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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:08:44 UTC

Update Date

2021-09-26 22:51:19 UTC

HMDB ID

HMDB0243934

Secondary Accession Numbers

None

Metabolite Identification

Common Name

L-Prolinamide, 5-oxo-L-prolyl-1-methyl-L-histidyl-

Description

L-Prolinamide, 5-oxo-L-prolyl-1-methyl-L-histidyl- belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Based on a literature review very few articles have been published on L-Prolinamide, 5-oxo-L-prolyl-1-methyl-L-histidyl-. This compound has been identified in human blood as reported by (PMID: 31557052 ). L-prolinamide, 5-oxo-l-prolyl-1-methyl-l-histidyl- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically L-Prolinamide, 5-oxo-L-prolyl-1-methyl-L-histidyl- 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


  Mrv1652309102123092D          

 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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7026   -7.4351    0.0000 N   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
    3.0126   -8.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8330   -8.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3180   -8.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9824   -9.4374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1384   -8.5975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5509   -7.8831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3579   -8.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4442   -8.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6905   -9.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5190  -10.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7343  -10.2725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1320  -10.5696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9605  -11.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1759  -11.6315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5736  -11.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3806  -11.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7931  -12.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2411  -13.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4126  -13.8916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4874  -12.7491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1686   -7.2626    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
  4  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

HMDB0243934
     RDKit          3D
L-Prolinamide, 5-oxo-L-prolyl-1-methyl-L-histidyl-
 51 53  0  0  0  0  0  0  0  0999 V2000
    7.8502    0.0658   -0.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4174   -0.1498   -0.6723 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6358   -0.5126   -1.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3533   -0.6226   -1.2994 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2892   -0.3317    0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0566   -0.3392    0.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8703   -0.7359   -0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1792   -2.0764   -0.5608 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035   -0.8086    0.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0248   -1.9023    0.8350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0226    0.3809    1.1945 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4989    1.7138    1.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7627    2.5865    1.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5410    1.8824    2.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2860    0.4142    1.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4051   -0.1012    1.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4962   -0.2987    1.6130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2595   -0.3597   -0.3321 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2564   -0.8547   -1.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9504   -1.0744   -2.4138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6202   -1.1120   -0.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3746    0.1594   -0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3879    0.3404   -1.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9920   -0.6643   -2.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1672   -0.6188   -3.7617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3649   -1.7141   -1.7956 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5803   -0.0406    0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3224   -0.1933    0.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0535    1.1384   -1.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2422   -0.5692   -1.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9315   -0.7018   -2.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9071    0.5717    1.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1988   -1.1777    1.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8860   -0.0360   -0.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4536   -2.0302   -1.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9566   -2.5122   -0.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0751    1.9143    2.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0488    1.9366    0.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2263    2.4124    0.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5280    3.6244    1.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1380    2.2268    3.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6115    2.1530    2.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2036   -0.1154    2.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3050   -0.1728   -0.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5536   -1.7982    0.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9661    0.0893    0.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7416    1.0689   -0.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4117    0.0633   -1.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3576    1.3698   -1.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3944   -2.7279   -1.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8892    0.2397    1.3892 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  1  0
  6  7  1  0
  7  8  1  0
  7  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  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
  5 27  2  0
 27  2  1  0
 15 11  1  0
 26 21  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 18 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 26 50  1  0
 27 51  1  0
M  END


  Mrv1652309102123092D          

 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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7026   -7.4351    0.0000 N   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
    3.0126   -8.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8330   -8.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3180   -8.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9824   -9.4374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1384   -8.5975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5509   -7.8831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3579   -8.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4442   -8.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6905   -9.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5190  -10.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7343  -10.2725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1320  -10.5696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9605  -11.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1759  -11.6315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5736  -11.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3806  -11.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7931  -12.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2411  -13.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4126  -13.8916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4874  -12.7491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1686   -7.2626    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
  4  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>
HMDB0243934

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C=NC(CC(N)C(=O)N2CCCC2C(=O)NC(=O)C2CCC(=O)N2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H24N6O4/c1-22-8-10(19-9-22)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>
PBGMJEFISXYLCY-UHFFFAOYSA-N

> <FORMULA>
C17H24N6O4

> <MOLECULAR_WEIGHT>
376.417

> <EXACT_MASS>
376.185903277

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
37.18611872569427

> <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-4-yl)propanoyl]pyrrolidine-2-carbonyl}-5-oxopyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
-0.70

> <JCHEM_LOGP>
-2.5358671983333334

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.675058396875997

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.006283707037944

> <JCHEM_PKA_STRONGEST_BASIC>
7.536909869779445

> <JCHEM_POLAR_SURFACE_AREA>
139.42000000000002

> <JCHEM_REFRACTIVITY>
94.2087

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.49e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0243934
     RDKit          3D
L-Prolinamide, 5-oxo-L-prolyl-1-methyl-L-histidyl-
 51 53  0  0  0  0  0  0  0  0999 V2000
    7.8502    0.0658   -0.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4174   -0.1498   -0.6723 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6358   -0.5126   -1.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3533   -0.6226   -1.2994 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2892   -0.3317    0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0566   -0.3392    0.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8703   -0.7359   -0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1792   -2.0764   -0.5608 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035   -0.8086    0.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0248   -1.9023    0.8350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0226    0.3809    1.1945 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4989    1.7138    1.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7627    2.5865    1.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5410    1.8824    2.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2860    0.4142    1.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4051   -0.1012    1.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4962   -0.2987    1.6130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2595   -0.3597   -0.3321 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2564   -0.8547   -1.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9504   -1.0744   -2.4138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6202   -1.1120   -0.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3746    0.1594   -0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3879    0.3404   -1.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9920   -0.6643   -2.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1672   -0.6188   -3.7617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3649   -1.7141   -1.7956 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5803   -0.0406    0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3224   -0.1933    0.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0535    1.1384   -1.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2422   -0.5692   -1.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9315   -0.7018   -2.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9071    0.5717    1.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1988   -1.1777    1.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8860   -0.0360   -0.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4536   -2.0302   -1.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9566   -2.5122   -0.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0751    1.9143    2.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0488    1.9366    0.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2263    2.4124    0.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5280    3.6244    1.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1380    2.2268    3.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6115    2.1530    2.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2036   -0.1154    2.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3050   -0.1728   -0.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5536   -1.7982    0.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9661    0.0893    0.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7416    1.0689   -0.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4117    0.0633   -1.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3576    1.3698   -1.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3944   -2.7279   -1.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8892    0.2397    1.3892 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  1  0
  6  7  1  0
  7  8  1  0
  7  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  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
  5 27  2  0
 27  2  1  0
 15 11  1  0
 26 21  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 18 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 26 50  1  0
 27 51  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-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  C   UNK     0       4.718 -13.879   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       3.178 -13.879   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       2.702 -12.414   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.623 -15.125   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.155 -14.964   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.060 -16.210   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       7.434 -17.617   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0       9.592 -16.049   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      10.362 -14.715   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.868 -15.035   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.029 -16.567   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.622 -17.193   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.302 -18.700   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       8.837 -19.175   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0      11.446 -19.730   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      11.126 -21.236   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.662 -21.712   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      12.271 -22.267   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.777 -21.947   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.547 -23.280   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.517 -24.425   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      13.837 -25.931   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0      12.110 -23.798   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0       7.781 -13.557   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    2                                                       
CONECT    7    4    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    HMDB0243934
HETATM    1  C1  UNL     1       7.850   0.066  -0.726  1.00  0.00           C  
HETATM    2  N1  UNL     1       6.417  -0.150  -0.672  1.00  0.00           N  
HETATM    3  C2  UNL     1       5.636  -0.513  -1.709  1.00  0.00           C  
HETATM    4  N2  UNL     1       4.353  -0.623  -1.299  1.00  0.00           N  
HETATM    5  C3  UNL     1       4.289  -0.332   0.011  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.057  -0.339   0.839  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.870  -0.736  -0.043  1.00  0.00           C  
HETATM    8  N3  UNL     1       2.179  -2.076  -0.561  1.00  0.00           N  
HETATM    9  C6  UNL     1       0.604  -0.809   0.666  1.00  0.00           C  
HETATM   10  O1  UNL     1       0.025  -1.902   0.835  1.00  0.00           O  
HETATM   11  N4  UNL     1      -0.023   0.381   1.194  1.00  0.00           N  
HETATM   12  C7  UNL     1       0.499   1.714   1.112  1.00  0.00           C  
HETATM   13  C8  UNL     1      -0.763   2.587   1.087  1.00  0.00           C  
HETATM   14  C9  UNL     1      -1.541   1.882   2.195  1.00  0.00           C  
HETATM   15  C10 UNL     1      -1.286   0.414   1.898  1.00  0.00           C  
HETATM   16  C11 UNL     1      -2.405  -0.101   1.050  1.00  0.00           C  
HETATM   17  O2  UNL     1      -3.496  -0.299   1.613  1.00  0.00           O  
HETATM   18  N5  UNL     1      -2.259  -0.360  -0.332  1.00  0.00           N  
HETATM   19  C12 UNL     1      -3.256  -0.855  -1.192  1.00  0.00           C  
HETATM   20  O3  UNL     1      -2.950  -1.074  -2.414  1.00  0.00           O  
HETATM   21  C13 UNL     1      -4.620  -1.112  -0.686  1.00  0.00           C  
HETATM   22  C14 UNL     1      -5.375   0.159  -0.391  1.00  0.00           C  
HETATM   23  C15 UNL     1      -6.388   0.340  -1.492  1.00  0.00           C  
HETATM   24  C16 UNL     1      -5.992  -0.664  -2.506  1.00  0.00           C  
HETATM   25  O4  UNL     1      -6.167  -0.619  -3.762  1.00  0.00           O  
HETATM   26  N6  UNL     1      -5.365  -1.714  -1.796  1.00  0.00           N  
HETATM   27  C17 UNL     1       5.580  -0.041   0.383  1.00  0.00           C  
HETATM   28  H1  UNL     1       8.322  -0.193   0.243  1.00  0.00           H  
HETATM   29  H2  UNL     1       8.054   1.138  -1.010  1.00  0.00           H  
HETATM   30  H3  UNL     1       8.242  -0.569  -1.556  1.00  0.00           H  
HETATM   31  H4  UNL     1       5.932  -0.702  -2.738  1.00  0.00           H  
HETATM   32  H5  UNL     1       2.907   0.572   1.405  1.00  0.00           H  
HETATM   33  H6  UNL     1       3.199  -1.178   1.580  1.00  0.00           H  
HETATM   34  H7  UNL     1       1.886  -0.036  -0.900  1.00  0.00           H  
HETATM   35  H8  UNL     1       2.454  -2.030  -1.568  1.00  0.00           H  
HETATM   36  H9  UNL     1       2.957  -2.512  -0.035  1.00  0.00           H  
HETATM   37  H10 UNL     1       1.075   1.914   2.044  1.00  0.00           H  
HETATM   38  H11 UNL     1       1.049   1.937   0.197  1.00  0.00           H  
HETATM   39  H12 UNL     1      -1.226   2.412   0.095  1.00  0.00           H  
HETATM   40  H13 UNL     1      -0.528   3.624   1.316  1.00  0.00           H  
HETATM   41  H14 UNL     1      -1.138   2.227   3.144  1.00  0.00           H  
HETATM   42  H15 UNL     1      -2.612   2.153   2.143  1.00  0.00           H  
HETATM   43  H16 UNL     1      -1.204  -0.115   2.858  1.00  0.00           H  
HETATM   44  H17 UNL     1      -1.305  -0.173  -0.757  1.00  0.00           H  
HETATM   45  H18 UNL     1      -4.554  -1.798   0.175  1.00  0.00           H  
HETATM   46  H19 UNL     1      -5.966   0.089   0.568  1.00  0.00           H  
HETATM   47  H20 UNL     1      -4.742   1.069  -0.369  1.00  0.00           H  
HETATM   48  H21 UNL     1      -7.412   0.063  -1.159  1.00  0.00           H  
HETATM   49  H22 UNL     1      -6.358   1.370  -1.907  1.00  0.00           H  
HETATM   50  H23 UNL     1      -5.394  -2.728  -1.986  1.00  0.00           H  
HETATM   51  H24 UNL     1       5.889   0.240   1.389  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   27
CONECT    3    4    4   31
CONECT    4    5
CONECT    5    6   27   27
CONECT    6    7   32   33
CONECT    7    8    9   34
CONECT    8   35   36
CONECT    9   10   10   11
CONECT   11   12   15
CONECT   12   13   37   38
CONECT   13   14   39   40
CONECT   14   15   41   42
CONECT   15   16   43
CONECT   16   17   17   18
CONECT   18   19   44
CONECT   19   20   20   21
CONECT   21   22   26   45
CONECT   22   23   46   47
CONECT   23   24   48   49
CONECT   24   25   25   26
CONECT   26   50
CONECT   27   51
END

HMDB0243934
     RDKit          3D
L-Prolinamide, 5-oxo-L-prolyl-1-methyl-L-histidyl-
 51 53  0  0  0  0  0  0  0  0999 V2000
    7.8502    0.0658   -0.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4174   -0.1498   -0.6723 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6358   -0.5126   -1.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3533   -0.6226   -1.2994 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2892   -0.3317    0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0566   -0.3392    0.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8703   -0.7359   -0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1792   -2.0764   -0.5608 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035   -0.8086    0.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0248   -1.9023    0.8350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0226    0.3809    1.1945 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4989    1.7138    1.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7627    2.5865    1.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5410    1.8824    2.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2860    0.4142    1.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4051   -0.1012    1.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4962   -0.2987    1.6130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2595   -0.3597   -0.3321 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2564   -0.8547   -1.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9504   -1.0744   -2.4138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6202   -1.1120   -0.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3746    0.1594   -0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3879    0.3404   -1.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9920   -0.6643   -2.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1672   -0.6188   -3.7617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3649   -1.7141   -1.7956 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5803   -0.0406    0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3224   -0.1933    0.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0535    1.1384   -1.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2422   -0.5692   -1.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9315   -0.7018   -2.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9071    0.5717    1.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1988   -1.1777    1.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8860   -0.0360   -0.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4536   -2.0302   -1.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9566   -2.5122   -0.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0751    1.9143    2.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0488    1.9366    0.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2263    2.4124    0.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5280    3.6244    1.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1380    2.2268    3.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6115    2.1530    2.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2036   -0.1154    2.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3050   -0.1728   -0.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5536   -1.7982    0.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9661    0.0893    0.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7416    1.0689   -0.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4117    0.0633   -1.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3576    1.3698   -1.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3944   -2.7279   -1.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8892    0.2397    1.3892 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  1  0
  6  7  1  0
  7  8  1  0
  7  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  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
  5 27  2  0
 27  2  1  0
 15 11  1  0
 26 21  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 18 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 26 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-4-yl)propanoyl]pyrrolidine-2-carbonyl}-5-oxopyrrolidine-2-carboxamide

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CN1C=NC(CC(N)C(=O)N2CCCC2C(=O)NC(=O)C2CCC(=O)N2)=C1

InChI Identifier

InChI=1S/C17H24N6O4/c1-22-8-10(19-9-22)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

PBGMJEFISXYLCY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
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
Pyrrolidone
2-pyrrolidone
Azole
Carboxylic acid imide
Dicarboximide
Imidazole
Carboxylic acid imide, n-unsubstituted
Heteroaromatic compound
Pyrrolidine
Tertiary carboxylic acid amide
Secondary carboxylic acid amide
Carboxamide group
Amino acid or derivatives
Lactam
Organoheterocyclic compound
Azacycle
Organonitrogen compound
Primary aliphatic amine
Amine
Organic oxygen compound
Organooxygen compound
Primary amine
Organic nitrogen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
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	-0.7	ALOGPS
logP	-2.5	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	11.01	ChemAxon
pKa (Strongest Basic)	7.54	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	94.21 m³·mol⁻¹	ChemAxon
Polarizability	37.19 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]+	193.923	30932474
DeepCCS	[M-H]-	191.486	30932474
DeepCCS	[M-2H]-	225.411	30932474
DeepCCS	[M+Na]+	200.764	30932474
AllCCS	[M+H]+	189.8	32859911
AllCCS	[M+H-H2O]+	187.2	32859911
AllCCS	[M+NH4]+	192.1	32859911
AllCCS	[M+Na]+	192.8	32859911
AllCCS	[M-H]-	188.7	32859911
AllCCS	[M+Na-2H]-	188.6	32859911
AllCCS	[M+HCOO]-	188.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	2.3 minutes	32390414
Predicted by Siyang on May 30, 2022	9.2024 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.97 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	452.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	195.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	99.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	164.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	50.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	265.9 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	281.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	942.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	566.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	48.5 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	647.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	201.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	230.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	558.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	740.1 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	354.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
L-Prolinamide, 5-oxo-L-prolyl-1-methyl-L-histidyl-	CN1C=NC(CC(N)C(=O)N2CCCC2C(=O)NC(=O)C2CCC(=O)N2)=C1	4036.7	Standard polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-1-methyl-L-histidyl-	CN1C=NC(CC(N)C(=O)N2CCCC2C(=O)NC(=O)C2CCC(=O)N2)=C1	3282.8	Standard non polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-1-methyl-L-histidyl-	CN1C=NC(CC(N)C(=O)N2CCCC2C(=O)NC(=O)C2CCC(=O)N2)=C1	3598.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
L-Prolinamide, 5-oxo-L-prolyl-1-methyl-L-histidyl-,1TMS,isomer #1	CN1C=NC(CC(N[Si](C)(C)C)C(=O)N2CCCC2C(=O)NC(=O)C2CCC(=O)N2)=C1	3605.6	Semi standard non polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-1-methyl-L-histidyl-,1TMS,isomer #1	CN1C=NC(CC(N[Si](C)(C)C)C(=O)N2CCCC2C(=O)NC(=O)C2CCC(=O)N2)=C1	3351.4	Standard non polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-1-methyl-L-histidyl-,1TMS,isomer #1	CN1C=NC(CC(N[Si](C)(C)C)C(=O)N2CCCC2C(=O)NC(=O)C2CCC(=O)N2)=C1	5825.1	Standard polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-1-methyl-L-histidyl-,1TMS,isomer #2	CN1C=NC(CC(N)C(=O)N2CCCC2C(=O)N(C(=O)C2CCC(=O)N2)[Si](C)(C)C)=C1	3460.6	Semi standard non polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-1-methyl-L-histidyl-,1TMS,isomer #2	CN1C=NC(CC(N)C(=O)N2CCCC2C(=O)N(C(=O)C2CCC(=O)N2)[Si](C)(C)C)=C1	3281.1	Standard non polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-1-methyl-L-histidyl-,1TMS,isomer #2	CN1C=NC(CC(N)C(=O)N2CCCC2C(=O)N(C(=O)C2CCC(=O)N2)[Si](C)(C)C)=C1	5746.6	Standard polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-1-methyl-L-histidyl-,1TMS,isomer #3	CN1C=NC(CC(N)C(=O)N2CCCC2C(=O)NC(=O)C2CCC(=O)N2[Si](C)(C)C)=C1	3383.0	Semi standard non polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-1-methyl-L-histidyl-,1TMS,isomer #3	CN1C=NC(CC(N)C(=O)N2CCCC2C(=O)NC(=O)C2CCC(=O)N2[Si](C)(C)C)=C1	3278.1	Standard non polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-1-methyl-L-histidyl-,1TMS,isomer #3	CN1C=NC(CC(N)C(=O)N2CCCC2C(=O)NC(=O)C2CCC(=O)N2[Si](C)(C)C)=C1	5608.6	Standard polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-1-methyl-L-histidyl-,2TMS,isomer #1	CN1C=NC(CC(C(=O)N2CCCC2C(=O)NC(=O)C2CCC(=O)N2)N([Si](C)(C)C)[Si](C)(C)C)=C1	3654.8	Semi standard non polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-1-methyl-L-histidyl-,2TMS,isomer #1	CN1C=NC(CC(C(=O)N2CCCC2C(=O)NC(=O)C2CCC(=O)N2)N([Si](C)(C)C)[Si](C)(C)C)=C1	3443.3	Standard non polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-1-methyl-L-histidyl-,2TMS,isomer #1	CN1C=NC(CC(C(=O)N2CCCC2C(=O)NC(=O)C2CCC(=O)N2)N([Si](C)(C)C)[Si](C)(C)C)=C1	5527.6	Standard polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-1-methyl-L-histidyl-,2TMS,isomer #2	CN1C=NC(CC(N[Si](C)(C)C)C(=O)N2CCCC2C(=O)N(C(=O)C2CCC(=O)N2)[Si](C)(C)C)=C1	3449.9	Semi standard non polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-1-methyl-L-histidyl-,2TMS,isomer #2	CN1C=NC(CC(N[Si](C)(C)C)C(=O)N2CCCC2C(=O)N(C(=O)C2CCC(=O)N2)[Si](C)(C)C)=C1	3348.2	Standard non polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-1-methyl-L-histidyl-,2TMS,isomer #2	CN1C=NC(CC(N[Si](C)(C)C)C(=O)N2CCCC2C(=O)N(C(=O)C2CCC(=O)N2)[Si](C)(C)C)=C1	5251.0	Standard polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-1-methyl-L-histidyl-,2TMS,isomer #3	CN1C=NC(CC(N[Si](C)(C)C)C(=O)N2CCCC2C(=O)NC(=O)C2CCC(=O)N2[Si](C)(C)C)=C1	3388.8	Semi standard non polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-1-methyl-L-histidyl-,2TMS,isomer #3	CN1C=NC(CC(N[Si](C)(C)C)C(=O)N2CCCC2C(=O)NC(=O)C2CCC(=O)N2[Si](C)(C)C)=C1	3355.2	Standard non polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-1-methyl-L-histidyl-,2TMS,isomer #3	CN1C=NC(CC(N[Si](C)(C)C)C(=O)N2CCCC2C(=O)NC(=O)C2CCC(=O)N2[Si](C)(C)C)=C1	5147.6	Standard polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-1-methyl-L-histidyl-,2TMS,isomer #4	CN1C=NC(CC(N)C(=O)N2CCCC2C(=O)N(C(=O)C2CCC(=O)N2[Si](C)(C)C)[Si](C)(C)C)=C1	3264.9	Semi standard non polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-1-methyl-L-histidyl-,2TMS,isomer #4	CN1C=NC(CC(N)C(=O)N2CCCC2C(=O)N(C(=O)C2CCC(=O)N2[Si](C)(C)C)[Si](C)(C)C)=C1	3278.4	Standard non polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-1-methyl-L-histidyl-,2TMS,isomer #4	CN1C=NC(CC(N)C(=O)N2CCCC2C(=O)N(C(=O)C2CCC(=O)N2[Si](C)(C)C)[Si](C)(C)C)=C1	5184.2	Standard polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-1-methyl-L-histidyl-,3TMS,isomer #1	CN1C=NC(CC(C(=O)N2CCCC2C(=O)N(C(=O)C2CCC(=O)N2)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=C1	3538.9	Semi standard non polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-1-methyl-L-histidyl-,3TMS,isomer #1	CN1C=NC(CC(C(=O)N2CCCC2C(=O)N(C(=O)C2CCC(=O)N2)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=C1	3444.7	Standard non polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-1-methyl-L-histidyl-,3TMS,isomer #1	CN1C=NC(CC(C(=O)N2CCCC2C(=O)N(C(=O)C2CCC(=O)N2)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=C1	4906.1	Standard polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-1-methyl-L-histidyl-,3TMS,isomer #2	CN1C=NC(CC(C(=O)N2CCCC2C(=O)NC(=O)C2CCC(=O)N2[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=C1	3475.3	Semi standard non polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-1-methyl-L-histidyl-,3TMS,isomer #2	CN1C=NC(CC(C(=O)N2CCCC2C(=O)NC(=O)C2CCC(=O)N2[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=C1	3459.7	Standard non polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-1-methyl-L-histidyl-,3TMS,isomer #2	CN1C=NC(CC(C(=O)N2CCCC2C(=O)NC(=O)C2CCC(=O)N2[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=C1	4868.8	Standard polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-1-methyl-L-histidyl-,3TMS,isomer #3	CN1C=NC(CC(N[Si](C)(C)C)C(=O)N2CCCC2C(=O)N(C(=O)C2CCC(=O)N2[Si](C)(C)C)[Si](C)(C)C)=C1	3278.1	Semi standard non polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-1-methyl-L-histidyl-,3TMS,isomer #3	CN1C=NC(CC(N[Si](C)(C)C)C(=O)N2CCCC2C(=O)N(C(=O)C2CCC(=O)N2[Si](C)(C)C)[Si](C)(C)C)=C1	3362.3	Standard non polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-1-methyl-L-histidyl-,3TMS,isomer #3	CN1C=NC(CC(N[Si](C)(C)C)C(=O)N2CCCC2C(=O)N(C(=O)C2CCC(=O)N2[Si](C)(C)C)[Si](C)(C)C)=C1	4551.5	Standard polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-1-methyl-L-histidyl-,4TMS,isomer #1	CN1C=NC(CC(C(=O)N2CCCC2C(=O)N(C(=O)C2CCC(=O)N2[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=C1	3415.4	Semi standard non polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-1-methyl-L-histidyl-,4TMS,isomer #1	CN1C=NC(CC(C(=O)N2CCCC2C(=O)N(C(=O)C2CCC(=O)N2[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=C1	3468.2	Standard non polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-1-methyl-L-histidyl-,4TMS,isomer #1	CN1C=NC(CC(C(=O)N2CCCC2C(=O)N(C(=O)C2CCC(=O)N2[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=C1	4310.3	Standard polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-1-methyl-L-histidyl-,1TBDMS,isomer #1	CN1C=NC(CC(N[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(=O)NC(=O)C2CCC(=O)N2)=C1	3851.7	Semi standard non polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-1-methyl-L-histidyl-,1TBDMS,isomer #1	CN1C=NC(CC(N[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(=O)NC(=O)C2CCC(=O)N2)=C1	3558.1	Standard non polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-1-methyl-L-histidyl-,1TBDMS,isomer #1	CN1C=NC(CC(N[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(=O)NC(=O)C2CCC(=O)N2)=C1	5697.0	Standard polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-1-methyl-L-histidyl-,1TBDMS,isomer #2	CN1C=NC(CC(N)C(=O)N2CCCC2C(=O)N(C(=O)C2CCC(=O)N2)[Si](C)(C)C(C)(C)C)=C1	3673.0	Semi standard non polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-1-methyl-L-histidyl-,1TBDMS,isomer #2	CN1C=NC(CC(N)C(=O)N2CCCC2C(=O)N(C(=O)C2CCC(=O)N2)[Si](C)(C)C(C)(C)C)=C1	3473.6	Standard non polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-1-methyl-L-histidyl-,1TBDMS,isomer #2	CN1C=NC(CC(N)C(=O)N2CCCC2C(=O)N(C(=O)C2CCC(=O)N2)[Si](C)(C)C(C)(C)C)=C1	5615.1	Standard polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-1-methyl-L-histidyl-,1TBDMS,isomer #3	CN1C=NC(CC(N)C(=O)N2CCCC2C(=O)NC(=O)C2CCC(=O)N2[Si](C)(C)C(C)(C)C)=C1	3690.3	Semi standard non polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-1-methyl-L-histidyl-,1TBDMS,isomer #3	CN1C=NC(CC(N)C(=O)N2CCCC2C(=O)NC(=O)C2CCC(=O)N2[Si](C)(C)C(C)(C)C)=C1	3483.9	Standard non polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-1-methyl-L-histidyl-,1TBDMS,isomer #3	CN1C=NC(CC(N)C(=O)N2CCCC2C(=O)NC(=O)C2CCC(=O)N2[Si](C)(C)C(C)(C)C)=C1	5558.9	Standard polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-1-methyl-L-histidyl-,2TBDMS,isomer #1	CN1C=NC(CC(C(=O)N2CCCC2C(=O)NC(=O)C2CCC(=O)N2)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	4086.9	Semi standard non polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-1-methyl-L-histidyl-,2TBDMS,isomer #1	CN1C=NC(CC(C(=O)N2CCCC2C(=O)NC(=O)C2CCC(=O)N2)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	3816.8	Standard non polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-1-methyl-L-histidyl-,2TBDMS,isomer #1	CN1C=NC(CC(C(=O)N2CCCC2C(=O)NC(=O)C2CCC(=O)N2)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	5379.1	Standard polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-1-methyl-L-histidyl-,2TBDMS,isomer #2	CN1C=NC(CC(N[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(=O)N(C(=O)C2CCC(=O)N2)[Si](C)(C)C(C)(C)C)=C1	3881.7	Semi standard non polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-1-methyl-L-histidyl-,2TBDMS,isomer #2	CN1C=NC(CC(N[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(=O)N(C(=O)C2CCC(=O)N2)[Si](C)(C)C(C)(C)C)=C1	3710.7	Standard non polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-1-methyl-L-histidyl-,2TBDMS,isomer #2	CN1C=NC(CC(N[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(=O)N(C(=O)C2CCC(=O)N2)[Si](C)(C)C(C)(C)C)=C1	5061.7	Standard polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-1-methyl-L-histidyl-,2TBDMS,isomer #3	CN1C=NC(CC(N[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(=O)NC(=O)C2CCC(=O)N2[Si](C)(C)C(C)(C)C)=C1	3928.7	Semi standard non polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-1-methyl-L-histidyl-,2TBDMS,isomer #3	CN1C=NC(CC(N[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(=O)NC(=O)C2CCC(=O)N2[Si](C)(C)C(C)(C)C)=C1	3743.2	Standard non polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-1-methyl-L-histidyl-,2TBDMS,isomer #3	CN1C=NC(CC(N[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(=O)NC(=O)C2CCC(=O)N2[Si](C)(C)C(C)(C)C)=C1	5046.3	Standard polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-1-methyl-L-histidyl-,2TBDMS,isomer #4	CN1C=NC(CC(N)C(=O)N2CCCC2C(=O)N(C(=O)C2CCC(=O)N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	3740.0	Semi standard non polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-1-methyl-L-histidyl-,2TBDMS,isomer #4	CN1C=NC(CC(N)C(=O)N2CCCC2C(=O)N(C(=O)C2CCC(=O)N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	3642.6	Standard non polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-1-methyl-L-histidyl-,2TBDMS,isomer #4	CN1C=NC(CC(N)C(=O)N2CCCC2C(=O)N(C(=O)C2CCC(=O)N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	5041.9	Standard polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-1-methyl-L-histidyl-,3TBDMS,isomer #1	CN1C=NC(CC(C(=O)N2CCCC2C(=O)N(C(=O)C2CCC(=O)N2)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	4162.4	Semi standard non polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-1-methyl-L-histidyl-,3TBDMS,isomer #1	CN1C=NC(CC(C(=O)N2CCCC2C(=O)N(C(=O)C2CCC(=O)N2)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	3939.7	Standard non polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-1-methyl-L-histidyl-,3TBDMS,isomer #1	CN1C=NC(CC(C(=O)N2CCCC2C(=O)N(C(=O)C2CCC(=O)N2)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	4772.7	Standard polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-1-methyl-L-histidyl-,3TBDMS,isomer #2	CN1C=NC(CC(C(=O)N2CCCC2C(=O)NC(=O)C2CCC(=O)N2[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	4203.7	Semi standard non polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-1-methyl-L-histidyl-,3TBDMS,isomer #2	CN1C=NC(CC(C(=O)N2CCCC2C(=O)NC(=O)C2CCC(=O)N2[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	3977.4	Standard non polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-1-methyl-L-histidyl-,3TBDMS,isomer #2	CN1C=NC(CC(C(=O)N2CCCC2C(=O)NC(=O)C2CCC(=O)N2[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	4779.6	Standard polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-1-methyl-L-histidyl-,3TBDMS,isomer #3	CN1C=NC(CC(N[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(=O)N(C(=O)C2CCC(=O)N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	3951.4	Semi standard non polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-1-methyl-L-histidyl-,3TBDMS,isomer #3	CN1C=NC(CC(N[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(=O)N(C(=O)C2CCC(=O)N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	3871.2	Standard non polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-1-methyl-L-histidyl-,3TBDMS,isomer #3	CN1C=NC(CC(N[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(=O)N(C(=O)C2CCC(=O)N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	4553.5	Standard polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-1-methyl-L-histidyl-,4TBDMS,isomer #1	CN1C=NC(CC(C(=O)N2CCCC2C(=O)N(C(=O)C2CCC(=O)N2[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)=C1	4305.7	Semi standard non polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-1-methyl-L-histidyl-,4TBDMS,isomer #1	CN1C=NC(CC(C(=O)N2CCCC2C(=O)N(C(=O)C2CCC(=O)N2[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)=C1	4093.8	Standard non polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-1-methyl-L-histidyl-,4TBDMS,isomer #1	CN1C=NC(CC(C(=O)N2CCCC2C(=O)N(C(=O)C2CCC(=O)N2[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)=C1	4369.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - L-Prolinamide, 5-oxo-L-prolyl-1-methyl-L-histidyl- GC-MS (Non-derivatized) - 70eV, Positive	splash10-00ea-9440000000-bd307dedfde7e60973c6	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Prolinamide, 5-oxo-L-prolyl-1-methyl-L-histidyl- 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 - L-Prolinamide, 5-oxo-L-prolyl-1-methyl-L-histidyl- 10V, Positive-QTOF	splash10-03di-0009000000-7be6cdb588d3ba1e69af	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Prolinamide, 5-oxo-L-prolyl-1-methyl-L-histidyl- 20V, Positive-QTOF	splash10-056r-7966000000-ae2b163f956b5ea6f260	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Prolinamide, 5-oxo-L-prolyl-1-methyl-L-histidyl- 40V, Positive-QTOF	splash10-0a59-9610000000-4d879825c3d9cb0b969c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Prolinamide, 5-oxo-L-prolyl-1-methyl-L-histidyl- 10V, Negative-QTOF	splash10-004i-0009000000-6e71c74fea43d89d6cbf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Prolinamide, 5-oxo-L-prolyl-1-methyl-L-histidyl- 20V, Negative-QTOF	splash10-005c-9464000000-37f9d082796a1cdda15d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Prolinamide, 5-oxo-L-prolyl-1-methyl-L-histidyl- 40V, Negative-QTOF	splash10-000x-9502000000-8c9f4daea5a4c38c962c	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)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	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

95640113

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53462756

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 L-Prolinamide, 5-oxo-L-prolyl-1-methyl-L-histidyl- (HMDB0243934)

MOL for HMDB0243934 (L-Prolinamide, 5-oxo-L-prolyl-1-methyl-L-histidyl-)

3D MOL for HMDB0243934 (L-Prolinamide, 5-oxo-L-prolyl-1-methyl-L-histidyl-)

3D SDF for HMDB0243934 (L-Prolinamide, 5-oxo-L-prolyl-1-methyl-L-histidyl-)

3D-SDF for HMDB0243934 (L-Prolinamide, 5-oxo-L-prolyl-1-methyl-L-histidyl-)

PDB for HMDB0243934 (L-Prolinamide, 5-oxo-L-prolyl-1-methyl-L-histidyl-)

3D PDB for HMDB0243934 (L-Prolinamide, 5-oxo-L-prolyl-1-methyl-L-histidyl-)

SMILES for HMDB0243934 (L-Prolinamide, 5-oxo-L-prolyl-1-methyl-L-histidyl-)

INCHI for HMDB0243934 (L-Prolinamide, 5-oxo-L-prolyl-1-methyl-L-histidyl-)

Structure for HMDB0243934 (L-Prolinamide, 5-oxo-L-prolyl-1-methyl-L-histidyl-)

3D Structure for HMDB0243934 (L-Prolinamide, 5-oxo-L-prolyl-1-methyl-L-histidyl-)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra