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 18:58:49 UTC

Update Date

2021-09-26 23:14:28 UTC

HMDB ID

HMDB0257877

Secondary Accession Numbers

None

Metabolite Identification

Common Name

[(2S,3R)-2-Amino-3-hydroxybutanoyl] (2S)-pyrrolidine-2-carboxylate

Description

[(2S,3R)-2-Amino-3-hydroxybutanoyl] (2S)-pyrrolidine-2-carboxylate belongs to the class of organic compounds known as proline and derivatives. Proline and derivatives are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on [(2S,3R)-2-Amino-3-hydroxybutanoyl] (2S)-pyrrolidine-2-carboxylate. This compound has been identified in human blood as reported by (PMID: 31557052 ). [(2s,3r)-2-amino-3-hydroxybutanoyl] (2s)-pyrrolidine-2-carboxylate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically [(2S,3R)-2-Amino-3-hydroxybutanoyl] (2S)-pyrrolidine-2-carboxylate 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

HMDB0257877
     RDKit          3D
[(2S,3R)-2-Amino-3-hydroxybutanoyl] (2S)-pyrrolidine-2-carboxylate
 31 31  0  0  0  0  0  0  0  0999 V2000
   -4.6709   -0.0119    0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3638   -0.5816   -0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6534   -1.0165    0.8956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5840    0.4996   -0.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3987    1.5850    0.0304 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2453   -0.0212   -1.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1813   -0.9723   -2.1274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0587    0.4792   -0.8074 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1934   -0.0072   -1.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2469   -0.9516   -1.9819 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4647    0.5244   -0.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5769    0.3229    0.8638 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010   -0.1758    1.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0560   -1.1119   -0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5450   -0.2291   -1.2336 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5830    0.2754    1.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4473   -0.7994    0.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9847    0.8451   -0.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5950   -1.3828   -0.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168   -1.9009    1.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1760    0.8210   -1.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5026    2.0623   -0.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1546    2.3049   -0.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5531    1.6114   -0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372    1.2899    1.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8550   -0.4467    1.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1854   -0.7071    1.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6854    0.6841    0.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3480   -1.9272    0.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0742   -1.4468   -0.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2937    0.3846   -1.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 11  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
 11 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 13 28  1  0
 14 29  1  0
 14 30  1  0
 15 31  1  0
M  END

  Mrv1652309112120592D          

 15 15  0  0  0  0            999 V2000
    2.4489   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1634   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8779   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923   -2.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3068   -3.3644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213   -2.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7357   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4894   -3.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0414   -3.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6289   -4.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8220   -4.1848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8779   -4.1894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1634   -2.1269    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  1  0  0  0  0
  4  5  2  0  0  0  0
  4  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
  9 13  1  0  0  0  0
  3 14  1  0  0  0  0
  2 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257877

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(O)C(N)C(=O)OC(=O)C1CCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C9H16N2O4/c1-5(12)7(10)9(14)15-8(13)6-3-2-4-11-6/h5-7,11-12H,2-4,10H2,1H3

> <INCHI_KEY>
SZSONRAGYKEUGH-UHFFFAOYSA-N

> <FORMULA>
C9H16N2O4

> <MOLECULAR_WEIGHT>
216.237

> <EXACT_MASS>
216.111007003

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
21.412878574530602

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-hydroxybutanoyl pyrrolidine-2-carboxylate

> <ALOGPS_LOGP>
-0.97

> <JCHEM_LOGP>
-1.1720156553333339

> <ALOGPS_LOGS>
-0.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.667963527427574

> <JCHEM_PKA_STRONGEST_BASIC>
7.575218042152239

> <JCHEM_POLAR_SURFACE_AREA>
101.65

> <JCHEM_REFRACTIVITY>
51.3187

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.80e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-hydroxybutanoyl pyrrolidine-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257877
     RDKit          3D
[(2S,3R)-2-Amino-3-hydroxybutanoyl] (2S)-pyrrolidine-2-carboxylate
 31 31  0  0  0  0  0  0  0  0999 V2000
   -4.6709   -0.0119    0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3638   -0.5816   -0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6534   -1.0165    0.8956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5840    0.4996   -0.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3987    1.5850    0.0304 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2453   -0.0212   -1.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1813   -0.9723   -2.1274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0587    0.4792   -0.8074 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1934   -0.0072   -1.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2469   -0.9516   -1.9819 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4647    0.5244   -0.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5769    0.3229    0.8638 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010   -0.1758    1.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0560   -1.1119   -0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5450   -0.2291   -1.2336 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5830    0.2754    1.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4473   -0.7994    0.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9847    0.8451   -0.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5950   -1.3828   -0.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168   -1.9009    1.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1760    0.8210   -1.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5026    2.0623   -0.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1546    2.3049   -0.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5531    1.6114   -0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372    1.2899    1.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8550   -0.4467    1.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1854   -0.7071    1.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6854    0.6841    0.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3480   -1.9272    0.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0742   -1.4468   -0.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2937    0.3846   -1.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 11  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
 11 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 13 28  1  0
 14 29  1  0
 14 30  1  0
 15 31  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       4.571  -6.280   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.905  -5.510   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.239  -6.280   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.572  -5.510   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       8.572  -3.970   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       9.906  -6.280   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      11.240  -5.510   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      11.240  -3.970   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      12.573  -6.280   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.980  -5.654   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.011  -6.798   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.241  -8.132   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      12.734  -7.812   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       7.239  -7.820   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0       5.905  -3.970   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   15                                                  
CONECT    3    2    4   14                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    9                                                       
CONECT   14    3                                                            
CONECT   15    2                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0257877
HETATM    1  C1  UNL     1      -4.671  -0.012   0.305  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.364  -0.582  -0.207  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.653  -1.016   0.896  1.00  0.00           O  
HETATM    4  C3  UNL     1      -2.584   0.500  -0.922  1.00  0.00           C  
HETATM    5  N1  UNL     1      -2.399   1.585   0.030  1.00  0.00           N  
HETATM    6  C4  UNL     1      -1.245  -0.021  -1.304  1.00  0.00           C  
HETATM    7  O2  UNL     1      -1.181  -0.972  -2.127  1.00  0.00           O  
HETATM    8  O3  UNL     1      -0.059   0.479  -0.807  1.00  0.00           O  
HETATM    9  C5  UNL     1       1.193  -0.007  -1.164  1.00  0.00           C  
HETATM   10  O4  UNL     1       1.247  -0.952  -1.982  1.00  0.00           O  
HETATM   11  C6  UNL     1       2.465   0.524  -0.636  1.00  0.00           C  
HETATM   12  C7  UNL     1       2.577   0.323   0.864  1.00  0.00           C  
HETATM   13  C8  UNL     1       4.001  -0.176   1.004  1.00  0.00           C  
HETATM   14  C9  UNL     1       4.056  -1.112  -0.211  1.00  0.00           C  
HETATM   15  N2  UNL     1       3.545  -0.229  -1.234  1.00  0.00           N  
HETATM   16  H1  UNL     1      -4.583   0.275   1.358  1.00  0.00           H  
HETATM   17  H2  UNL     1      -5.447  -0.799   0.228  1.00  0.00           H  
HETATM   18  H3  UNL     1      -4.985   0.845  -0.330  1.00  0.00           H  
HETATM   19  H4  UNL     1      -3.595  -1.383  -0.935  1.00  0.00           H  
HETATM   20  H5  UNL     1      -2.917  -1.901   1.215  1.00  0.00           H  
HETATM   21  H6  UNL     1      -3.176   0.821  -1.801  1.00  0.00           H  
HETATM   22  H7  UNL     1      -1.503   2.062  -0.259  1.00  0.00           H  
HETATM   23  H8  UNL     1      -3.155   2.305  -0.066  1.00  0.00           H  
HETATM   24  H9  UNL     1       2.553   1.611  -0.887  1.00  0.00           H  
HETATM   25  H10 UNL     1       2.437   1.290   1.378  1.00  0.00           H  
HETATM   26  H11 UNL     1       1.855  -0.447   1.219  1.00  0.00           H  
HETATM   27  H12 UNL     1       4.185  -0.707   1.939  1.00  0.00           H  
HETATM   28  H13 UNL     1       4.685   0.684   0.838  1.00  0.00           H  
HETATM   29  H14 UNL     1       3.348  -1.927   0.012  1.00  0.00           H  
HETATM   30  H15 UNL     1       5.074  -1.447  -0.417  1.00  0.00           H  
HETATM   31  H16 UNL     1       4.294   0.385  -1.597  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    4   19
CONECT    3   20
CONECT    4    5    6   21
CONECT    5   22   23
CONECT    6    7    7    8
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   15   24
CONECT   12   13   25   26
CONECT   13   14   27   28
CONECT   14   15   29   30
CONECT   15   31
END

HMDB0257877
     RDKit          3D
[(2S,3R)-2-Amino-3-hydroxybutanoyl] (2S)-pyrrolidine-2-carboxylate
 31 31  0  0  0  0  0  0  0  0999 V2000
   -4.6709   -0.0119    0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3638   -0.5816   -0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6534   -1.0165    0.8956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5840    0.4996   -0.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3987    1.5850    0.0304 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2453   -0.0212   -1.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1813   -0.9723   -2.1274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0587    0.4792   -0.8074 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1934   -0.0072   -1.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2469   -0.9516   -1.9819 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4647    0.5244   -0.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5769    0.3229    0.8638 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010   -0.1758    1.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0560   -1.1119   -0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5450   -0.2291   -1.2336 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5830    0.2754    1.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4473   -0.7994    0.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9847    0.8451   -0.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5950   -1.3828   -0.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168   -1.9009    1.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1760    0.8210   -1.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5026    2.0623   -0.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1546    2.3049   -0.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5531    1.6114   -0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372    1.2899    1.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8550   -0.4467    1.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1854   -0.7071    1.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6854    0.6841    0.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3480   -1.9272    0.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0742   -1.4468   -0.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2937    0.3846   -1.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 11  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
 11 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 13 28  1  0
 14 29  1  0
 14 30  1  0
 15 31  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
[(2S,3R)-2-Amino-3-hydroxybutanoyl] (2S)-pyrrolidine-2-carboxylic acid	Generator
2-Amino-3-hydroxybutanoyl pyrrolidine-2-carboxylic acid	HMDB

Chemical Formula

C₉H₁₆N₂O₄

Average Molecular Weight

216.237

Monoisotopic Molecular Weight

216.111007003

IUPAC Name

2-amino-3-hydroxybutanoyl pyrrolidine-2-carboxylate

Traditional Name

2-amino-3-hydroxybutanoyl pyrrolidine-2-carboxylate

CAS Registry Number

Not Available

SMILES

CC(O)C(N)C(=O)OC(=O)C1CCCN1

InChI Identifier

InChI=1S/C9H16N2O4/c1-5(12)7(10)9(14)15-8(13)6-3-2-4-11-6/h5-7,11-12H,2-4,10H2,1H3

InChI Key

SZSONRAGYKEUGH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as proline and derivatives. Proline and derivatives are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Proline and derivatives

Alternative Parents

Substituents

Proline or derivatives
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine carboxylic acid
Beta-hydroxy acid
Hydroxy acid
Dicarboxylic acid or derivatives
Pyrrolidine
Carboxylic acid anhydride
Secondary alcohol
Azacycle
Organoheterocyclic compound
Secondary amine
Secondary aliphatic amine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
Alcohol
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	-0.97	ALOGPS
logP	-1.2	ChemAxon
logS	-0.5	ALOGPS
pKa (Strongest Acidic)	14.67	ChemAxon
pKa (Strongest Basic)	7.58	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	101.65 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	51.32 m³·mol⁻¹	ChemAxon
Polarizability	21.41 Å³	ChemAxon
Number of Rings	1	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]+	140.533	30932474
DeepCCS	[M-H]-	138.175	30932474
DeepCCS	[M-2H]-	172.932	30932474
DeepCCS	[M+Na]+	147.663	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
[(2S,3R)-2-Amino-3-hydroxybutanoyl] (2S)-pyrrolidine-2-carboxylate	CC(O)C(N)C(=O)OC(=O)C1CCCN1	2634.3	Standard polar	33892256
[(2S,3R)-2-Amino-3-hydroxybutanoyl] (2S)-pyrrolidine-2-carboxylate	CC(O)C(N)C(=O)OC(=O)C1CCCN1	1733.0	Standard non polar	33892256
[(2S,3R)-2-Amino-3-hydroxybutanoyl] (2S)-pyrrolidine-2-carboxylate	CC(O)C(N)C(=O)OC(=O)C1CCCN1	1803.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
[(2S,3R)-2-Amino-3-hydroxybutanoyl] (2S)-pyrrolidine-2-carboxylate,2TMS,isomer #1	CC(O[Si](C)(C)C)C(N[Si](C)(C)C)C(=O)OC(=O)C1CCCN1	1895.3	Semi standard non polar	33892256
[(2S,3R)-2-Amino-3-hydroxybutanoyl] (2S)-pyrrolidine-2-carboxylate,2TMS,isomer #1	CC(O[Si](C)(C)C)C(N[Si](C)(C)C)C(=O)OC(=O)C1CCCN1	1990.6	Standard non polar	33892256
[(2S,3R)-2-Amino-3-hydroxybutanoyl] (2S)-pyrrolidine-2-carboxylate,2TMS,isomer #1	CC(O[Si](C)(C)C)C(N[Si](C)(C)C)C(=O)OC(=O)C1CCCN1	2801.6	Standard polar	33892256
[(2S,3R)-2-Amino-3-hydroxybutanoyl] (2S)-pyrrolidine-2-carboxylate,2TMS,isomer #2	CC(O[Si](C)(C)C)C(N)C(=O)OC(=O)C1CCCN1[Si](C)(C)C	1894.3	Semi standard non polar	33892256
[(2S,3R)-2-Amino-3-hydroxybutanoyl] (2S)-pyrrolidine-2-carboxylate,2TMS,isomer #2	CC(O[Si](C)(C)C)C(N)C(=O)OC(=O)C1CCCN1[Si](C)(C)C	1999.5	Standard non polar	33892256
[(2S,3R)-2-Amino-3-hydroxybutanoyl] (2S)-pyrrolidine-2-carboxylate,2TMS,isomer #2	CC(O[Si](C)(C)C)C(N)C(=O)OC(=O)C1CCCN1[Si](C)(C)C	2884.1	Standard polar	33892256
[(2S,3R)-2-Amino-3-hydroxybutanoyl] (2S)-pyrrolidine-2-carboxylate,2TMS,isomer #3	CC(O)C(C(=O)OC(=O)C1CCCN1)N([Si](C)(C)C)[Si](C)(C)C	1987.3	Semi standard non polar	33892256
[(2S,3R)-2-Amino-3-hydroxybutanoyl] (2S)-pyrrolidine-2-carboxylate,2TMS,isomer #3	CC(O)C(C(=O)OC(=O)C1CCCN1)N([Si](C)(C)C)[Si](C)(C)C	2009.9	Standard non polar	33892256
[(2S,3R)-2-Amino-3-hydroxybutanoyl] (2S)-pyrrolidine-2-carboxylate,2TMS,isomer #3	CC(O)C(C(=O)OC(=O)C1CCCN1)N([Si](C)(C)C)[Si](C)(C)C	2959.0	Standard polar	33892256
[(2S,3R)-2-Amino-3-hydroxybutanoyl] (2S)-pyrrolidine-2-carboxylate,2TMS,isomer #4	CC(O)C(N[Si](C)(C)C)C(=O)OC(=O)C1CCCN1[Si](C)(C)C	1917.0	Semi standard non polar	33892256
[(2S,3R)-2-Amino-3-hydroxybutanoyl] (2S)-pyrrolidine-2-carboxylate,2TMS,isomer #4	CC(O)C(N[Si](C)(C)C)C(=O)OC(=O)C1CCCN1[Si](C)(C)C	1955.2	Standard non polar	33892256
[(2S,3R)-2-Amino-3-hydroxybutanoyl] (2S)-pyrrolidine-2-carboxylate,2TMS,isomer #4	CC(O)C(N[Si](C)(C)C)C(=O)OC(=O)C1CCCN1[Si](C)(C)C	2676.5	Standard polar	33892256
[(2S,3R)-2-Amino-3-hydroxybutanoyl] (2S)-pyrrolidine-2-carboxylate,3TMS,isomer #1	CC(O[Si](C)(C)C)C(C(=O)OC(=O)C1CCCN1)N([Si](C)(C)C)[Si](C)(C)C	2081.9	Semi standard non polar	33892256
[(2S,3R)-2-Amino-3-hydroxybutanoyl] (2S)-pyrrolidine-2-carboxylate,3TMS,isomer #1	CC(O[Si](C)(C)C)C(C(=O)OC(=O)C1CCCN1)N([Si](C)(C)C)[Si](C)(C)C	2095.3	Standard non polar	33892256
[(2S,3R)-2-Amino-3-hydroxybutanoyl] (2S)-pyrrolidine-2-carboxylate,3TMS,isomer #1	CC(O[Si](C)(C)C)C(C(=O)OC(=O)C1CCCN1)N([Si](C)(C)C)[Si](C)(C)C	2617.9	Standard polar	33892256
[(2S,3R)-2-Amino-3-hydroxybutanoyl] (2S)-pyrrolidine-2-carboxylate,3TMS,isomer #2	CC(O[Si](C)(C)C)C(N[Si](C)(C)C)C(=O)OC(=O)C1CCCN1[Si](C)(C)C	2008.1	Semi standard non polar	33892256
[(2S,3R)-2-Amino-3-hydroxybutanoyl] (2S)-pyrrolidine-2-carboxylate,3TMS,isomer #2	CC(O[Si](C)(C)C)C(N[Si](C)(C)C)C(=O)OC(=O)C1CCCN1[Si](C)(C)C	2054.2	Standard non polar	33892256
[(2S,3R)-2-Amino-3-hydroxybutanoyl] (2S)-pyrrolidine-2-carboxylate,3TMS,isomer #2	CC(O[Si](C)(C)C)C(N[Si](C)(C)C)C(=O)OC(=O)C1CCCN1[Si](C)(C)C	2425.9	Standard polar	33892256
[(2S,3R)-2-Amino-3-hydroxybutanoyl] (2S)-pyrrolidine-2-carboxylate,3TMS,isomer #3	CC(O)C(C(=O)OC(=O)C1CCCN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2073.8	Semi standard non polar	33892256
[(2S,3R)-2-Amino-3-hydroxybutanoyl] (2S)-pyrrolidine-2-carboxylate,3TMS,isomer #3	CC(O)C(C(=O)OC(=O)C1CCCN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2093.8	Standard non polar	33892256
[(2S,3R)-2-Amino-3-hydroxybutanoyl] (2S)-pyrrolidine-2-carboxylate,3TMS,isomer #3	CC(O)C(C(=O)OC(=O)C1CCCN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2551.6	Standard polar	33892256
[(2S,3R)-2-Amino-3-hydroxybutanoyl] (2S)-pyrrolidine-2-carboxylate,4TMS,isomer #1	CC(O[Si](C)(C)C)C(C(=O)OC(=O)C1CCCN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2197.2	Semi standard non polar	33892256
[(2S,3R)-2-Amino-3-hydroxybutanoyl] (2S)-pyrrolidine-2-carboxylate,4TMS,isomer #1	CC(O[Si](C)(C)C)C(C(=O)OC(=O)C1CCCN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2167.4	Standard non polar	33892256
[(2S,3R)-2-Amino-3-hydroxybutanoyl] (2S)-pyrrolidine-2-carboxylate,4TMS,isomer #1	CC(O[Si](C)(C)C)C(C(=O)OC(=O)C1CCCN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2363.9	Standard polar	33892256
[(2S,3R)-2-Amino-3-hydroxybutanoyl] (2S)-pyrrolidine-2-carboxylate,2TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)C(=O)OC(=O)C1CCCN1	2305.2	Semi standard non polar	33892256
[(2S,3R)-2-Amino-3-hydroxybutanoyl] (2S)-pyrrolidine-2-carboxylate,2TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)C(=O)OC(=O)C1CCCN1	2341.8	Standard non polar	33892256
[(2S,3R)-2-Amino-3-hydroxybutanoyl] (2S)-pyrrolidine-2-carboxylate,2TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)C(=O)OC(=O)C1CCCN1	2873.6	Standard polar	33892256
[(2S,3R)-2-Amino-3-hydroxybutanoyl] (2S)-pyrrolidine-2-carboxylate,2TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)C(N)C(=O)OC(=O)C1CCCN1[Si](C)(C)C(C)(C)C	2335.3	Semi standard non polar	33892256
[(2S,3R)-2-Amino-3-hydroxybutanoyl] (2S)-pyrrolidine-2-carboxylate,2TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)C(N)C(=O)OC(=O)C1CCCN1[Si](C)(C)C(C)(C)C	2404.8	Standard non polar	33892256
[(2S,3R)-2-Amino-3-hydroxybutanoyl] (2S)-pyrrolidine-2-carboxylate,2TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)C(N)C(=O)OC(=O)C1CCCN1[Si](C)(C)C(C)(C)C	2999.4	Standard polar	33892256
[(2S,3R)-2-Amino-3-hydroxybutanoyl] (2S)-pyrrolidine-2-carboxylate,2TBDMS,isomer #3	CC(O)C(C(=O)OC(=O)C1CCCN1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2384.6	Semi standard non polar	33892256
[(2S,3R)-2-Amino-3-hydroxybutanoyl] (2S)-pyrrolidine-2-carboxylate,2TBDMS,isomer #3	CC(O)C(C(=O)OC(=O)C1CCCN1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2379.5	Standard non polar	33892256
[(2S,3R)-2-Amino-3-hydroxybutanoyl] (2S)-pyrrolidine-2-carboxylate,2TBDMS,isomer #3	CC(O)C(C(=O)OC(=O)C1CCCN1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2968.5	Standard polar	33892256
[(2S,3R)-2-Amino-3-hydroxybutanoyl] (2S)-pyrrolidine-2-carboxylate,2TBDMS,isomer #4	CC(O)C(N[Si](C)(C)C(C)(C)C)C(=O)OC(=O)C1CCCN1[Si](C)(C)C(C)(C)C	2353.1	Semi standard non polar	33892256
[(2S,3R)-2-Amino-3-hydroxybutanoyl] (2S)-pyrrolidine-2-carboxylate,2TBDMS,isomer #4	CC(O)C(N[Si](C)(C)C(C)(C)C)C(=O)OC(=O)C1CCCN1[Si](C)(C)C(C)(C)C	2323.0	Standard non polar	33892256
[(2S,3R)-2-Amino-3-hydroxybutanoyl] (2S)-pyrrolidine-2-carboxylate,2TBDMS,isomer #4	CC(O)C(N[Si](C)(C)C(C)(C)C)C(=O)OC(=O)C1CCCN1[Si](C)(C)C(C)(C)C	2847.5	Standard polar	33892256
[(2S,3R)-2-Amino-3-hydroxybutanoyl] (2S)-pyrrolidine-2-carboxylate,3TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)OC(=O)C1CCCN1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2684.9	Semi standard non polar	33892256
[(2S,3R)-2-Amino-3-hydroxybutanoyl] (2S)-pyrrolidine-2-carboxylate,3TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)OC(=O)C1CCCN1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2638.9	Standard non polar	33892256
[(2S,3R)-2-Amino-3-hydroxybutanoyl] (2S)-pyrrolidine-2-carboxylate,3TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)OC(=O)C1CCCN1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2825.5	Standard polar	33892256
[(2S,3R)-2-Amino-3-hydroxybutanoyl] (2S)-pyrrolidine-2-carboxylate,3TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)C(=O)OC(=O)C1CCCN1[Si](C)(C)C(C)(C)C	2627.2	Semi standard non polar	33892256
[(2S,3R)-2-Amino-3-hydroxybutanoyl] (2S)-pyrrolidine-2-carboxylate,3TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)C(=O)OC(=O)C1CCCN1[Si](C)(C)C(C)(C)C	2583.4	Standard non polar	33892256
[(2S,3R)-2-Amino-3-hydroxybutanoyl] (2S)-pyrrolidine-2-carboxylate,3TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)C(=O)OC(=O)C1CCCN1[Si](C)(C)C(C)(C)C	2763.3	Standard polar	33892256
[(2S,3R)-2-Amino-3-hydroxybutanoyl] (2S)-pyrrolidine-2-carboxylate,3TBDMS,isomer #3	CC(O)C(C(=O)OC(=O)C1CCCN1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2725.1	Semi standard non polar	33892256
[(2S,3R)-2-Amino-3-hydroxybutanoyl] (2S)-pyrrolidine-2-carboxylate,3TBDMS,isomer #3	CC(O)C(C(=O)OC(=O)C1CCCN1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2648.3	Standard non polar	33892256
[(2S,3R)-2-Amino-3-hydroxybutanoyl] (2S)-pyrrolidine-2-carboxylate,3TBDMS,isomer #3	CC(O)C(C(=O)OC(=O)C1CCCN1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2823.6	Standard polar	33892256
[(2S,3R)-2-Amino-3-hydroxybutanoyl] (2S)-pyrrolidine-2-carboxylate,4TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)OC(=O)C1CCCN1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3019.8	Semi standard non polar	33892256
[(2S,3R)-2-Amino-3-hydroxybutanoyl] (2S)-pyrrolidine-2-carboxylate,4TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)OC(=O)C1CCCN1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2863.2	Standard non polar	33892256
[(2S,3R)-2-Amino-3-hydroxybutanoyl] (2S)-pyrrolidine-2-carboxylate,4TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)OC(=O)C1CCCN1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2745.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - [(2S,3R)-2-Amino-3-hydroxybutanoyl] (2S)-pyrrolidine-2-carboxylate GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-9000000000-01ae962f355ef8b3f690	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2S,3R)-2-Amino-3-hydroxybutanoyl] (2S)-pyrrolidine-2-carboxylate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2S,3R)-2-Amino-3-hydroxybutanoyl] (2S)-pyrrolidine-2-carboxylate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2S,3R)-2-Amino-3-hydroxybutanoyl] (2S)-pyrrolidine-2-carboxylate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2S,3R)-2-Amino-3-hydroxybutanoyl] (2S)-pyrrolidine-2-carboxylate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2S,3R)-2-Amino-3-hydroxybutanoyl] (2S)-pyrrolidine-2-carboxylate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2S,3R)-2-Amino-3-hydroxybutanoyl] (2S)-pyrrolidine-2-carboxylate GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2S,3R)-2-Amino-3-hydroxybutanoyl] (2S)-pyrrolidine-2-carboxylate GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76119184

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,3R)-2-Amino-3-hydroxybutanoyl] (2S)-pyrrolidine-2-carboxylate (HMDB0257877)

MOL for HMDB0257877 ([(2S,3R)-2-Amino-3-hydroxybutanoyl] (2S)-pyrrolidine-2-carboxylate)

3D MOL for HMDB0257877 ([(2S,3R)-2-Amino-3-hydroxybutanoyl] (2S)-pyrrolidine-2-carboxylate)

3D SDF for HMDB0257877 ([(2S,3R)-2-Amino-3-hydroxybutanoyl] (2S)-pyrrolidine-2-carboxylate)

3D-SDF for HMDB0257877 ([(2S,3R)-2-Amino-3-hydroxybutanoyl] (2S)-pyrrolidine-2-carboxylate)

PDB for HMDB0257877 ([(2S,3R)-2-Amino-3-hydroxybutanoyl] (2S)-pyrrolidine-2-carboxylate)

3D PDB for HMDB0257877 ([(2S,3R)-2-Amino-3-hydroxybutanoyl] (2S)-pyrrolidine-2-carboxylate)

SMILES for HMDB0257877 ([(2S,3R)-2-Amino-3-hydroxybutanoyl] (2S)-pyrrolidine-2-carboxylate)

INCHI for HMDB0257877 ([(2S,3R)-2-Amino-3-hydroxybutanoyl] (2S)-pyrrolidine-2-carboxylate)

Structure for HMDB0257877 ([(2S,3R)-2-Amino-3-hydroxybutanoyl] (2S)-pyrrolidine-2-carboxylate)

3D Structure for HMDB0257877 ([(2S,3R)-2-Amino-3-hydroxybutanoyl] (2S)-pyrrolidine-2-carboxylate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra