Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:45:44 UTC

Update Date

2021-09-26 23:11:59 UTC

HMDB ID

HMDB0256374

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(2S)-3-(4H-Imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid

Description

2-{[hydroxy(5-hydroxy-3,4-dihydro-2H-pyrrol-2-yl)methylidene]amino}-3-(4H-imidazol-4-yl)propanoic acid 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 2-{[hydroxy(5-hydroxy-3,4-dihydro-2H-pyrrol-2-yl)methylidene]amino}-3-(4H-imidazol-4-yl)propanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2s)-3-(4h-imidazol-4-yl)-2-[[(2s)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2S)-3-(4H-Imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid 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

HMDB0256374
     RDKit          3D
(2S)-3-(4H-Imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoi...
 33 34  0  0  0  0  0  0  0  0999 V2000
    5.6442    0.1836    0.5622 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4521   -0.0331    0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8214   -1.3329   -0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3509   -1.0038   -0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3278    0.4429   -0.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725    1.1202   -0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0536    2.0806    0.6280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1302    0.7011   -0.8158 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4016    1.3198   -0.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221    0.6507    0.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8029   -0.7177    0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8050   -1.7854    0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1452   -2.6789    0.9107 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3033   -2.3128    1.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7118   -1.1848    1.1521 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0383    1.7390   -1.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301    1.5187   -2.9309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2807    2.3603   -1.8188 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4620    0.9880    0.2298 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0172   -1.5353   -1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1564   -2.1471    0.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6899   -1.6548   -0.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1579   -1.0338    1.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5064    0.4169   -1.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0784   -0.0737   -1.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1355    2.3154   -0.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8319    0.6287    1.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2411    1.3030    0.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4271   -0.7718   -0.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9290   -1.9438   -0.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8228   -2.8565    2.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3645    3.3512   -1.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4893    1.9457    0.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  9 16  1  0
 16 17  2  0
 16 18  1  0
  5 19  1  0
 19  2  1  0
 15 11  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 12 30  1  0
 14 31  1  0
 18 32  1  0
 19 33  1  0
M  END


  Mrv1652309112118462D          

 19 20  0  0  0  0            999 V2000
    1.3008   -4.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4938   -4.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0813   -3.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7392   -3.4245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6333   -2.8977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3870   -3.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015   -2.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8159   -3.2332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015   -1.9957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8159   -1.5832    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
    3.5304   -0.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6166    0.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4236    0.6463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8361   -0.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2841   -0.6813    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
    4.2449   -1.5832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5304   -2.8207    0.0000 O   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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 12 16  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256374

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C(CC1C=NC=N1)NC(=O)C1CCC(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N4O4/c16-9-2-1-7(14-9)10(17)15-8(11(18)19)3-6-4-12-5-13-6/h4-8H,1-3H2,(H,14,16)(H,15,17)(H,18,19)

> <INCHI_KEY>
DDQCRHMAPMBAFL-UHFFFAOYSA-N

> <FORMULA>
C11H14N4O4

> <MOLECULAR_WEIGHT>
266.257

> <EXACT_MASS>
266.101504947

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
25.23227331537611

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(4H-imidazol-4-yl)-2-[(5-oxopyrrolidin-2-yl)formamido]propanoic acid

> <ALOGPS_LOGP>
-1.52

> <JCHEM_LOGP>
-3.2215476334082322

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.155083402410593

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7798652971945668

> <JCHEM_PKA_STRONGEST_BASIC>
3.2642894930106894

> <JCHEM_POLAR_SURFACE_AREA>
120.22000000000001

> <JCHEM_REFRACTIVITY>
62.52380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(4H-imidazol-4-yl)-2-[(5-oxopyrrolidin-2-yl)formamido]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256374
     RDKit          3D
(2S)-3-(4H-Imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoi...
 33 34  0  0  0  0  0  0  0  0999 V2000
    5.6442    0.1836    0.5622 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4521   -0.0331    0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8214   -1.3329   -0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3509   -1.0038   -0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3278    0.4429   -0.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725    1.1202   -0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0536    2.0806    0.6280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1302    0.7011   -0.8158 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4016    1.3198   -0.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221    0.6507    0.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8029   -0.7177    0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8050   -1.7854    0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1452   -2.6789    0.9107 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3033   -2.3128    1.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7118   -1.1848    1.1521 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0383    1.7390   -1.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301    1.5187   -2.9309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2807    2.3603   -1.8188 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4620    0.9880    0.2298 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0172   -1.5353   -1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1564   -2.1471    0.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6899   -1.6548   -0.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1579   -1.0338    1.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5064    0.4169   -1.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0784   -0.0737   -1.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1355    2.3154   -0.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8319    0.6287    1.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2411    1.3030    0.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4271   -0.7718   -0.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9290   -1.9438   -0.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8228   -2.8565    2.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3645    3.3512   -1.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4893    1.9457    0.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  9 16  1  0
 16 17  2  0
 16 18  1  0
  5 19  1  0
 19  2  1  0
 15 11  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 12 30  1  0
 14 31  1  0
 18 32  1  0
 19 33  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       2.428  -7.567   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.922  -7.887   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.152  -6.553   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.380  -6.392   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0       1.182  -5.409   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       2.589  -6.035   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.923  -5.265   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.256  -6.035   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0       3.923  -3.725   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       5.256  -2.955   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.256  -1.415   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.590  -0.645   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.751   0.886   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       8.257   1.206   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       9.027  -0.127   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       7.997  -1.272   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       6.590  -3.725   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       7.924  -2.955   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       6.590  -5.265   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   17                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   12                                                       
CONECT   17   10   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END

COMPND    HMDB0256374
HETATM    1  O1  UNL     1       5.644   0.184   0.562  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.452  -0.033   0.241  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.821  -1.333  -0.180  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.351  -1.004  -0.012  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.328   0.443  -0.489  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.073   1.120  -0.189  1.00  0.00           C  
HETATM    7  O2  UNL     1       1.054   2.081   0.628  1.00  0.00           O  
HETATM    8  N1  UNL     1      -0.130   0.701  -0.816  1.00  0.00           N  
HETATM    9  C6  UNL     1      -1.402   1.320  -0.570  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.322   0.651   0.365  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.803  -0.718   0.091  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.805  -1.785   0.016  1.00  0.00           C  
HETATM   13  N2  UNL     1      -2.145  -2.679   0.911  1.00  0.00           N  
HETATM   14  C10 UNL     1      -3.303  -2.313   1.600  1.00  0.00           C  
HETATM   15  N3  UNL     1      -3.712  -1.185   1.152  1.00  0.00           N  
HETATM   16  C11 UNL     1      -2.038   1.739  -1.845  1.00  0.00           C  
HETATM   17  O3  UNL     1      -1.430   1.519  -2.931  1.00  0.00           O  
HETATM   18  O4  UNL     1      -3.281   2.360  -1.819  1.00  0.00           O  
HETATM   19  N4  UNL     1       3.462   0.988   0.230  1.00  0.00           N  
HETATM   20  H1  UNL     1       4.017  -1.535  -1.249  1.00  0.00           H  
HETATM   21  H2  UNL     1       4.156  -2.147   0.489  1.00  0.00           H  
HETATM   22  H3  UNL     1       1.690  -1.655  -0.585  1.00  0.00           H  
HETATM   23  H4  UNL     1       2.158  -1.034   1.095  1.00  0.00           H  
HETATM   24  H5  UNL     1       2.506   0.417  -1.577  1.00  0.00           H  
HETATM   25  H6  UNL     1      -0.078  -0.074  -1.503  1.00  0.00           H  
HETATM   26  H7  UNL     1      -1.136   2.315  -0.054  1.00  0.00           H  
HETATM   27  H8  UNL     1      -1.832   0.629   1.388  1.00  0.00           H  
HETATM   28  H9  UNL     1      -3.241   1.303   0.528  1.00  0.00           H  
HETATM   29  H10 UNL     1      -3.427  -0.772  -0.849  1.00  0.00           H  
HETATM   30  H11 UNL     1      -0.929  -1.944  -0.600  1.00  0.00           H  
HETATM   31  H12 UNL     1      -3.823  -2.856   2.399  1.00  0.00           H  
HETATM   32  H13 UNL     1      -3.364   3.351  -1.932  1.00  0.00           H  
HETATM   33  H14 UNL     1       3.489   1.946   0.636  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   19
CONECT    3    4   20   21
CONECT    4    5   22   23
CONECT    5    6   19   24
CONECT    6    7    7    8
CONECT    8    9   25
CONECT    9   10   16   26
CONECT   10   11   27   28
CONECT   11   12   15   29
CONECT   12   13   13   30
CONECT   13   14
CONECT   14   15   15   31
CONECT   16   17   17   18
CONECT   18   32
CONECT   19   33
END

HMDB0256374
     RDKit          3D
(2S)-3-(4H-Imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoi...
 33 34  0  0  0  0  0  0  0  0999 V2000
    5.6442    0.1836    0.5622 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4521   -0.0331    0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8214   -1.3329   -0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3509   -1.0038   -0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3278    0.4429   -0.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725    1.1202   -0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0536    2.0806    0.6280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1302    0.7011   -0.8158 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4016    1.3198   -0.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221    0.6507    0.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8029   -0.7177    0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8050   -1.7854    0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1452   -2.6789    0.9107 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3033   -2.3128    1.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7118   -1.1848    1.1521 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0383    1.7390   -1.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301    1.5187   -2.9309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2807    2.3603   -1.8188 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4620    0.9880    0.2298 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0172   -1.5353   -1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1564   -2.1471    0.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6899   -1.6548   -0.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1579   -1.0338    1.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5064    0.4169   -1.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0784   -0.0737   -1.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1355    2.3154   -0.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8319    0.6287    1.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2411    1.3030    0.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4271   -0.7718   -0.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9290   -1.9438   -0.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8228   -2.8565    2.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3645    3.3512   -1.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4893    1.9457    0.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  9 16  1  0
 16 17  2  0
 16 18  1  0
  5 19  1  0
 19  2  1  0
 15 11  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 12 30  1  0
 14 31  1  0
 18 32  1  0
 19 33  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-{[hydroxy(5-hydroxy-3,4-dihydro-2H-pyrrol-2-yl)methylidene]amino}-3-(4H-imidazol-4-yl)propanoate	Generator
(2S)-3-(4H-Imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoate	Generator

Chemical Formula

C₁₁H₁₄N₄O₄

Average Molecular Weight

266.257

Monoisotopic Molecular Weight

266.101504947

IUPAC Name

3-(4H-imidazol-4-yl)-2-[(5-oxopyrrolidin-2-yl)formamido]propanoic acid

Traditional Name

3-(4H-imidazol-4-yl)-2-[(5-oxopyrrolidin-2-yl)formamido]propanoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C(CC1C=NC=N1)NC(=O)C1CCC(=O)N1

InChI Identifier

InChI=1S/C11H14N4O4/c16-9-2-1-7(14-9)10(17)15-8(11(18)19)3-6-4-12-5-13-6/h4-8H,1-3H2,(H,14,16)(H,15,17)(H,18,19)

InChI Key

DDQCRHMAPMBAFL-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
N-acyl-alpha-amino acid
Proline or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Imidazolyl carboxylic acid derivative
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
2-pyrrolidone
Pyrrolidone
Pyrrolidine
Imidazole
Secondary carboxylic acid amide
Carboxamide group
Lactam
Propargyl-type 1,3-dipolar organic compound
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Carbonyl group
Organooxygen compound
Organic nitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-1.5	ALOGPS
logP	-3.2	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	3.78	ChemAxon
pKa (Strongest Basic)	3.26	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	120.22 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	62.52 m³·mol⁻¹	ChemAxon
Polarizability	25.23 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]+	155.902	30932474
DeepCCS	[M-H]-	153.544	30932474
DeepCCS	[M-2H]-	186.525	30932474
DeepCCS	[M+Na]+	161.995	30932474
AllCCS	[M+H]+	161.1	32859911
AllCCS	[M+H-H2O]+	157.5	32859911
AllCCS	[M+NH4]+	164.4	32859911
AllCCS	[M+Na]+	165.4	32859911
AllCCS	[M-H]-	160.0	32859911
AllCCS	[M+Na-2H]-	159.7	32859911
AllCCS	[M+HCOO]-	159.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2S)-3-(4H-Imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid	OC(=O)C(CC1C=NC=N1)NC(=O)C1CCC(=O)N1	3475.2	Standard polar	33892256
(2S)-3-(4H-Imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid	OC(=O)C(CC1C=NC=N1)NC(=O)C1CCC(=O)N1	2290.8	Standard non polar	33892256
(2S)-3-(4H-Imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid	OC(=O)C(CC1C=NC=N1)NC(=O)C1CCC(=O)N1	2752.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(2S)-3-(4H-Imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1C=NC=N1)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C	2740.3	Semi standard non polar	33892256
(2S)-3-(4H-Imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1C=NC=N1)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C	2463.7	Standard non polar	33892256
(2S)-3-(4H-Imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1C=NC=N1)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C	4655.2	Standard polar	33892256
(2S)-3-(4H-Imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1C=NC=N1)NC(=O)C1CCC(=O)N1[Si](C)(C)C	2661.0	Semi standard non polar	33892256
(2S)-3-(4H-Imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1C=NC=N1)NC(=O)C1CCC(=O)N1[Si](C)(C)C	2446.2	Standard non polar	33892256
(2S)-3-(4H-Imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1C=NC=N1)NC(=O)C1CCC(=O)N1[Si](C)(C)C	4483.9	Standard polar	33892256
(2S)-3-(4H-Imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid,2TMS,isomer #3	C[Si](C)(C)N1C(=O)CCC1C(=O)N(C(CC1C=NC=N1)C(=O)O)[Si](C)(C)C	2638.6	Semi standard non polar	33892256
(2S)-3-(4H-Imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid,2TMS,isomer #3	C[Si](C)(C)N1C(=O)CCC1C(=O)N(C(CC1C=NC=N1)C(=O)O)[Si](C)(C)C	2492.1	Standard non polar	33892256
(2S)-3-(4H-Imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid,2TMS,isomer #3	C[Si](C)(C)N1C(=O)CCC1C(=O)N(C(CC1C=NC=N1)C(=O)O)[Si](C)(C)C	4503.3	Standard polar	33892256
(2S)-3-(4H-Imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1C=NC=N1)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	2624.7	Semi standard non polar	33892256
(2S)-3-(4H-Imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1C=NC=N1)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	2511.5	Standard non polar	33892256
(2S)-3-(4H-Imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1C=NC=N1)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	4322.5	Standard polar	33892256
(2S)-3-(4H-Imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1C=NC=N1)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C(C)(C)C	3168.2	Semi standard non polar	33892256
(2S)-3-(4H-Imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1C=NC=N1)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C(C)(C)C	2895.0	Standard non polar	33892256
(2S)-3-(4H-Imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1C=NC=N1)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C(C)(C)C	4770.8	Standard polar	33892256
(2S)-3-(4H-Imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1C=NC=N1)NC(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C	3135.8	Semi standard non polar	33892256
(2S)-3-(4H-Imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1C=NC=N1)NC(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C	2889.8	Standard non polar	33892256
(2S)-3-(4H-Imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1C=NC=N1)NC(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C	4645.8	Standard polar	33892256
(2S)-3-(4H-Imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(=O)CCC1C(=O)N(C(CC1C=NC=N1)C(=O)O)[Si](C)(C)C(C)(C)C	3097.6	Semi standard non polar	33892256
(2S)-3-(4H-Imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(=O)CCC1C(=O)N(C(CC1C=NC=N1)C(=O)O)[Si](C)(C)C(C)(C)C	2915.2	Standard non polar	33892256
(2S)-3-(4H-Imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(=O)CCC1C(=O)N(C(CC1C=NC=N1)C(=O)O)[Si](C)(C)C(C)(C)C	4647.2	Standard polar	33892256
(2S)-3-(4H-Imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1C=NC=N1)N(C(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3234.4	Semi standard non polar	33892256
(2S)-3-(4H-Imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1C=NC=N1)N(C(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3125.9	Standard non polar	33892256
(2S)-3-(4H-Imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1C=NC=N1)N(C(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4494.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-3-(4H-Imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9210000000-dc91629320d03d429271	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-3-(4H-Imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-3-(4H-Imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-3-(4H-Imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-3-(4H-Imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-3-(4H-Imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-3-(4H-Imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-3-(4H-Imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	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	¹³C NMR Spectrum (1D, 1000 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, 200 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	¹H NMR Spectrum (1D, 300 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	¹³C NMR Spectrum (1D, 400 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, 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	¹³C NMR Spectrum (1D, 600 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	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	¹³C NMR Spectrum (1D, 800 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, 900 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

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

10790158

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 (2S)-3-(4H-Imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid (HMDB0256374)

MOL for HMDB0256374 ((2S)-3-(4H-Imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid)

3D MOL for HMDB0256374 ((2S)-3-(4H-Imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid)

3D SDF for HMDB0256374 ((2S)-3-(4H-Imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid)

3D-SDF for HMDB0256374 ((2S)-3-(4H-Imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid)

PDB for HMDB0256374 ((2S)-3-(4H-Imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid)

3D PDB for HMDB0256374 ((2S)-3-(4H-Imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid)

SMILES for HMDB0256374 ((2S)-3-(4H-Imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid)

INCHI for HMDB0256374 ((2S)-3-(4H-Imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid)

Structure for HMDB0256374 ((2S)-3-(4H-Imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid)

3D Structure for HMDB0256374 ((2S)-3-(4H-Imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

NMR Spectra