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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 12:48:48 UTC

Update Date

2021-09-26 23:07:29 UTC

HMDB ID

HMDB0253911

Secondary Accession Numbers

None

Metabolite Identification

Common Name

L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-

Description

L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl- belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. Based on a literature review very few articles have been published on L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-. This compound has been identified in human blood as reported by (PMID: 31557052 ). L-prolinamide, 5-oxo-l-prolyl-l-norvalyl- 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-L-norvalyl- 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

HMDB0253911
     RDKit          3D
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-
 47 48  0  0  0  0  0  0  0  0999 V2000
    1.3097    3.0499    2.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1431    1.6201    1.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0292    1.5803    0.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1803    0.1373    0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1260   -0.2320   -0.4439 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8617   -1.3355    0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3907   -2.0088    0.9943 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1651   -1.7032   -0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2151   -0.6264   -0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -1.0215    0.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9390   -2.5096    0.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8482   -3.2513    1.2661 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7509   -2.8576    0.1194 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1939    0.1973   -0.9434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7686   -0.0045   -2.1341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5527    0.4584   -0.6799 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1603    0.7056    0.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6249    0.3125    0.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8822    0.7571   -1.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5848    0.5062   -1.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5679   -0.8196   -2.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6775   -1.8577   -2.0127 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3607   -1.0115   -3.3380 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0430    3.1439    2.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5845    3.6610    1.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0847    1.2261    1.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9018    0.9801    2.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3179    2.2014   -0.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8780    1.9590    1.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4709   -0.5263    0.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4778    0.3577   -1.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0601   -1.8824   -1.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2709   -0.6907    1.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3685   -3.8226    0.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1944    1.7847    0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7122    0.0439    1.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8103   -0.7532    0.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3005    0.8543    1.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0552    1.8567   -0.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7345    0.2193   -1.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3392    1.3316   -2.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2018   -2.4999   -2.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4811   -1.9928   -0.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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  5  6  1  0
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 13  8  1  0
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  8 33  1  0
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 22 46  1  0
 22 47  1  0
M  END

  Mrv1652309112114492D          

 23 24  0  0  0  0            999 V2000
    1.3870   -2.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015   -1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015   -1.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8159   -0.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8159    0.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5304    0.4793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015    0.4793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3478    0.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7958    0.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    1.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0152    1.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6283    1.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4568    2.6588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4130    1.5969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5304   -1.1707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5304   -1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8159   -2.4082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2449   -2.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9986   -2.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5506   -2.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1381   -3.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4736   -4.1539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3311   -3.2287    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  4 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
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 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 18 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253911

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H24N4O4/c1-2-4-10(18-14(22)9-6-7-12(20)17-9)15(23)19-8-3-5-11(19)13(16)21/h9-11H,2-8H2,1H3,(H2,16,21)(H,17,20)(H,18,22)

> <INCHI_KEY>
YWZAPMXAANPWLC-UHFFFAOYSA-N

> <FORMULA>
C15H24N4O4

> <MOLECULAR_WEIGHT>
324.381

> <EXACT_MASS>
324.179755269

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
33.203017215549565

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{2-[(5-oxopyrrolidin-2-yl)formamido]pentanoyl}pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
-1.15

> <JCHEM_LOGP>
-1.5298936730000008

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.440582374768901

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.437225339005721

> <JCHEM_PKA_STRONGEST_BASIC>
-2.1575454398963587

> <JCHEM_POLAR_SURFACE_AREA>
121.6

> <JCHEM_REFRACTIVITY>
81.3189

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{2-[(5-oxopyrrolidin-2-yl)formamido]pentanoyl}pyrrolidine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253911
     RDKit          3D
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-
 47 48  0  0  0  0  0  0  0  0999 V2000
    1.3097    3.0499    2.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1431    1.6201    1.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0292    1.5803    0.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1803    0.1373    0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1260   -0.2320   -0.4439 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8617   -1.3355    0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3907   -2.0088    0.9943 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1651   -1.7032   -0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2151   -0.6264   -0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -1.0215    0.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9390   -2.5096    0.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8482   -3.2513    1.2661 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7509   -2.8576    0.1194 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1939    0.1973   -0.9434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7686   -0.0045   -2.1341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5527    0.4584   -0.6799 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1603    0.7056    0.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6249    0.3125    0.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8822    0.7571   -1.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5848    0.5062   -1.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5679   -0.8196   -2.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6775   -1.8577   -2.0127 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3607   -1.0115   -3.3380 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2875    3.4033    2.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0430    3.1439    2.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5845    3.6610    1.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0847    1.2261    1.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9018    0.9801    2.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3179    2.2014   -0.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8780    1.9590    1.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2709   -0.6907    1.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3685   -3.8226    0.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1944    1.7847    0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7122    0.0439    1.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8103   -0.7532    0.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3005    0.8543    1.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0552    1.8567   -0.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7345    0.2193   -1.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3392    1.3316   -2.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2018   -2.4999   -2.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4811   -1.9928   -0.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
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  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  4 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 13  8  1  0
 20 16  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  5 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 13 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 22 46  1  0
 22 47  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       2.589  -4.495   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.923  -3.725   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.923  -2.185   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.256  -1.415   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.256   0.125   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.590   0.895   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       3.923   0.895   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       2.516   0.268   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.485   1.413   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.255   2.746   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.762   2.426   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.906   3.457   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.586   4.963   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0       6.371   2.981   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0       6.590  -2.185   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       6.590  -3.725   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.256  -4.495   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       7.924  -4.495   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.331  -3.869   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.361  -5.013   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.591  -6.347   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      10.217  -7.754   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0       8.085  -6.027   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   15                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    7   12                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    4   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   18                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

COMPND    HMDB0253911
HETATM    1  C1  UNL     1       1.310   3.050   2.094  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.143   1.620   1.648  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.029   1.580   0.618  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.180   0.137   0.131  1.00  0.00           C  
HETATM    5  N1  UNL     1       1.126  -0.232  -0.444  1.00  0.00           N  
HETATM    6  C5  UNL     1       1.862  -1.335   0.050  1.00  0.00           C  
HETATM    7  O1  UNL     1       1.391  -2.009   0.994  1.00  0.00           O  
HETATM    8  C6  UNL     1       3.165  -1.703  -0.525  1.00  0.00           C  
HETATM    9  C7  UNL     1       4.215  -0.626  -0.358  1.00  0.00           C  
HETATM   10  C8  UNL     1       4.908  -1.022   0.910  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.939  -2.510   0.813  1.00  0.00           C  
HETATM   12  O2  UNL     1       5.848  -3.251   1.266  1.00  0.00           O  
HETATM   13  N2  UNL     1       3.751  -2.858   0.119  1.00  0.00           N  
HETATM   14  C10 UNL     1      -1.194   0.197  -0.943  1.00  0.00           C  
HETATM   15  O3  UNL     1      -0.769  -0.004  -2.134  1.00  0.00           O  
HETATM   16  N3  UNL     1      -2.553   0.458  -0.680  1.00  0.00           N  
HETATM   17  C11 UNL     1      -3.160   0.706   0.606  1.00  0.00           C  
HETATM   18  C12 UNL     1      -4.625   0.313   0.419  1.00  0.00           C  
HETATM   19  C13 UNL     1      -4.882   0.757  -1.006  1.00  0.00           C  
HETATM   20  C14 UNL     1      -3.585   0.506  -1.695  1.00  0.00           C  
HETATM   21  C15 UNL     1      -3.568  -0.820  -2.394  1.00  0.00           C  
HETATM   22  N4  UNL     1      -2.677  -1.858  -2.013  1.00  0.00           N  
HETATM   23  O4  UNL     1      -4.361  -1.012  -3.338  1.00  0.00           O  
HETATM   24  H1  UNL     1       0.288   3.403   2.398  1.00  0.00           H  
HETATM   25  H2  UNL     1       2.043   3.144   2.927  1.00  0.00           H  
HETATM   26  H3  UNL     1       1.585   3.661   1.210  1.00  0.00           H  
HETATM   27  H4  UNL     1       2.085   1.226   1.191  1.00  0.00           H  
HETATM   28  H5  UNL     1       0.902   0.980   2.509  1.00  0.00           H  
HETATM   29  H6  UNL     1       0.318   2.201  -0.252  1.00  0.00           H  
HETATM   30  H7  UNL     1      -0.878   1.959   1.120  1.00  0.00           H  
HETATM   31  H8  UNL     1      -0.471  -0.526   0.943  1.00  0.00           H  
HETATM   32  H9  UNL     1       1.478   0.358  -1.228  1.00  0.00           H  
HETATM   33  H10 UNL     1       3.060  -1.882  -1.630  1.00  0.00           H  
HETATM   34  H11 UNL     1       4.944  -0.735  -1.182  1.00  0.00           H  
HETATM   35  H12 UNL     1       3.776   0.394  -0.318  1.00  0.00           H  
HETATM   36  H13 UNL     1       5.929  -0.599   0.976  1.00  0.00           H  
HETATM   37  H14 UNL     1       4.271  -0.691   1.765  1.00  0.00           H  
HETATM   38  H15 UNL     1       3.369  -3.823   0.090  1.00  0.00           H  
HETATM   39  H16 UNL     1      -3.194   1.785   0.886  1.00  0.00           H  
HETATM   40  H17 UNL     1      -2.712   0.044   1.343  1.00  0.00           H  
HETATM   41  H18 UNL     1      -4.810  -0.753   0.513  1.00  0.00           H  
HETATM   42  H19 UNL     1      -5.301   0.854   1.105  1.00  0.00           H  
HETATM   43  H20 UNL     1      -5.055   1.857  -0.975  1.00  0.00           H  
HETATM   44  H21 UNL     1      -5.735   0.219  -1.461  1.00  0.00           H  
HETATM   45  H22 UNL     1      -3.339   1.332  -2.395  1.00  0.00           H  
HETATM   46  H23 UNL     1      -2.202  -2.500  -2.680  1.00  0.00           H  
HETATM   47  H24 UNL     1      -2.481  -1.993  -0.996  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3   27   28
CONECT    3    4   29   30
CONECT    4    5   14   31
CONECT    5    6   32
CONECT    6    7    7    8
CONECT    8    9   13   33
CONECT    9   10   34   35
CONECT   10   11   36   37
CONECT   11   12   12   13
CONECT   13   38
CONECT   14   15   15   16
CONECT   16   17   20
CONECT   17   18   39   40
CONECT   18   19   41   42
CONECT   19   20   43   44
CONECT   20   21   45
CONECT   21   22   23   23
CONECT   22   46   47
END

HMDB0253911
     RDKit          3D
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-
 47 48  0  0  0  0  0  0  0  0999 V2000
    1.3097    3.0499    2.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1431    1.6201    1.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0292    1.5803    0.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1803    0.1373    0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1260   -0.2320   -0.4439 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8617   -1.3355    0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3907   -2.0088    0.9943 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1651   -1.7032   -0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2151   -0.6264   -0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -1.0215    0.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9390   -2.5096    0.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8482   -3.2513    1.2661 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7509   -2.8576    0.1194 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1939    0.1973   -0.9434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7686   -0.0045   -2.1341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5527    0.4584   -0.6799 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1603    0.7056    0.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6249    0.3125    0.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8822    0.7571   -1.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5848    0.5062   -1.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5679   -0.8196   -2.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6775   -1.8577   -2.0127 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3607   -1.0115   -3.3380 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2875    3.4033    2.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0430    3.1439    2.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5845    3.6610    1.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0847    1.2261    1.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9018    0.9801    2.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3179    2.2014   -0.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8780    1.9590    1.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4709   -0.5263    0.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4778    0.3577   -1.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0601   -1.8824   -1.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9442   -0.7350   -1.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7756    0.3936   -0.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9285   -0.5995    0.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2709   -0.6907    1.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3685   -3.8226    0.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1944    1.7847    0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7122    0.0439    1.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8103   -0.7532    0.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3005    0.8543    1.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0552    1.8567   -0.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7345    0.2193   -1.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3392    1.3316   -2.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2018   -2.4999   -2.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4811   -1.9928   -0.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  4 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 13  8  1  0
 20 16  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  5 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 13 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 22 46  1  0
 22 47  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₅H₂₄N₄O₄

Average Molecular Weight

324.381

Monoisotopic Molecular Weight

324.179755269

IUPAC Name

1-{2-[(5-oxopyrrolidin-2-yl)formamido]pentanoyl}pyrrolidine-2-carboxamide

Traditional Name

1-{2-[(5-oxopyrrolidin-2-yl)formamido]pentanoyl}pyrrolidine-2-carboxamide

CAS Registry Number

Not Available

SMILES

CCCC(NC(=O)C1CCC(=O)N1)C(=O)N1CCCC1C(N)=O

InChI Identifier

InChI=1S/C15H24N4O4/c1-2-4-10(18-14(22)9-6-7-12(20)17-9)15(23)19-8-3-5-11(19)13(16)21/h9-11H,2-8H2,1H3,(H2,16,21)(H,17,20)(H,18,22)

InChI Key

YWZAPMXAANPWLC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids and derivatives

Alternative Parents

Substituents

N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
N-acylpyrrolidine
Pyrrolidine
Pyrroline
Tertiary carboxylic acid amide
Cyclic carboximidic acid
Lactim
Carboxamide group
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid derivative
Carboximidic acid
Organoheterocyclic compound
Azacycle
Carbonyl group
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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	-1.2	ALOGPS
logP	-1.5	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	11.44	ChemAxon
pKa (Strongest Basic)	-2.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	121.6 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	81.32 m³·mol⁻¹	ChemAxon
Polarizability	33.2 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	176.663	30932474
DeepCCS	[M-H]-	174.305	30932474
DeepCCS	[M-2H]-	207.452	30932474
DeepCCS	[M+Na]+	182.756	30932474
AllCCS	[M+H]+	177.2	32859911
AllCCS	[M+H-H2O]+	174.2	32859911
AllCCS	[M+NH4]+	179.8	32859911
AllCCS	[M+Na]+	180.6	32859911
AllCCS	[M-H]-	177.0	32859911
AllCCS	[M+Na-2H]-	177.0	32859911
AllCCS	[M+HCOO]-	177.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-	CCCC(NC(=O)C1CCC(=O)N1)C(=O)N1CCCC1C(N)=O	3475.8	Standard polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-	CCCC(NC(=O)C1CCC(=O)N1)C(=O)N1CCCC1C(N)=O	2652.9	Standard non polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-	CCCC(NC(=O)C1CCC(=O)N1)C(=O)N1CCCC1C(N)=O	3053.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,1TMS,isomer #1	CCCC(NC(=O)C1CCC(=O)N1)C(=O)N1CCCC1C(=O)N[Si](C)(C)C	2977.4	Semi standard non polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,1TMS,isomer #1	CCCC(NC(=O)C1CCC(=O)N1)C(=O)N1CCCC1C(=O)N[Si](C)(C)C	2857.4	Standard non polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,1TMS,isomer #1	CCCC(NC(=O)C1CCC(=O)N1)C(=O)N1CCCC1C(=O)N[Si](C)(C)C	4997.9	Standard polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,1TMS,isomer #2	CCCC(C(=O)N1CCCC1C(N)=O)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C	2890.9	Semi standard non polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,1TMS,isomer #2	CCCC(C(=O)N1CCCC1C(N)=O)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C	2775.3	Standard non polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,1TMS,isomer #2	CCCC(C(=O)N1CCCC1C(N)=O)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C	4946.9	Standard polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,1TMS,isomer #3	CCCC(NC(=O)C1CCC(=O)N1[Si](C)(C)C)C(=O)N1CCCC1C(N)=O	2833.6	Semi standard non polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,1TMS,isomer #3	CCCC(NC(=O)C1CCC(=O)N1[Si](C)(C)C)C(=O)N1CCCC1C(N)=O	2776.6	Standard non polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,1TMS,isomer #3	CCCC(NC(=O)C1CCC(=O)N1[Si](C)(C)C)C(=O)N1CCCC1C(N)=O	4732.9	Standard polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,2TMS,isomer #1	CCCC(C(=O)N1CCCC1C(=O)N[Si](C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C	2853.7	Semi standard non polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,2TMS,isomer #1	CCCC(C(=O)N1CCCC1C(=O)N[Si](C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C	2905.2	Standard non polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,2TMS,isomer #1	CCCC(C(=O)N1CCCC1C(=O)N[Si](C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C	4449.1	Standard polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,2TMS,isomer #2	CCCC(NC(=O)C1CCC(=O)N1[Si](C)(C)C)C(=O)N1CCCC1C(=O)N[Si](C)(C)C	2817.6	Semi standard non polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,2TMS,isomer #2	CCCC(NC(=O)C1CCC(=O)N1[Si](C)(C)C)C(=O)N1CCCC1C(=O)N[Si](C)(C)C	2911.4	Standard non polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,2TMS,isomer #2	CCCC(NC(=O)C1CCC(=O)N1[Si](C)(C)C)C(=O)N1CCCC1C(=O)N[Si](C)(C)C	4168.2	Standard polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,2TMS,isomer #3	CCCC(NC(=O)C1CCC(=O)N1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C	3006.3	Semi standard non polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,2TMS,isomer #3	CCCC(NC(=O)C1CCC(=O)N1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C	2946.7	Standard non polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,2TMS,isomer #3	CCCC(NC(=O)C1CCC(=O)N1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C	4522.7	Standard polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,2TMS,isomer #4	CCCC(C(=O)N1CCCC1C(N)=O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	2706.9	Semi standard non polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,2TMS,isomer #4	CCCC(C(=O)N1CCCC1C(N)=O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	2810.0	Standard non polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,2TMS,isomer #4	CCCC(C(=O)N1CCCC1C(N)=O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	4417.5	Standard polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,3TMS,isomer #1	CCCC(C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C	2917.5	Semi standard non polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,3TMS,isomer #1	CCCC(C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C	2986.8	Standard non polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,3TMS,isomer #1	CCCC(C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C	4005.0	Standard polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,3TMS,isomer #2	CCCC(C(=O)N1CCCC1C(=O)N[Si](C)(C)C)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	2717.2	Semi standard non polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,3TMS,isomer #2	CCCC(C(=O)N1CCCC1C(=O)N[Si](C)(C)C)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	2944.3	Standard non polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,3TMS,isomer #2	CCCC(C(=O)N1CCCC1C(=O)N[Si](C)(C)C)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	3748.9	Standard polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,3TMS,isomer #3	CCCC(NC(=O)C1CCC(=O)N1[Si](C)(C)C)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C	2881.5	Semi standard non polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,3TMS,isomer #3	CCCC(NC(=O)C1CCC(=O)N1[Si](C)(C)C)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C	3007.2	Standard non polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,3TMS,isomer #3	CCCC(NC(=O)C1CCC(=O)N1[Si](C)(C)C)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C	3808.9	Standard polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,4TMS,isomer #1	CCCC(C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	2857.9	Semi standard non polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,4TMS,isomer #1	CCCC(C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	3037.3	Standard non polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,4TMS,isomer #1	CCCC(C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	3459.0	Standard polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,1TBDMS,isomer #1	CCCC(NC(=O)C1CCC(=O)N1)C(=O)N1CCCC1C(=O)N[Si](C)(C)C(C)(C)C	3239.1	Semi standard non polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,1TBDMS,isomer #1	CCCC(NC(=O)C1CCC(=O)N1)C(=O)N1CCCC1C(=O)N[Si](C)(C)C(C)(C)C	3078.1	Standard non polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,1TBDMS,isomer #1	CCCC(NC(=O)C1CCC(=O)N1)C(=O)N1CCCC1C(=O)N[Si](C)(C)C(C)(C)C	4803.8	Standard polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,1TBDMS,isomer #2	CCCC(C(=O)N1CCCC1C(N)=O)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C(C)(C)C	3146.3	Semi standard non polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,1TBDMS,isomer #2	CCCC(C(=O)N1CCCC1C(N)=O)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C(C)(C)C	3000.4	Standard non polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,1TBDMS,isomer #2	CCCC(C(=O)N1CCCC1C(N)=O)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C(C)(C)C	4850.3	Standard polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,1TBDMS,isomer #3	CCCC(NC(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(N)=O	3133.4	Semi standard non polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,1TBDMS,isomer #3	CCCC(NC(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(N)=O	3008.9	Standard non polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,1TBDMS,isomer #3	CCCC(NC(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(N)=O	4706.1	Standard polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,2TBDMS,isomer #1	CCCC(C(=O)N1CCCC1C(=O)N[Si](C)(C)C(C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C(C)(C)C	3344.4	Semi standard non polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,2TBDMS,isomer #1	CCCC(C(=O)N1CCCC1C(=O)N[Si](C)(C)C(C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C(C)(C)C	3301.5	Standard non polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,2TBDMS,isomer #1	CCCC(C(=O)N1CCCC1C(=O)N[Si](C)(C)C(C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C(C)(C)C	4301.2	Standard polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,2TBDMS,isomer #2	CCCC(NC(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)N[Si](C)(C)C(C)(C)C	3354.4	Semi standard non polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,2TBDMS,isomer #2	CCCC(NC(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)N[Si](C)(C)C(C)(C)C	3323.3	Standard non polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,2TBDMS,isomer #2	CCCC(NC(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)N[Si](C)(C)C(C)(C)C	4129.0	Standard polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,2TBDMS,isomer #3	CCCC(NC(=O)C1CCC(=O)N1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3467.0	Semi standard non polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,2TBDMS,isomer #3	CCCC(NC(=O)C1CCC(=O)N1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3333.9	Standard non polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,2TBDMS,isomer #3	CCCC(NC(=O)C1CCC(=O)N1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4376.4	Standard polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,2TBDMS,isomer #4	CCCC(C(=O)N1CCCC1C(N)=O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3258.7	Semi standard non polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,2TBDMS,isomer #4	CCCC(C(=O)N1CCCC1C(N)=O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3226.1	Standard non polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,2TBDMS,isomer #4	CCCC(C(=O)N1CCCC1C(N)=O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4346.0	Standard polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,3TBDMS,isomer #1	CCCC(C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C(C)(C)C	3613.5	Semi standard non polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,3TBDMS,isomer #1	CCCC(C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C(C)(C)C	3532.5	Standard non polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,3TBDMS,isomer #1	CCCC(C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C(C)(C)C	3976.8	Standard polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,3TBDMS,isomer #2	CCCC(C(=O)N1CCCC1C(=O)N[Si](C)(C)C(C)(C)C)N(C(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3458.2	Semi standard non polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,3TBDMS,isomer #2	CCCC(C(=O)N1CCCC1C(=O)N[Si](C)(C)C(C)(C)C)N(C(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3512.4	Standard non polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,3TBDMS,isomer #2	CCCC(C(=O)N1CCCC1C(=O)N[Si](C)(C)C(C)(C)C)N(C(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3859.0	Standard polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,3TBDMS,isomer #3	CCCC(NC(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3625.9	Semi standard non polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,3TBDMS,isomer #3	CCCC(NC(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3566.9	Standard non polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,3TBDMS,isomer #3	CCCC(NC(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3860.4	Standard polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,4TBDMS,isomer #1	CCCC(C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3781.9	Semi standard non polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,4TBDMS,isomer #1	CCCC(C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3745.1	Standard non polar	33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,4TBDMS,isomer #1	CCCC(C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3666.0	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-L-norvalyl- GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9240000000-7c0ce56d8ecbbfde219e	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl- GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	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

15180755

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13312506

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-L-norvalyl- (HMDB0253911)

MOL for HMDB0253911 (L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-)

3D MOL for HMDB0253911 (L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-)

3D SDF for HMDB0253911 (L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-)

3D-SDF for HMDB0253911 (L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-)

PDB for HMDB0253911 (L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-)

3D PDB for HMDB0253911 (L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-)

SMILES for HMDB0253911 (L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-)

INCHI for HMDB0253911 (L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-)

Structure for HMDB0253911 (L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-)

3D Structure for HMDB0253911 (L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

NMR Spectra