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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2008-10-29 15:17:23 UTC

Update Date

2021-09-14 15:41:22 UTC

HMDB ID

HMDB0011167

Secondary Accession Numbers

HMDB11167

Metabolite Identification

Common Name

L-beta-aspartyl-L-phenylalanine

Description

L-beta-aspartyl-L-phenylalanine belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. L-beta-aspartyl-L-phenylalanine 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 L-beta-aspartyl-L-phenylalanine a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on L-beta-aspartyl-L-phenylalanine.

Structure

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

HMDB0011167
     RDKit          3D
L-beta-aspartyl-L-phenylalanine
 36 36  0  0  0  0  0  0  0  0999 V2000
    4.2773    0.2570    2.3024 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1709    0.8427    1.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7440    1.1312    0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9701   -0.1783    0.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5991   -1.0665    1.3914 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8149   -0.3344    0.0595 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3930   -0.4976   -0.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5213   -0.1126    0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8633   -0.2314   -0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5898   -1.4223   -0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8621   -1.5365   -0.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4565   -0.5138   -1.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7355    0.6712   -1.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4687    0.8057   -0.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6523   -1.8597   -1.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1149   -2.8325   -1.0491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7955   -2.0169   -1.9554 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9547    2.1168    0.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7263    2.7592   -0.2176 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8551    2.5267    1.7878 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6839   -0.6900    2.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4442    0.8627    3.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5943    0.1439    0.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3404    1.7326    1.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5882    1.7070   -0.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6620   -1.5928    0.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4163    0.1464   -1.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4910   -0.7157    1.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4065    0.9476    0.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1226   -2.2460    0.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3797   -2.4878   -0.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4543   -0.5698   -1.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2226    1.4820   -1.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9277    1.7461   -1.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8238   -2.5159   -2.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0425    3.5420    1.8764 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
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  7 15  1  0
 15 16  2  0
 15 17  1  0
  2 18  1  0
 18 19  2  0
 18 20  1  0
 14  9  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  6 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 17 35  1  0
 20 36  1  0
M  END


  Mrv0541 02241201212D          

 20 20  0  0  0  0            999 V2000
    9.1377   -5.7011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2083   -6.6696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9156   -7.9836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4895   -7.9041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3375   -7.0603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9211   -7.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4923   -7.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1321   -6.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7095   -6.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9076   -7.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9104   -7.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6209   -8.3235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6265   -6.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6292   -5.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3452   -5.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9159   -5.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9187   -4.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3480   -4.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6347   -4.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2028   -8.3188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11  2  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 20 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0011167

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CC(=O)NC(CC1=CC=CC=C1)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H16N2O5/c14-9(12(17)18)7-11(16)15-10(13(19)20)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7,14H2,(H,15,16)(H,17,18)(H,19,20)

> <INCHI_KEY>
KDGAYJIGGCDHPH-UHFFFAOYSA-N

> <FORMULA>
C13H16N2O5

> <MOLECULAR_WEIGHT>
280.2765

> <EXACT_MASS>
280.105921632

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
27.526046935951733

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-[(1-carboxy-2-phenylethyl)carbamoyl]propanoic acid

> <ALOGPS_LOGP>
-2.37

> <JCHEM_LOGP>
-2.4359637351334125

> <ALOGPS_LOGS>
-2.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.879419623802694

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8403062048403527

> <JCHEM_PKA_STRONGEST_BASIC>
8.433241338870898

> <JCHEM_POLAR_SURFACE_AREA>
129.71999999999997

> <JCHEM_REFRACTIVITY>
68.44910000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-[(1-carboxy-2-phenylethyl)carbamoyl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0011167
     RDKit          3D
L-beta-aspartyl-L-phenylalanine
 36 36  0  0  0  0  0  0  0  0999 V2000
    4.2773    0.2570    2.3024 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1709    0.8427    1.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7440    1.1312    0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9701   -0.1783    0.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5991   -1.0665    1.3914 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8149   -0.3344    0.0595 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3930   -0.4976   -0.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5213   -0.1126    0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8633   -0.2314   -0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5898   -1.4223   -0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8621   -1.5365   -0.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4565   -0.5138   -1.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7355    0.6712   -1.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4687    0.8057   -0.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6523   -1.8597   -1.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1149   -2.8325   -1.0491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7955   -2.0169   -1.9554 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9547    2.1168    0.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7263    2.7592   -0.2176 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8551    2.5267    1.7878 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6839   -0.6900    2.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4442    0.8627    3.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5943    0.1439    0.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3404    1.7326    1.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5882    1.7070   -0.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6620   -1.5928    0.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4163    0.1464   -1.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4910   -0.7157    1.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4065    0.9476    0.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1226   -2.2460    0.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3797   -2.4878   -0.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4543   -0.5698   -1.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2226    1.4820   -1.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9277    1.7461   -1.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8238   -2.5159   -2.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0425    3.5420    1.8764 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
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  7 15  1  0
 15 16  2  0
 15 17  1  0
  2 18  1  0
 18 19  2  0
 18 20  1  0
 14  9  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  6 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 17 35  1  0
 20 36  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      17.057 -10.642   0.000  0.00  0.00           O+0
HETATM    2  N   UNK     0      22.789 -12.450   0.000  0.00  0.00           N+0
HETATM    3  N   UNK     0      18.509 -14.903   0.000  0.00  0.00           N+0
HETATM    4  O   UNK     0      21.447 -14.754   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      15.563 -13.179   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      18.519 -13.197   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.452 -13.215   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.047 -12.347   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.991 -12.365   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      24.094 -14.763   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.099 -13.224   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      25.426 -15.537   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      25.436 -12.459   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      25.441 -10.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      26.778 -10.175   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      24.110 -10.156   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      24.115  -8.617   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      26.783  -8.636   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      25.451  -7.862   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      22.779 -15.528   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    7   11                                                       
CONECT    3    6                                                            
CONECT    4    7                                                            
CONECT    5    8                                                            
CONECT    6    3    8    9                                                  
CONECT    7    2    4    9                                                  
CONECT    8    1    5    6                                                  
CONECT    9    6    7                                                       
CONECT   10   11   12   20                                                  
CONECT   11   10   13    2                                                  
CONECT   12   10                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14   18                                                       
CONECT   16   14   17                                                       
CONECT   17   16   19                                                       
CONECT   18   15   19                                                       
CONECT   19   17   18                                                       
CONECT   20   10                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   40    0
END

COMPND    HMDB0011167
HETATM    1  N1  UNL     1       4.277   0.257   2.302  1.00  0.00           N  
HETATM    2  C1  UNL     1       4.171   0.843   1.039  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.744   1.131   0.684  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.970  -0.178   0.696  1.00  0.00           C  
HETATM    5  O1  UNL     1       2.599  -1.067   1.391  1.00  0.00           O  
HETATM    6  N2  UNL     1       0.815  -0.334   0.060  1.00  0.00           N  
HETATM    7  C4  UNL     1      -0.393  -0.498  -0.606  1.00  0.00           C  
HETATM    8  C5  UNL     1      -1.521  -0.113   0.326  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.863  -0.231  -0.241  1.00  0.00           C  
HETATM   10  C7  UNL     1      -3.590  -1.422  -0.090  1.00  0.00           C  
HETATM   11  C8  UNL     1      -4.862  -1.536  -0.611  1.00  0.00           C  
HETATM   12  C9  UNL     1      -5.457  -0.514  -1.283  1.00  0.00           C  
HETATM   13  C10 UNL     1      -4.736   0.671  -1.436  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.469   0.806  -0.925  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.652  -1.860  -1.203  1.00  0.00           C  
HETATM   16  O2  UNL     1       0.115  -2.833  -1.049  1.00  0.00           O  
HETATM   17  O3  UNL     1      -1.796  -2.017  -1.955  1.00  0.00           O  
HETATM   18  C13 UNL     1       4.955   2.117   0.848  1.00  0.00           C  
HETATM   19  O4  UNL     1       4.726   2.759  -0.218  1.00  0.00           O  
HETATM   20  O5  UNL     1       5.855   2.527   1.788  1.00  0.00           O  
HETATM   21  H1  UNL     1       4.684  -0.690   2.360  1.00  0.00           H  
HETATM   22  H2  UNL     1       4.444   0.863   3.115  1.00  0.00           H  
HETATM   23  H3  UNL     1       4.594   0.144   0.276  1.00  0.00           H  
HETATM   24  H4  UNL     1       2.340   1.733   1.559  1.00  0.00           H  
HETATM   25  H5  UNL     1       2.588   1.707  -0.220  1.00  0.00           H  
HETATM   26  H6  UNL     1       0.662  -1.593   0.576  1.00  0.00           H  
HETATM   27  H7  UNL     1      -0.416   0.146  -1.568  1.00  0.00           H  
HETATM   28  H8  UNL     1      -1.491  -0.716   1.255  1.00  0.00           H  
HETATM   29  H9  UNL     1      -1.407   0.948   0.649  1.00  0.00           H  
HETATM   30  H10 UNL     1      -3.123  -2.246   0.448  1.00  0.00           H  
HETATM   31  H11 UNL     1      -5.380  -2.488  -0.461  1.00  0.00           H  
HETATM   32  H12 UNL     1      -6.454  -0.570  -1.710  1.00  0.00           H  
HETATM   33  H13 UNL     1      -5.223   1.482  -1.973  1.00  0.00           H  
HETATM   34  H14 UNL     1      -2.928   1.746  -1.064  1.00  0.00           H  
HETATM   35  H15 UNL     1      -1.824  -2.516  -2.859  1.00  0.00           H  
HETATM   36  H16 UNL     1       6.042   3.542   1.876  1.00  0.00           H  
CONECT    1    2   21   22
CONECT    2    3   18   23
CONECT    3    4   24   25
CONECT    4    5    5    6
CONECT    6    7   26
CONECT    7    8   15   27
CONECT    8    9   28   29
CONECT    9   10   10   14
CONECT   10   11   30
CONECT   11   12   12   31
CONECT   12   13   32
CONECT   13   14   14   33
CONECT   14   34
CONECT   15   16   16   17
CONECT   17   35
CONECT   18   19   19   20
CONECT   20   36
END

HMDB0011167
     RDKit          3D
L-beta-aspartyl-L-phenylalanine
 36 36  0  0  0  0  0  0  0  0999 V2000
    4.2773    0.2570    2.3024 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1709    0.8427    1.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7440    1.1312    0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9701   -0.1783    0.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5991   -1.0665    1.3914 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8149   -0.3344    0.0595 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3930   -0.4976   -0.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5213   -0.1126    0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8633   -0.2314   -0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5898   -1.4223   -0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8621   -1.5365   -0.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4565   -0.5138   -1.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7355    0.6712   -1.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4687    0.8057   -0.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6523   -1.8597   -1.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1149   -2.8325   -1.0491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7955   -2.0169   -1.9554 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9547    2.1168    0.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7263    2.7592   -0.2176 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8551    2.5267    1.7878 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6839   -0.6900    2.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4442    0.8627    3.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5943    0.1439    0.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3404    1.7326    1.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5882    1.7070   -0.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6620   -1.5928    0.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4163    0.1464   -1.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4910   -0.7157    1.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4065    0.9476    0.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1226   -2.2460    0.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3797   -2.4878   -0.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4543   -0.5698   -1.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2226    1.4820   -1.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9277    1.7461   -1.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8238   -2.5159   -2.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0425    3.5420    1.8764 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
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  7 15  1  0
 15 16  2  0
 15 17  1  0
  2 18  1  0
 18 19  2  0
 18 20  1  0
 14  9  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  6 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 17 35  1  0
 20 36  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
L-b-Aspartyl-L-phenylalanine	Generator
L-Β-aspartyl-L-phenylalanine	Generator
2-Amino-3-[(1-carboxy-2-phenylethyl)-C-hydroxycarbonimidoyl]propanoate	Generator, HMDB

Chemical Formula

C₁₃H₁₆N₂O₅

Average Molecular Weight

280.2765

Monoisotopic Molecular Weight

280.105921632

IUPAC Name

2-amino-3-[(1-carboxy-2-phenylethyl)carbamoyl]propanoic acid

Traditional Name

2-amino-3-[(1-carboxy-2-phenylethyl)carbamoyl]propanoic acid

CAS Registry Number

Not Available

SMILES

NC(CC(=O)NC(CC1=CC=CC=C1)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C13H16N2O5/c14-9(12(17)18)7-11(16)15-10(13(19)20)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7,14H2,(H,15,16)(H,17,18)(H,19,20)

InChI Key

KDGAYJIGGCDHPH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Hybrid peptide
Phenylalanine or derivatives
Asparagine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
3-phenylpropanoic-acid
Alpha-amino acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Fatty amide
N-acyl-amine
Fatty acyl
Benzenoid
Secondary carboxylic acid amide
Amino acid
Amino acid or derivatives
Carboxamide group
Carboxylic acid derivative
Carboxylic acid
Hydrocarbon derivative
Organic oxygen compound
Amine
Organic oxide
Primary aliphatic amine
Carbonyl group
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Primary amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0011167)

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
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)

Equine

Horse (FooDB: FOOD00378)

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)

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	1.13 g/L	ALOGPS
logP	-2.4	ALOGPS
logP	-2.4	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	1.84	ChemAxon
pKa (Strongest Basic)	8.43	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	129.72 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	68.45 m³·mol⁻¹	ChemAxon
Polarizability	27.53 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]+	165.781	31661259
DarkChem	[M-H]-	161.569	31661259
DeepCCS	[M+H]+	159.123	30932474
DeepCCS	[M-H]-	156.765	30932474
DeepCCS	[M-2H]-	189.651	30932474
DeepCCS	[M+Na]+	165.216	30932474
AllCCS	[M+H]+	163.4	32859911
AllCCS	[M+H-H2O]+	160.1	32859911
AllCCS	[M+NH4]+	166.4	32859911
AllCCS	[M+Na]+	167.2	32859911
AllCCS	[M-H]-	163.3	32859911
AllCCS	[M+Na-2H]-	163.5	32859911
AllCCS	[M+HCOO]-	163.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
L-beta-aspartyl-L-phenylalanine	NC(CC(=O)NC(CC1=CC=CC=C1)C(O)=O)C(O)=O	3765.0	Standard polar	33892256
L-beta-aspartyl-L-phenylalanine	NC(CC(=O)NC(CC1=CC=CC=C1)C(O)=O)C(O)=O	2105.2	Standard non polar	33892256
L-beta-aspartyl-L-phenylalanine	NC(CC(=O)NC(CC1=CC=CC=C1)C(O)=O)C(O)=O	2771.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
L-beta-aspartyl-L-phenylalanine,1TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)NC(=O)CC(N)C(=O)O	2461.1	Semi standard non polar	33892256
L-beta-aspartyl-L-phenylalanine,1TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)CC(=O)NC(CC1=CC=CC=C1)C(=O)O	2467.3	Semi standard non polar	33892256
L-beta-aspartyl-L-phenylalanine,1TMS,isomer #3	C[Si](C)(C)NC(CC(=O)NC(CC1=CC=CC=C1)C(=O)O)C(=O)O	2515.8	Semi standard non polar	33892256
L-beta-aspartyl-L-phenylalanine,1TMS,isomer #4	C[Si](C)(C)N(C(=O)CC(N)C(=O)O)C(CC1=CC=CC=C1)C(=O)O	2476.7	Semi standard non polar	33892256
L-beta-aspartyl-L-phenylalanine,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)CC(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C	2440.7	Semi standard non polar	33892256
L-beta-aspartyl-L-phenylalanine,2TMS,isomer #2	C[Si](C)(C)NC(CC(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)C(=O)O	2530.5	Semi standard non polar	33892256
L-beta-aspartyl-L-phenylalanine,2TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N(C(=O)CC(N)C(=O)O)[Si](C)(C)C	2450.0	Semi standard non polar	33892256
L-beta-aspartyl-L-phenylalanine,2TMS,isomer #4	C[Si](C)(C)NC(CC(=O)NC(CC1=CC=CC=C1)C(=O)O)C(=O)O[Si](C)(C)C	2522.3	Semi standard non polar	33892256
L-beta-aspartyl-L-phenylalanine,2TMS,isomer #5	C[Si](C)(C)OC(=O)C(N)CC(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C	2452.2	Semi standard non polar	33892256
L-beta-aspartyl-L-phenylalanine,2TMS,isomer #6	C[Si](C)(C)N(C(CC(=O)NC(CC1=CC=CC=C1)C(=O)O)C(=O)O)[Si](C)(C)C	2676.4	Semi standard non polar	33892256
L-beta-aspartyl-L-phenylalanine,2TMS,isomer #7	C[Si](C)(C)NC(CC(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C)C(=O)O	2534.8	Semi standard non polar	33892256
L-beta-aspartyl-L-phenylalanine,3TMS,isomer #1	C[Si](C)(C)NC(CC(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2485.3	Semi standard non polar	33892256
L-beta-aspartyl-L-phenylalanine,3TMS,isomer #1	C[Si](C)(C)NC(CC(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2483.5	Standard non polar	33892256
L-beta-aspartyl-L-phenylalanine,3TMS,isomer #1	C[Si](C)(C)NC(CC(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3028.9	Standard polar	33892256
L-beta-aspartyl-L-phenylalanine,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)CC(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2420.5	Semi standard non polar	33892256
L-beta-aspartyl-L-phenylalanine,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)CC(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2477.6	Standard non polar	33892256
L-beta-aspartyl-L-phenylalanine,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)CC(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3300.4	Standard polar	33892256
L-beta-aspartyl-L-phenylalanine,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)NC(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2662.0	Semi standard non polar	33892256
L-beta-aspartyl-L-phenylalanine,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)NC(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2579.3	Standard non polar	33892256
L-beta-aspartyl-L-phenylalanine,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)NC(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3193.9	Standard polar	33892256
L-beta-aspartyl-L-phenylalanine,3TMS,isomer #4	C[Si](C)(C)NC(CC(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2502.6	Semi standard non polar	33892256
L-beta-aspartyl-L-phenylalanine,3TMS,isomer #4	C[Si](C)(C)NC(CC(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2510.9	Standard non polar	33892256
L-beta-aspartyl-L-phenylalanine,3TMS,isomer #4	C[Si](C)(C)NC(CC(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3190.3	Standard polar	33892256
L-beta-aspartyl-L-phenylalanine,3TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC(=O)NC(CC1=CC=CC=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2662.9	Semi standard non polar	33892256
L-beta-aspartyl-L-phenylalanine,3TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC(=O)NC(CC1=CC=CC=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2554.6	Standard non polar	33892256
L-beta-aspartyl-L-phenylalanine,3TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC(=O)NC(CC1=CC=CC=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3217.1	Standard polar	33892256
L-beta-aspartyl-L-phenylalanine,3TMS,isomer #6	C[Si](C)(C)NC(CC(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2500.9	Semi standard non polar	33892256
L-beta-aspartyl-L-phenylalanine,3TMS,isomer #6	C[Si](C)(C)NC(CC(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2543.0	Standard non polar	33892256
L-beta-aspartyl-L-phenylalanine,3TMS,isomer #6	C[Si](C)(C)NC(CC(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3164.8	Standard polar	33892256
L-beta-aspartyl-L-phenylalanine,3TMS,isomer #7	C[Si](C)(C)N(C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(CC1=CC=CC=C1)C(=O)O	2637.9	Semi standard non polar	33892256
L-beta-aspartyl-L-phenylalanine,3TMS,isomer #7	C[Si](C)(C)N(C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(CC1=CC=CC=C1)C(=O)O	2631.9	Standard non polar	33892256
L-beta-aspartyl-L-phenylalanine,3TMS,isomer #7	C[Si](C)(C)N(C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(CC1=CC=CC=C1)C(=O)O	3327.2	Standard polar	33892256
L-beta-aspartyl-L-phenylalanine,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)NC(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2652.9	Semi standard non polar	33892256
L-beta-aspartyl-L-phenylalanine,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)NC(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2584.6	Standard non polar	33892256
L-beta-aspartyl-L-phenylalanine,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)NC(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2940.0	Standard polar	33892256
L-beta-aspartyl-L-phenylalanine,4TMS,isomer #2	C[Si](C)(C)NC(CC(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2471.8	Semi standard non polar	33892256
L-beta-aspartyl-L-phenylalanine,4TMS,isomer #2	C[Si](C)(C)NC(CC(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2546.9	Standard non polar	33892256
L-beta-aspartyl-L-phenylalanine,4TMS,isomer #2	C[Si](C)(C)NC(CC(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2906.0	Standard polar	33892256
L-beta-aspartyl-L-phenylalanine,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N(C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2632.3	Semi standard non polar	33892256
L-beta-aspartyl-L-phenylalanine,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N(C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2643.8	Standard non polar	33892256
L-beta-aspartyl-L-phenylalanine,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N(C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3065.4	Standard polar	33892256
L-beta-aspartyl-L-phenylalanine,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2648.1	Semi standard non polar	33892256
L-beta-aspartyl-L-phenylalanine,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2647.7	Standard non polar	33892256
L-beta-aspartyl-L-phenylalanine,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3069.2	Standard polar	33892256
L-beta-aspartyl-L-phenylalanine,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N(C(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2678.7	Semi standard non polar	33892256
L-beta-aspartyl-L-phenylalanine,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N(C(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2661.0	Standard non polar	33892256
L-beta-aspartyl-L-phenylalanine,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N(C(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2849.2	Standard polar	33892256
L-beta-aspartyl-L-phenylalanine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)NC(=O)CC(N)C(=O)O	2726.5	Semi standard non polar	33892256
L-beta-aspartyl-L-phenylalanine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC(=O)NC(CC1=CC=CC=C1)C(=O)O	2724.0	Semi standard non polar	33892256
L-beta-aspartyl-L-phenylalanine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC(=O)NC(CC1=CC=CC=C1)C(=O)O)C(=O)O	2751.3	Semi standard non polar	33892256
L-beta-aspartyl-L-phenylalanine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)CC(N)C(=O)O)C(CC1=CC=CC=C1)C(=O)O	2741.5	Semi standard non polar	33892256
L-beta-aspartyl-L-phenylalanine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C	2918.2	Semi standard non polar	33892256
L-beta-aspartyl-L-phenylalanine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2983.6	Semi standard non polar	33892256
L-beta-aspartyl-L-phenylalanine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N(C(=O)CC(N)C(=O)O)[Si](C)(C)C(C)(C)C	2934.1	Semi standard non polar	33892256
L-beta-aspartyl-L-phenylalanine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC(=O)NC(CC1=CC=CC=C1)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2981.6	Semi standard non polar	33892256
L-beta-aspartyl-L-phenylalanine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C	2940.2	Semi standard non polar	33892256
L-beta-aspartyl-L-phenylalanine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(C(CC(=O)NC(CC1=CC=CC=C1)C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	3095.2	Semi standard non polar	33892256
L-beta-aspartyl-L-phenylalanine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CC(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O	3012.4	Semi standard non polar	33892256
L-beta-aspartyl-L-phenylalanine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3137.5	Semi standard non polar	33892256
L-beta-aspartyl-L-phenylalanine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3038.6	Standard non polar	33892256
L-beta-aspartyl-L-phenylalanine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3312.8	Standard polar	33892256
L-beta-aspartyl-L-phenylalanine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3105.6	Semi standard non polar	33892256
L-beta-aspartyl-L-phenylalanine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3049.9	Standard non polar	33892256
L-beta-aspartyl-L-phenylalanine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3485.1	Standard polar	33892256
L-beta-aspartyl-L-phenylalanine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)NC(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3312.6	Semi standard non polar	33892256
L-beta-aspartyl-L-phenylalanine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)NC(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3092.1	Standard non polar	33892256
L-beta-aspartyl-L-phenylalanine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)NC(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3394.4	Standard polar	33892256
L-beta-aspartyl-L-phenylalanine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3170.3	Semi standard non polar	33892256
L-beta-aspartyl-L-phenylalanine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3051.8	Standard non polar	33892256
L-beta-aspartyl-L-phenylalanine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3431.6	Standard polar	33892256
L-beta-aspartyl-L-phenylalanine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)NC(CC1=CC=CC=C1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3323.6	Semi standard non polar	33892256
L-beta-aspartyl-L-phenylalanine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)NC(CC1=CC=CC=C1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3092.3	Standard non polar	33892256
L-beta-aspartyl-L-phenylalanine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)NC(CC1=CC=CC=C1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3413.1	Standard polar	33892256
L-beta-aspartyl-L-phenylalanine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3172.6	Semi standard non polar	33892256
L-beta-aspartyl-L-phenylalanine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3059.2	Standard non polar	33892256
L-beta-aspartyl-L-phenylalanine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3411.7	Standard polar	33892256
L-beta-aspartyl-L-phenylalanine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CC1=CC=CC=C1)C(=O)O	3339.1	Semi standard non polar	33892256
L-beta-aspartyl-L-phenylalanine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CC1=CC=CC=C1)C(=O)O	3122.3	Standard non polar	33892256
L-beta-aspartyl-L-phenylalanine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CC1=CC=CC=C1)C(=O)O	3495.8	Standard polar	33892256
L-beta-aspartyl-L-phenylalanine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)NC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3511.7	Semi standard non polar	33892256
L-beta-aspartyl-L-phenylalanine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)NC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3277.1	Standard non polar	33892256
L-beta-aspartyl-L-phenylalanine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)NC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3256.6	Standard polar	33892256
L-beta-aspartyl-L-phenylalanine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3313.9	Semi standard non polar	33892256
L-beta-aspartyl-L-phenylalanine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3233.3	Standard non polar	33892256
L-beta-aspartyl-L-phenylalanine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3272.1	Standard polar	33892256
L-beta-aspartyl-L-phenylalanine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N(C(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3508.1	Semi standard non polar	33892256
L-beta-aspartyl-L-phenylalanine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N(C(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3301.9	Standard non polar	33892256
L-beta-aspartyl-L-phenylalanine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N(C(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3342.9	Standard polar	33892256
L-beta-aspartyl-L-phenylalanine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3531.6	Semi standard non polar	33892256
L-beta-aspartyl-L-phenylalanine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3304.8	Standard non polar	33892256
L-beta-aspartyl-L-phenylalanine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3345.4	Standard polar	33892256
L-beta-aspartyl-L-phenylalanine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N(C(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3687.3	Semi standard non polar	33892256
L-beta-aspartyl-L-phenylalanine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N(C(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3476.3	Standard non polar	33892256
L-beta-aspartyl-L-phenylalanine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N(C(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3258.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - L-beta-aspartyl-L-phenylalanine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9320000000-c3b84c71e6380d71e5b6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-beta-aspartyl-L-phenylalanine GC-MS (2 TMS) - 70eV, Positive	splash10-0abc-9217000000-dd6739ba90e682419dff	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-beta-aspartyl-L-phenylalanine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-beta-aspartyl-L-phenylalanine 10V, Positive-QTOF	splash10-02a9-1290000000-908154e3f041c0071d48	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-beta-aspartyl-L-phenylalanine 20V, Positive-QTOF	splash10-00ri-5970000000-56b029bc6b95271c0d84	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-beta-aspartyl-L-phenylalanine 40V, Positive-QTOF	splash10-0006-9300000000-2fc95a50b25fc93bbd30	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-beta-aspartyl-L-phenylalanine 10V, Negative-QTOF	splash10-01t9-1090000000-970d31b03a20e7bbaec7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-beta-aspartyl-L-phenylalanine 20V, Negative-QTOF	splash10-03ki-5890000000-4d657341997bd8530220	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-beta-aspartyl-L-phenylalanine 40V, Negative-QTOF	splash10-00dl-9600000000-482db2b71b24066db2d1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-beta-aspartyl-L-phenylalanine 10V, Negative-QTOF	splash10-03di-0940000000-f909f160dc9c05dbd04f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-beta-aspartyl-L-phenylalanine 20V, Negative-QTOF	splash10-0gvk-2900000000-274d698956b4b83df315	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-beta-aspartyl-L-phenylalanine 40V, Negative-QTOF	splash10-006x-9500000000-ea593bf719b92898c946	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-beta-aspartyl-L-phenylalanine 10V, Positive-QTOF	splash10-02h9-0890000000-2f0edf1724a9ae5c7876	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-beta-aspartyl-L-phenylalanine 20V, Positive-QTOF	splash10-00di-0900000000-873b8d12a1205e601354	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-beta-aspartyl-L-phenylalanine 40V, Positive-QTOF	splash10-00dl-9800000000-b27eefd6d7df1f0c5f1b	2021-09-23	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

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB027941

KNApSAcK ID

Not Available

Chemspider ID

13211944

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

19365658

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

Jandke J, Spiteller G: Dipeptide analysis in human urine. J Chromatogr. 1986 Oct 31;382:39-45. [PubMed:3782411 ]

Showing metabocard for L-beta-aspartyl-L-phenylalanine (HMDB0011167)

MOL for HMDB0011167 (L-beta-aspartyl-L-phenylalanine)

3D MOL for HMDB0011167 (L-beta-aspartyl-L-phenylalanine)

3D SDF for HMDB0011167 (L-beta-aspartyl-L-phenylalanine)

3D-SDF for HMDB0011167 (L-beta-aspartyl-L-phenylalanine)

PDB for HMDB0011167 (L-beta-aspartyl-L-phenylalanine)

3D PDB for HMDB0011167 (L-beta-aspartyl-L-phenylalanine)

SMILES for HMDB0011167 (L-beta-aspartyl-L-phenylalanine)

INCHI for HMDB0011167 (L-beta-aspartyl-L-phenylalanine)

Structure for HMDB0011167 (L-beta-aspartyl-L-phenylalanine)

3D Structure for HMDB0011167 (L-beta-aspartyl-L-phenylalanine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra