256
Pyroglutamyl-3-methylhistidyl-prolinamide,3TMS,isomer #3	CN1C=NC=C1CC(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	4503.5	Standard polar	33892256
Pyroglutamyl-3-methylhistidyl-prolinamide,4TMS,isomer #1	CN1C=NC=C1CC(C(=O)N1CCCC1C(=O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3430.6	Semi standard non polar	33892256
Pyroglutamyl-3-methylhistidyl-prolinamide,4TMS,isomer #1	CN1C=NC=C1CC(C(=O)N1CCCC1C(=O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3479.7	Standard non polar	33892256
Pyroglutamyl-3-methylhistidyl-prolinamide,4TMS,isomer #1	CN1C=NC=C1CC(C(=O)N1CCCC1C(=O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4273.8	Standard polar	33892256
Pyroglutamyl-3-methylhistidyl-prolinamide,1TBDMS,isomer #1	CN1C=NC=C1CC(N[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)NC(=O)C1CCC(=O)N1	3857.6	Semi standard non polar	33892256
Pyroglutamyl-3-methylhistidyl-prolinamide,1TBDMS,isomer #1	CN1C=NC=C1CC(N[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)NC(=O)C1CCC(=O)N1	3547.8	Standard non polar	33892256
Pyroglutamyl-3-methylhistidyl-prolinamide,1TBDMS,isomer #1	CN1C=NC=C1CC(N[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)NC(=O)C1CCC(=O)N1	5636.5	Standard polar	33892256
Pyroglutamyl-3-methylhistidyl-prolinamide,1TBDMS,isomer #2	CN1C=NC=C1CC(N)C(=O)N1CCCC1C(=O)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C(C)(C)C	3687.2	Semi standard non polar	33892256
Pyroglutamyl-3-methylhistidyl-prolinamide,1TBDMS,isomer #2	CN1C=NC=C1CC(N)C(=O)N1CCCC1C(=O)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C(C)(C)C	3474.3	Standard non polar	33892256
Pyroglutamyl-3-methylhistidyl-prolinamide,1TBDMS,isomer #2	CN1C=NC=C1CC(N)C(=O)N1CCCC1C(=O)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C(C)(C)C	5554.9	Standard polar	33892256
Pyroglutamyl-3-methylhistidyl-prolinamide,1TBDMS,isomer #3	CN1C=NC=C1CC(N)C(=O)N1CCCC1C(=O)NC(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C	3713.4	Semi standard non polar	33892256
Pyroglutamyl-3-methylhistidyl-prolinamide,1TBDMS,isomer #3	CN1C=NC=C1CC(N)C(=O)N1CCCC1C(=O)NC(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C	3478.9	Standard non polar	33892256
Pyroglutamyl-3-methylhistidyl-prolinamide,1TBDMS,isomer #3	CN1C=NC=C1CC(N)C(=O)N1CCCC1C(=O)NC(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C	5500.7	Standard polar	33892256
Pyroglutamyl-3-methylhistidyl-prolinamide,2TBDMS,isomer #1	CN1C=NC=C1CC(C(=O)N1CCCC1C(=O)NC(=O)C1CCC(=O)N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4106.0	Semi standard non polar	33892256
Pyroglutamyl-3-methylhistidyl-prolinamide,2TBDMS,isomer #1	CN1C=NC=C1CC(C(=O)N1CCCC1C(=O)NC(=O)C1CCC(=O)N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3811.4	Standard non polar	33892256
Pyroglutamyl-3-methylhistidyl-prolinamide,2TBDMS,isomer #1	CN1C=NC=C1CC(C(=O)N1CCCC1C(=O)NC(=O)C1CCC(=O)N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5328.3	Standard polar	33892256
Pyroglutamyl-3-methylhistidyl-prolinamide,2TBDMS,isomer #2	CN1C=NC=C1CC(N[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C(C)(C)C	3896.5	Semi standard non polar	33892256
Pyroglutamyl-3-methylhistidyl-prolinamide,2TBDMS,isomer #2	CN1C=NC=C1CC(N[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C(C)(C)C	3716.0	Standard non polar	33892256
Pyroglutamyl-3-methylhistidyl-prolinamide,2TBDMS,isomer #2	CN1C=NC=C1CC(N[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C(C)(C)C	5012.7	Standard polar	33892256
Pyroglutamyl-3-methylhistidyl-prolinamide,2TBDMS,isomer #3	CN1C=NC=C1CC(N[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)NC(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C	3952.7	Semi standard non polar	33892256
Pyroglutamyl-3-methylhistidyl-prolinamide,2TBDMS,isomer #3	CN1C=NC=C1CC(N[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)NC(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C	3750.9	Standard non polar	33892256
Pyroglutamyl-3-methylhistidyl-prolinamide,2TBDMS,isomer #3	CN1C=NC=C1CC(N[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)NC(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C	4998.0	Standard polar	33892256
Pyroglutamyl-3-methylhistidyl-prolinamide,2TBDMS,isomer #4	CN1C=NC=C1CC(N)C(=O)N1CCCC1C(=O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3767.3	Semi standard non polar	33892256
Pyroglutamyl-3-methylhistidyl-prolinamide,2TBDMS,isomer #4	CN1C=NC=C1CC(N)C(=O)N1CCCC1C(=O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3655.5	Standard non polar	33892256
Pyroglutamyl-3-methylhistidyl-prolinamide,2TBDMS,isomer #4	CN1C=NC=C1CC(N)C(=O)N1CCCC1C(=O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4998.1	Standard polar	33892256
Pyroglutamyl-3-methylhistidyl-prolinamide,3TBDMS,isomer #1	CN1C=NC=C1CC(C(=O)N1CCCC1C(=O)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4176.7	Semi standard non polar	33892256
Pyroglutamyl-3-methylhistidyl-prolinamide,3TBDMS,isomer #1	CN1C=NC=C1CC(C(=O)N1CCCC1C(=O)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3953.1	Standard non polar	33892256
Pyroglutamyl-3-methylhistidyl-prolinamide,3TBDMS,isomer #1	CN1C=NC=C1CC(C(=O)N1CCCC1C(=O)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4736.4	Standard polar	33892256
Pyroglutamyl-3-methylhistidyl-prolinamide,3TBDMS,isomer #2	CN1C=NC=C1CC(C(=O)N1CCCC1C(=O)NC(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4230.1	Semi standard non polar	33892256
Pyroglutamyl-3-methylhistidyl-prolinamide,3TBDMS,isomer #2	CN1C=NC=C1CC(C(=O)N1CCCC1C(=O)NC(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3989.8	Standard non polar	33892256
Pyroglutamyl-3-methylhistidyl-prolinamide,3TBDMS,isomer #2	CN1C=NC=C1CC(C(=O)N1CCCC1C(=O)NC(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4743.8	Standard polar	33892256
Pyroglutamyl-3-methylhistidyl-prolinamide,3TBDMS,isomer #3	CN1C=NC=C1CC(N[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3975.5	Semi standard non polar	33892256
Pyroglutamyl-3-methylhistidyl-prolinamide,3TBDMS,isomer #3	CN1C=NC=C1CC(N[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3891.0	Standard non polar	33892256
Pyroglutamyl-3-methylhistidyl-prolinamide,3TBDMS,isomer #3	CN1C=NC=C1CC(N[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4521.8	Standard polar	33892256
Pyroglutamyl-3-methylhistidyl-prolinamide,4TBDMS,isomer #1	CN1C=NC=C1CC(C(=O)N1CCCC1C(=O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4322.0	Semi standard non polar	33892256
Pyroglutamyl-3-methylhistidyl-prolinamide,4TBDMS,isomer #1	CN1C=NC=C1CC(C(=O)N1CCCC1C(=O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4118.0	Standard non polar	33892256
Pyroglutamyl-3-methylhistidyl-prolinamide,4TBDMS,isomer #1	CN1C=NC=C1CC(C(=O)N1CCCC1C(=O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4347.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Pyroglutamyl-3-methylhistidyl-prolinamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-00ea-9440000000-338f128173d72a80be2e	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyroglutamyl-3-methylhistidyl-prolinamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyroglutamyl-3-methylhistidyl-prolinamide 10V, Positive-QTOF	splash10-004i-0109000000-2fe251d5ff7d4e46a5ff	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyroglutamyl-3-methylhistidyl-prolinamide 20V, Positive-QTOF	splash10-01t9-3659000000-205a0f12d79e7b7740fc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyroglutamyl-3-methylhistidyl-prolinamide 40V, Positive-QTOF	splash10-053s-9610000000-ba477d47c58a7c5e3c82	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyroglutamyl-3-methylhistidyl-prolinamide 10V, Negative-QTOF	splash10-004i-0019000000-e39e649685f3acb31d5d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyroglutamyl-3-methylhistidyl-prolinamide 20V, Negative-QTOF	splash10-0f7o-9363000000-808dda0ced9e7a50c332	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyroglutamyl-3-methylhistidyl-prolinamide 40V, Negative-QTOF	splash10-0006-9302000000-63a7d58640ff4504c6e3	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

78169845

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-3-methylhistidyl-prolinamide (HMDB0245915)

MOL for HMDB0245915 (Pyroglutamyl-3-methylhistidyl-prolinamide)

3D MOL for HMDB0245915 (Pyroglutamyl-3-methylhistidyl-prolinamide)

3D SDF for HMDB0245915 (Pyroglutamyl-3-methylhistidyl-prolinamide)

3D-SDF for HMDB0245915 (Pyroglutamyl-3-methylhistidyl-prolinamide)

PDB for HMDB0245915 (Pyroglutamyl-3-methylhistidyl-prolinamide)

3D PDB for HMDB0245915 (Pyroglutamyl-3-methylhistidyl-prolinamide)

SMILES for HMDB0245915 (Pyroglutamyl-3-methylhistidyl-prolinamide)

INCHI for HMDB0245915 (Pyroglutamyl-3-methylhistidyl-prolinamide)

Structure for HMDB0245915 (Pyroglutamyl-3-methylhistidyl-prolinamide)

3D Structure for HMDB0245915 (Pyroglutamyl-3-methylhistidyl-prolinamide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra