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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2006-05-22 14:17:48 UTC

Update Date

2022-09-22 18:34:16 UTC

HMDB ID

HMDB0002335

Secondary Accession Numbers

HMDB02335

Metabolite Identification

Common Name

Aspartyl-L-proline

Description

Aspartyl-L-proline 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. Aspartyl-L-proline has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make aspartyl-L-proline a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Aspartyl-L-proline.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0002335
     RDKit          3D
Aspartyl-L-proline
 30 30  0  0  0  0  0  0  0  0999 V2000
    2.6182   -1.7002    1.0722 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5084   -0.7296    0.9797 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2120    0.5678    0.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.3699   -0.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8675   -0.7249   -1.2642 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6072    1.4193   -1.2357 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5111   -1.1781    0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8049   -2.2107   -0.6799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7472   -0.5709   -0.2189 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321   -1.0287   -1.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0936    0.2881   -1.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0752    1.2897   -0.7607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3853    0.5555    0.3974 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4446    0.1136    1.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6659   -1.1055    1.5579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2004    1.0345    2.0698 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2224   -2.5647    1.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193   -1.2486    1.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0930   -0.5693    1.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0152    0.6847    1.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5807    1.4527    0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5845    1.3685   -1.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2830   -1.7267   -1.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6414   -1.4325   -0.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0882    0.2418   -2.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2805    0.5123   -2.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5335    2.2195   -1.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1276    1.5274   -0.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7435    1.2676    0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8085    1.8774    2.4888 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  2  0
  4  6  1  0
  2  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13  9  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  1
  3 20  1  0
  3 21  1  0
  6 22  1  0
 10 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
 12 27  1  0
 12 28  1  0
 13 29  1  1
 16 30  1  0
M  END


  Mrv0541 02231219292D          

 16 16  0  0  1  0            999 V2000
   27.6563  -15.3419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0070  -13.3223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5655  -14.6814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5128  -17.4044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7983  -16.1669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9418  -14.1043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5128  -14.9294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.6093  -13.6194    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.3544  -12.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5293  -12.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2744  -13.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9418  -14.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2274  -15.3419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   28.3939  -13.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2274  -16.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5128  -16.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4 16  1  0  0  0  0
  5 16  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
 13  7  1  6  0  0  0
  8  9  1  0  0  0  0
  8 14  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0002335

> <DATABASE_NAME>
hmdb

> <SMILES>
N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N2O5/c10-5(4-7(12)13)8(14)11-3-1-2-6(11)9(15)16/h5-6H,1-4,10H2,(H,12,13)(H,15,16)/t5-,6-/m0/s1

> <INCHI_KEY>
UKGGPJNBONZZCM-WDSKDSINSA-N

> <FORMULA>
C9H14N2O5

> <MOLECULAR_WEIGHT>
230.2179

> <EXACT_MASS>
230.090271568

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
21.34772753198195

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-[(2S)-2-amino-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-3.30

> <JCHEM_LOGP>
-4.044969406461262

> <ALOGPS_LOGS>
-0.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.820681277258631

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1016266674010042

> <JCHEM_PKA_STRONGEST_BASIC>
8.519373304334216

> <JCHEM_POLAR_SURFACE_AREA>
120.92999999999998

> <JCHEM_REFRACTIVITY>
51.51920000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.21e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
asp-pro

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0002335
     RDKit          3D
Aspartyl-L-proline
 30 30  0  0  0  0  0  0  0  0999 V2000
    2.6182   -1.7002    1.0722 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5084   -0.7296    0.9797 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2120    0.5678    0.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.3699   -0.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8675   -0.7249   -1.2642 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6072    1.4193   -1.2357 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5111   -1.1781    0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8049   -2.2107   -0.6799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7472   -0.5709   -0.2189 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321   -1.0287   -1.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0936    0.2881   -1.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0752    1.2897   -0.7607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3853    0.5555    0.3974 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4446    0.1136    1.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6659   -1.1055    1.5579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2004    1.0345    2.0698 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2224   -2.5647    1.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193   -1.2486    1.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0930   -0.5693    1.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0152    0.6847    1.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5807    1.4527    0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5845    1.3685   -1.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2830   -1.7267   -1.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6414   -1.4325   -0.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0882    0.2418   -2.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2805    0.5123   -2.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5335    2.2195   -1.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1276    1.5274   -0.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7435    1.2676    0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8085    1.8774    2.4888 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  2  0
  4  6  1  0
  2  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13  9  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  1
  3 20  1  0
  3 21  1  0
  6 22  1  0
 10 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
 12 27  1  0
 12 28  1  0
 13 29  1  1
 16 30  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      51.625 -28.638   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      54.146 -24.868   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      53.322 -27.405   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      47.624 -32.488   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      46.290 -30.178   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      50.291 -26.328   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0      47.624 -27.868   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      51.537 -25.423   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      51.062 -23.958   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      49.521 -23.958   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      49.046 -25.423   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      50.291 -27.868   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      48.958 -28.638   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      53.002 -25.899   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      48.958 -30.178   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      47.624 -30.948   0.000  0.00  0.00           C+0
CONECT    1   12                                                            
CONECT    2   14                                                            
CONECT    3   14                                                            
CONECT    4   16                                                            
CONECT    5   16                                                            
CONECT    6    8   11   12                                                  
CONECT    7   13                                                            
CONECT    8    6    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11    6   10                                                       
CONECT   12    1    6   13                                                  
CONECT   13    7   12   15                                                  
CONECT   14    2    3    8                                                  
CONECT   15   13   16                                                       
CONECT   16    4    5   15                                                  
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0002335
HETATM    1  N1  UNL     1       2.618  -1.700   1.072  1.00  0.00           N  
HETATM    2  C1  UNL     1       1.508  -0.730   0.980  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.212   0.568   0.597  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.906   0.370  -0.682  1.00  0.00           C  
HETATM    5  O1  UNL     1       2.868  -0.725  -1.264  1.00  0.00           O  
HETATM    6  O2  UNL     1       3.607   1.419  -1.236  1.00  0.00           O  
HETATM    7  C4  UNL     1       0.511  -1.178   0.013  1.00  0.00           C  
HETATM    8  O3  UNL     1       0.805  -2.211  -0.680  1.00  0.00           O  
HETATM    9  N2  UNL     1      -0.747  -0.571  -0.219  1.00  0.00           N  
HETATM   10  C5  UNL     1      -1.732  -1.029  -1.214  1.00  0.00           C  
HETATM   11  C6  UNL     1      -2.094   0.288  -1.908  1.00  0.00           C  
HETATM   12  C7  UNL     1      -2.075   1.290  -0.761  1.00  0.00           C  
HETATM   13  C8  UNL     1      -1.385   0.555   0.397  1.00  0.00           C  
HETATM   14  C9  UNL     1      -2.445   0.114   1.366  1.00  0.00           C  
HETATM   15  O4  UNL     1      -2.666  -1.106   1.558  1.00  0.00           O  
HETATM   16  O5  UNL     1      -3.200   1.035   2.070  1.00  0.00           O  
HETATM   17  H1  UNL     1       2.222  -2.565   1.486  1.00  0.00           H  
HETATM   18  H2  UNL     1       3.319  -1.249   1.719  1.00  0.00           H  
HETATM   19  H3  UNL     1       1.093  -0.569   1.991  1.00  0.00           H  
HETATM   20  H4  UNL     1       3.015   0.685   1.369  1.00  0.00           H  
HETATM   21  H5  UNL     1       1.581   1.453   0.634  1.00  0.00           H  
HETATM   22  H6  UNL     1       4.584   1.368  -1.502  1.00  0.00           H  
HETATM   23  H7  UNL     1      -1.283  -1.727  -1.923  1.00  0.00           H  
HETATM   24  H8  UNL     1      -2.641  -1.432  -0.750  1.00  0.00           H  
HETATM   25  H9  UNL     1      -3.088   0.242  -2.373  1.00  0.00           H  
HETATM   26  H10 UNL     1      -1.280   0.512  -2.631  1.00  0.00           H  
HETATM   27  H11 UNL     1      -1.534   2.220  -1.026  1.00  0.00           H  
HETATM   28  H12 UNL     1      -3.128   1.527  -0.470  1.00  0.00           H  
HETATM   29  H13 UNL     1      -0.743   1.268   0.897  1.00  0.00           H  
HETATM   30  H14 UNL     1      -2.808   1.877   2.489  1.00  0.00           H  
CONECT    1    2   17   18
CONECT    2    3    7   19
CONECT    3    4   20   21
CONECT    4    5    5    6
CONECT    6   22
CONECT    7    8    8    9
CONECT    9   10   13
CONECT   10   11   23   24
CONECT   11   12   25   26
CONECT   12   13   27   28
CONECT   13   14   29
CONECT   14   15   15   16
CONECT   16   30
END

HMDB0002335
     RDKit          3D
Aspartyl-L-proline
 30 30  0  0  0  0  0  0  0  0999 V2000
    2.6182   -1.7002    1.0722 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5084   -0.7296    0.9797 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2120    0.5678    0.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.3699   -0.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8675   -0.7249   -1.2642 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6072    1.4193   -1.2357 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5111   -1.1781    0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8049   -2.2107   -0.6799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7472   -0.5709   -0.2189 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321   -1.0287   -1.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0936    0.2881   -1.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0752    1.2897   -0.7607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3853    0.5555    0.3974 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4446    0.1136    1.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6659   -1.1055    1.5579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2004    1.0345    2.0698 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2224   -2.5647    1.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193   -1.2486    1.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0930   -0.5693    1.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0152    0.6847    1.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5807    1.4527    0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5845    1.3685   -1.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2830   -1.7267   -1.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6414   -1.4325   -0.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0882    0.2418   -2.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2805    0.5123   -2.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5335    2.2195   -1.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1276    1.5274   -0.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7435    1.2676    0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8085    1.8774    2.4888 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  2  0
  4  6  1  0
  2  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13  9  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  1
  3 20  1  0
  3 21  1  0
  6 22  1  0
 10 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
 12 27  1  0
 12 28  1  0
 13 29  1  1
 16 30  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1-L-alpha-Aspartyl-L-proline	HMDB
Asp-pro	HMDB, MeSH
Aspartylproline	HMDB, MeSH
Aspartyl-proline	MeSH, HMDB
(2S)-1-[(2S)-2-Amino-3-carboxypropanoyl]pyrrolidine-2-carboxylate	Generator, HMDB

Chemical Formula

C₉H₁₄N₂O₅

Average Molecular Weight

230.2179

Monoisotopic Molecular Weight

230.090271568

IUPAC Name

(2S)-1-[(2S)-2-amino-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid

Traditional Name

asp-pro

CAS Registry Number

42155-95-3

SMILES

N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(O)=O

InChI Identifier

InChI=1S/C9H14N2O5/c10-5(4-7(12)13)8(14)11-3-1-2-6(11)9(15)16/h5-6H,1-4,10H2,(H,12,13)(H,15,16)/t5-,6-/m0/s1

InChI Key

UKGGPJNBONZZCM-WDSKDSINSA-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
N-acyl-alpha amino acid or derivatives
Proline or derivatives
N-acyl-l-alpha-amino acid
Alpha-amino acid amide
Alpha-amino acid or derivatives
N-acylpyrrolidine
Pyrrolidine carboxylic acid
Pyrrolidine carboxylic acid or derivatives
Heterocyclic fatty acid
Fatty acyl
Fatty acid
Dicarboxylic acid or derivatives
Tertiary carboxylic acid amide
Pyrrolidine
Amino acid
Amino acid or derivatives
Carboxamide group
Organoheterocyclic compound
Azacycle
Carboxylic acid
Hydrocarbon derivative
Organopnictogen compound
Primary aliphatic amine
Organic oxide
Organonitrogen compound
Organooxygen compound
Carbonyl group
Primary amine
Amine
Organic nitrogen compound
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0002335)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

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
Water Solubility	32.1 g/L	ALOGPS
logP	-3.3	ALOGPS
logP	-4	ChemAxon
logS	-0.86	ALOGPS
pKa (Strongest Acidic)	3.1	ChemAxon
pKa (Strongest Basic)	8.52	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	120.93 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	51.52 m³·mol⁻¹	ChemAxon
Polarizability	21.35 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
DarkChem	[M+H]+	154.406	31661259
DarkChem	[M-H]-	146.007	31661259
DeepCCS	[M+H]+	153.87	30932474
DeepCCS	[M-H]-	151.474	30932474
DeepCCS	[M-2H]-	184.435	30932474
DeepCCS	[M+Na]+	159.907	30932474
AllCCS	[M+H]+	149.5	32859911
AllCCS	[M+H-H2O]+	145.9	32859911
AllCCS	[M+NH4]+	152.8	32859911
AllCCS	[M+Na]+	153.8	32859911
AllCCS	[M-H]-	148.5	32859911
AllCCS	[M+Na-2H]-	148.7	32859911
AllCCS	[M+HCOO]-	149.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	1.61 minutes	32390414
Predicted by Siyang on May 30, 2022	9.3205 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	9.21 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	398.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	465.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	248.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	58.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	162.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	45.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	264.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	243.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	853.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	558.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	42.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	745.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	175.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	207.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	703.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	527.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	413.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Aspartyl-L-proline	N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(O)=O	3090.1	Standard polar	33892256
Aspartyl-L-proline	N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(O)=O	2101.3	Standard non polar	33892256
Aspartyl-L-proline	N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(O)=O	2245.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Aspartyl-L-proline,1TMS,isomer #1	C[Si](C)(C)OC(=O)C[C@H](N)C(=O)N1CCC[C@H]1C(=O)O	2119.8	Semi standard non polar	33892256
Aspartyl-L-proline,1TMS,isomer #2	C[Si](C)(C)OC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(=O)O	2090.4	Semi standard non polar	33892256
Aspartyl-L-proline,1TMS,isomer #3	C[Si](C)(C)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O	2135.5	Semi standard non polar	33892256
Aspartyl-L-proline,2TMS,isomer #1	C[Si](C)(C)OC(=O)C[C@H](N)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C	2143.8	Semi standard non polar	33892256
Aspartyl-L-proline,2TMS,isomer #2	C[Si](C)(C)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O	2149.3	Semi standard non polar	33892256
Aspartyl-L-proline,2TMS,isomer #3	C[Si](C)(C)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C	2137.9	Semi standard non polar	33892256
Aspartyl-L-proline,2TMS,isomer #4	C[Si](C)(C)N([C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O)[Si](C)(C)C	2254.7	Semi standard non polar	33892256
Aspartyl-L-proline,3TMS,isomer #1	C[Si](C)(C)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C	2175.8	Semi standard non polar	33892256
Aspartyl-L-proline,3TMS,isomer #1	C[Si](C)(C)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C	2216.7	Standard non polar	33892256
Aspartyl-L-proline,3TMS,isomer #1	C[Si](C)(C)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C	2752.6	Standard polar	33892256
Aspartyl-L-proline,3TMS,isomer #2	C[Si](C)(C)OC(=O)C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2275.3	Semi standard non polar	33892256
Aspartyl-L-proline,3TMS,isomer #2	C[Si](C)(C)OC(=O)C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2278.2	Standard non polar	33892256
Aspartyl-L-proline,3TMS,isomer #2	C[Si](C)(C)OC(=O)C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2915.8	Standard polar	33892256
Aspartyl-L-proline,3TMS,isomer #3	C[Si](C)(C)OC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2276.4	Semi standard non polar	33892256
Aspartyl-L-proline,3TMS,isomer #3	C[Si](C)(C)OC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2267.3	Standard non polar	33892256
Aspartyl-L-proline,3TMS,isomer #3	C[Si](C)(C)OC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2794.1	Standard polar	33892256
Aspartyl-L-proline,4TMS,isomer #1	C[Si](C)(C)OC(=O)C[C@@H](C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2322.4	Semi standard non polar	33892256
Aspartyl-L-proline,4TMS,isomer #1	C[Si](C)(C)OC(=O)C[C@@H](C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2313.1	Standard non polar	33892256
Aspartyl-L-proline,4TMS,isomer #1	C[Si](C)(C)OC(=O)C[C@@H](C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2547.2	Standard polar	33892256
Aspartyl-L-proline,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](N)C(=O)N1CCC[C@H]1C(=O)O	2372.1	Semi standard non polar	33892256
Aspartyl-L-proline,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(=O)O	2344.5	Semi standard non polar	33892256
Aspartyl-L-proline,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O	2386.4	Semi standard non polar	33892256
Aspartyl-L-proline,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](N)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C(C)(C)C	2589.7	Semi standard non polar	33892256
Aspartyl-L-proline,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O	2625.5	Semi standard non polar	33892256
Aspartyl-L-proline,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C(C)(C)C	2622.1	Semi standard non polar	33892256
Aspartyl-L-proline,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N([C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O)[Si](C)(C)C(C)(C)C	2705.3	Semi standard non polar	33892256
Aspartyl-L-proline,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C(C)(C)C	2846.3	Semi standard non polar	33892256
Aspartyl-L-proline,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C(C)(C)C	2774.3	Standard non polar	33892256
Aspartyl-L-proline,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C(C)(C)C	2987.4	Standard polar	33892256
Aspartyl-L-proline,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2965.8	Semi standard non polar	33892256
Aspartyl-L-proline,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2849.4	Standard non polar	33892256
Aspartyl-L-proline,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3065.9	Standard polar	33892256
Aspartyl-L-proline,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2954.7	Semi standard non polar	33892256
Aspartyl-L-proline,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2802.8	Standard non polar	33892256
Aspartyl-L-proline,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2993.8	Standard polar	33892256
Aspartyl-L-proline,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3190.2	Semi standard non polar	33892256
Aspartyl-L-proline,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3026.9	Standard non polar	33892256
Aspartyl-L-proline,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2916.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Aspartyl-L-proline GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9500000000-9caeb73ce9f38f3c0e5f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aspartyl-L-proline GC-MS (2 TMS) - 70eV, Positive	splash10-0006-9733000000-c7cf4714594c8864635a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aspartyl-L-proline GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aspartyl-L-proline GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-L-proline 10V, Positive-QTOF	splash10-03di-0490000000-d7a8ee3b27cd3829b1ce	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-L-proline 20V, Positive-QTOF	splash10-00dr-8930000000-c784b170a4b01b85409b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-L-proline 40V, Positive-QTOF	splash10-0006-9000000000-5899c84c68b9b4a184b8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-L-proline 10V, Negative-QTOF	splash10-004r-0890000000-c05dd15a35f79361d043	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-L-proline 20V, Negative-QTOF	splash10-03dr-1920000000-8dc85377345652e03591	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-L-proline 40V, Negative-QTOF	splash10-02mm-9700000000-af71a2413ee26a21f91c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-L-proline 10V, Negative-QTOF	splash10-01t9-0290000000-8399b2278e03980cd7be	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-L-proline 20V, Negative-QTOF	splash10-03di-4900000000-9219f3b2baed76ad2658	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-L-proline 40V, Negative-QTOF	splash10-03dj-9500000000-3e21d1bd2ddabf0ba316	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-L-proline 10V, Positive-QTOF	splash10-03yi-0590000000-75646cba97f3cb6bab04	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-L-proline 20V, Positive-QTOF	splash10-01ba-9510000000-f3f8d8100fbe07bf9399	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-L-proline 40V, Positive-QTOF	splash10-00di-9000000000-d5a1009e0014ea23a3be	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

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

FDB022967

KNApSAcK ID

Not Available

Chemspider ID

149163

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

6629

PubChem Compound

170612

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

Matsui S; Srivastava V P; Holt E M; Taylor E W; Stammer C H Synthesis and conformational analysis of L-aspartylproline and L-aspartyl-2,3-methanoproline propyl esters. International journal of peptide and protein research (1991), 37(4), 306-14.

Material Safety Data Sheet (MSDS)

Not Available

General References

Ye J, Dave UP, Grishin NV, Goldstein JL, Brown MS: Asparagine-proline sequence within membrane-spanning segment of SREBP triggers intramembrane cleavage by site-2 protease. Proc Natl Acad Sci U S A. 2000 May 9;97(10):5123-8. [PubMed:10805775 ]
(). Scriver's OMMBID. .

Showing metabocard for Aspartyl-L-proline (HMDB0002335)

MOL for HMDB0002335 (Aspartyl-L-proline)

3D MOL for HMDB0002335 (Aspartyl-L-proline)

3D SDF for HMDB0002335 (Aspartyl-L-proline)

3D-SDF for HMDB0002335 (Aspartyl-L-proline)

PDB for HMDB0002335 (Aspartyl-L-proline)

3D PDB for HMDB0002335 (Aspartyl-L-proline)

SMILES for HMDB0002335 (Aspartyl-L-proline)

INCHI for HMDB0002335 (Aspartyl-L-proline)

Structure for HMDB0002335 (Aspartyl-L-proline)

3D Structure for HMDB0002335 (Aspartyl-L-proline)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra