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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-06 21:03:16 UTC

Update Date

2021-09-14 15:37:03 UTC

HMDB ID

HMDB0028991

Secondary Accession Numbers

HMDB28991

Metabolite Identification

Common Name

Phenylalanylaspartic acid

Description

Phenylalanylaspartic acid is a dipeptide composed of phenylalanine and aspartic acid. It is an incomplete breakdown product of protein digestion or protein catabolism. Dipeptides are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Some dipeptides are known to have physiological or cell-signalling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis.

Structure

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

HMDB0028991
     RDKit          3D
Phenylalanylaspartic acid
 36 36  0  0  0  0  0  0  0  0999 V2000
   -0.4815   -0.9065   -1.0211 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8530    0.3229   -0.3949 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7819    0.1111    0.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9948   -0.5705    0.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0648    0.1424   -0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2044   -0.4694   -0.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2514   -1.8403   -0.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1757   -2.5998   -0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568   -1.9465    0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3185    1.1367   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1454    2.2417    0.5575 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6613    0.7043   -0.2422 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8080    1.4749    0.1285 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6635    0.8126    1.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1841   -0.5025    0.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9534   -1.0202   -0.3805 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9827   -1.2103    1.6256 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6183    1.8975   -1.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2669    1.5720   -2.1810 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7556    2.6459   -0.8455 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1970   -1.4809   -0.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4015   -0.8809   -2.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4205    0.9213   -1.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2906   -0.5837    1.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0128    1.0964    1.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0312    1.2325   -0.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0532    0.0893   -1.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1471   -2.3248   -1.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1846   -3.6614   -0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2209   -2.5520    0.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.2159   -0.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4204    2.4182    0.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0586    0.6293    2.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4587    1.5216    1.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6734   -1.8777    1.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6748    3.6727   -0.8443 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
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  2 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 13 18  1  0
 18 19  2  0
 18 20  1  0
  9  4  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  6
  3 24  1  0
  3 25  1  0
  5 26  1  0
  6 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
 12 31  1  0
 13 32  1  1
 14 33  1  0
 14 34  1  0
 17 35  1  0
 20 36  1  0
M  END


  Mrv1652304062014052D          

 20 20  0  0  0  0            999 V2000
10001.8001 9999.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.085410000.2157    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.3730 9999.8034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.659010000.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9455 9999.8034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.230210000.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9455 9998.9797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.659010001.0394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.085410001.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5187 9999.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.804210000.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0897 9999.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0896 9998.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.8041 9998.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5187 9998.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.512010000.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.800110001.4513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.373010001.4513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.2264 9999.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.512010001.0399    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
  2  9  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  1  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  6 10  1  0  0  0  0
  1 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  2  0  0  0  0
 20 16  2  0  0  0  0
 16 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028991

> <DATABASE_NAME>
hmdb

> <SMILES>
N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H16N2O5/c14-9(6-8-4-2-1-3-5-8)12(18)15-10(13(19)20)7-11(16)17/h1-5,9-10H,6-7,14H2,(H,15,18)(H,16,17)(H,19,20)/t9-,10-/m0/s1

> <INCHI_KEY>
HWMGTNOVUDIKRE-UWVGGRQHSA-N

> <FORMULA>
C13H16N2O5

> <MOLECULAR_WEIGHT>
280.28

> <EXACT_MASS>
280.105921623

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
27.12278892596084

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-amino-3-phenylpropanamido]butanedioic acid

> <ALOGPS_LOGP>
-2.35

> <JCHEM_LOGP>
-2.464874472474435

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.175950842224596

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4114898470555937

> <JCHEM_PKA_STRONGEST_BASIC>
8.010301482518086

> <JCHEM_POLAR_SURFACE_AREA>
129.72

> <JCHEM_REFRACTIVITY>
68.44910000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-amino-3-phenylpropanamido]butanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028991
     RDKit          3D
Phenylalanylaspartic acid
 36 36  0  0  0  0  0  0  0  0999 V2000
   -0.4815   -0.9065   -1.0211 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8530    0.3229   -0.3949 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7819    0.1111    0.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9948   -0.5705    0.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0648    0.1424   -0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2044   -0.4694   -0.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2514   -1.8403   -0.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1757   -2.5998   -0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568   -1.9465    0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3185    1.1367   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1454    2.2417    0.5575 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6613    0.7043   -0.2422 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8080    1.4749    0.1285 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6635    0.8126    1.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1841   -0.5025    0.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9534   -1.0202   -0.3805 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9827   -1.2103    1.6256 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6183    1.8975   -1.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2669    1.5720   -2.1810 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7556    2.6459   -0.8455 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1970   -1.4809   -0.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4015   -0.8809   -2.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4205    0.9213   -1.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2906   -0.5837    1.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0128    1.0964    1.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0312    1.2325   -0.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0532    0.0893   -1.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1471   -2.3248   -1.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1846   -3.6614   -0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2209   -2.5520    0.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.2159   -0.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4204    2.4182    0.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0586    0.6293    2.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4587    1.5216    1.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6734   -1.8777    1.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6748    3.6727   -0.8443 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
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  2 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 13 18  1  0
 18 19  2  0
 18 20  1  0
  9  4  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  6
  3 24  1  0
  3 25  1  0
  5 26  1  0
  6 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
 12 31  1  0
 13 32  1  1
 14 33  1  0
 14 34  1  0
 17 35  1  0
 20 36  1  0
M  END

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0    8670.0278666.300   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8668.6938667.069   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0    8667.3638666.300   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0    8666.0308667.069   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8664.6988666.300   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8663.3638667.069   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0    8664.6988664.762   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0    8666.0308668.607   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0    8668.6938668.607   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8662.0358666.301   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8660.7018667.071   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8659.3678666.301   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8659.3678664.761   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8660.7018663.991   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8662.0358664.761   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8671.3568667.068   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0    8670.0278669.376   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0    8667.3638669.376   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0    8672.6898666.298   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0    8671.3568668.608   0.000  0.00  0.00           O+0
CONECT    1    2   16                                                       
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5   10                                                       
CONECT    7    5                                                            
CONECT    8    4                                                            
CONECT    9    2   17   18                                                  
CONECT   10   11   15    6                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16    1   20   19                                                  
CONECT   17    9                                                            
CONECT   18    9                                                            
CONECT   19   16                                                            
CONECT   20   16                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   40    0
END

COMPND    HMDB0028991
HETATM    1  N1  UNL     1      -0.482  -0.907  -1.021  1.00  0.00           N  
HETATM    2  C1  UNL     1      -0.853   0.323  -0.395  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.782   0.111   0.802  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.995  -0.570   0.260  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.065   0.142  -0.197  1.00  0.00           C  
HETATM    6  C5  UNL     1      -5.204  -0.469  -0.706  1.00  0.00           C  
HETATM    7  C6  UNL     1      -5.251  -1.840  -0.748  1.00  0.00           C  
HETATM    8  C7  UNL     1      -4.176  -2.600  -0.289  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.057  -1.947   0.211  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.318   1.137  -0.003  1.00  0.00           C  
HETATM   11  O1  UNL     1       0.145   2.242   0.558  1.00  0.00           O  
HETATM   12  N2  UNL     1       1.661   0.704  -0.242  1.00  0.00           N  
HETATM   13  C10 UNL     1       2.808   1.475   0.129  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.663   0.813   1.186  1.00  0.00           C  
HETATM   15  C12 UNL     1       4.184  -0.502   0.740  1.00  0.00           C  
HETATM   16  O2  UNL     1       3.953  -1.020  -0.381  1.00  0.00           O  
HETATM   17  O3  UNL     1       4.983  -1.210   1.626  1.00  0.00           O  
HETATM   18  C13 UNL     1       3.618   1.897  -1.029  1.00  0.00           C  
HETATM   19  O4  UNL     1       3.267   1.572  -2.181  1.00  0.00           O  
HETATM   20  O5  UNL     1       4.756   2.646  -0.845  1.00  0.00           O  
HETATM   21  H1  UNL     1       0.197  -1.481  -0.516  1.00  0.00           H  
HETATM   22  H2  UNL     1      -0.401  -0.881  -2.042  1.00  0.00           H  
HETATM   23  H3  UNL     1      -1.420   0.921  -1.167  1.00  0.00           H  
HETATM   24  H4  UNL     1      -1.291  -0.584   1.512  1.00  0.00           H  
HETATM   25  H5  UNL     1      -2.013   1.096   1.220  1.00  0.00           H  
HETATM   26  H6  UNL     1      -4.031   1.233  -0.165  1.00  0.00           H  
HETATM   27  H7  UNL     1      -6.053   0.089  -1.068  1.00  0.00           H  
HETATM   28  H8  UNL     1      -6.147  -2.325  -1.148  1.00  0.00           H  
HETATM   29  H9  UNL     1      -4.185  -3.661  -0.310  1.00  0.00           H  
HETATM   30  H10 UNL     1      -2.221  -2.552   0.567  1.00  0.00           H  
HETATM   31  H11 UNL     1       1.786  -0.216  -0.709  1.00  0.00           H  
HETATM   32  H12 UNL     1       2.420   2.418   0.609  1.00  0.00           H  
HETATM   33  H13 UNL     1       3.059   0.629   2.092  1.00  0.00           H  
HETATM   34  H14 UNL     1       4.459   1.522   1.473  1.00  0.00           H  
HETATM   35  H15 UNL     1       5.673  -1.878   1.318  1.00  0.00           H  
HETATM   36  H16 UNL     1       4.675   3.673  -0.844  1.00  0.00           H  
CONECT    1    2   21   22
CONECT    2    3   10   23
CONECT    3    4   24   25
CONECT    4    5    5    9
CONECT    5    6   26
CONECT    6    7    7   27
CONECT    7    8   28
CONECT    8    9    9   29
CONECT    9   30
CONECT   10   11   11   12
CONECT   12   13   31
CONECT   13   14   18   32
CONECT   14   15   33   34
CONECT   15   16   16   17
CONECT   17   35
CONECT   18   19   19   20
CONECT   20   36
END

HMDB0028991
     RDKit          3D
Phenylalanylaspartic acid
 36 36  0  0  0  0  0  0  0  0999 V2000
   -0.4815   -0.9065   -1.0211 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8530    0.3229   -0.3949 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7819    0.1111    0.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9948   -0.5705    0.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0648    0.1424   -0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2044   -0.4694   -0.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2514   -1.8403   -0.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1757   -2.5998   -0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568   -1.9465    0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3185    1.1367   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1454    2.2417    0.5575 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6613    0.7043   -0.2422 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8080    1.4749    0.1285 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6635    0.8126    1.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1841   -0.5025    0.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9534   -1.0202   -0.3805 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9827   -1.2103    1.6256 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6183    1.8975   -1.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2669    1.5720   -2.1810 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7556    2.6459   -0.8455 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1970   -1.4809   -0.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4015   -0.8809   -2.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4205    0.9213   -1.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2906   -0.5837    1.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0128    1.0964    1.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0312    1.2325   -0.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0532    0.0893   -1.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1471   -2.3248   -1.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1846   -3.6614   -0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2209   -2.5520    0.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.2159   -0.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4204    2.4182    0.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0586    0.6293    2.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4587    1.5216    1.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6734   -1.8777    1.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6748    3.6727   -0.8443 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
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  2 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 13 18  1  0
 18 19  2  0
 18 20  1  0
  9  4  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  6
  3 24  1  0
  3 25  1  0
  5 26  1  0
  6 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
 12 31  1  0
 13 32  1  1
 14 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
F-D	ChEBI
FD	ChEBI
L-Phe-L-asp	ChEBI
Phenylalanylaspartate	Generator
F-D Dipeptide	HMDB
FD Dipeptide	HMDB
L-Phenylalanyl-L-aspartate	HMDB
L-Phenylalanyl-L-aspartic acid	HMDB
N-L-Phenylalanyl-L-aspartate	HMDB
N-L-Phenylalanyl-L-aspartic acid	HMDB
N-Phenylalanylaspartate	HMDB
N-Phenylalanylaspartic acid	HMDB
Phe-asp	HMDB
Phenylalanine aspartate dipeptide	HMDB
Phenylalanine aspartic acid dipeptide	HMDB
Phenylalanine-aspartate dipeptide	HMDB
Phenylalanine-aspartic acid dipeptide	HMDB
Phenylalanyl-aspartate	HMDB
Phenylalanyl-aspartic acid	HMDB
Phenylalanylaspartic acid	HMDB, ChEBI

Chemical Formula

C₁₃H₁₆N₂O₅

Average Molecular Weight

280.28

Monoisotopic Molecular Weight

280.105921623

IUPAC Name

(2S)-2-[(2S)-2-amino-3-phenylpropanamido]butanedioic acid

Traditional Name

(2S)-2-[(2S)-2-amino-3-phenylpropanamido]butanedioic acid

CAS Registry Number

22828-05-3

SMILES

N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C13H16N2O5/c14-9(6-8-4-2-1-3-5-8)12(18)15-10(13(19)20)7-11(16)17/h1-5,9-10H,6-7,14H2,(H,15,18)(H,16,17)(H,19,20)/t9-,10-/m0/s1

InChI Key

HWMGTNOVUDIKRE-UWVGGRQHSA-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
Phenylalanine or derivatives
Aspartic acid or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Acyl-homoserine
N-acyl-l-alpha-amino acid
Acyl-l-homoserine
Alpha-amino acid amide
Alpha-amino acid or derivatives
Amphetamine or derivatives
Aralkylamine
Fatty amide
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Carboxamide group
Secondary carboxylic acid amide
Amino acid
Amino acid or derivatives
Carboxylic acid
Organic nitrogen compound
Primary aliphatic amine
Organonitrogen compound
Organooxygen compound
Primary amine
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Amine
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

dipeptide (CHEBI:73631 )

Ontology

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	-2.75	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.03 g/L	ALOGPS
logP	-2.4	ALOGPS
logP	-2.5	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	3.41	ChemAxon
pKa (Strongest Basic)	8.01	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	27.12 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]+	163.869	30932474
DeepCCS	[M-H]-	161.511	30932474
DeepCCS	[M-2H]-	194.97	30932474
DeepCCS	[M+Na]+	170.197	30932474

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.	2.14 minutes	32390414
Predicted by Siyang on May 30, 2022	10.3014 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	8.43 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	321.1 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	809.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	223.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	84.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	168.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	82.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	279.3 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	304.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	750.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	658.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	244.3 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	871.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	182.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	222.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	400.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	386.2 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	255.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Phenylalanylaspartic acid	N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(O)=O)C(O)=O	3891.6	Standard polar	33892256
Phenylalanylaspartic acid	N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(O)=O)C(O)=O	2280.4	Standard non polar	33892256
Phenylalanylaspartic acid	N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(O)=O)C(O)=O	2663.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Phenylalanylaspartic acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@@H](N)CC1=CC=CC=C1)C(=O)O	2513.7	Semi standard non polar	33892256
Phenylalanylaspartic acid,1TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CC1=CC=CC=C1	2452.0	Semi standard non polar	33892256
Phenylalanylaspartic acid,1TMS,isomer #3	C[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(=O)O)C(=O)O	2499.7	Semi standard non polar	33892256
Phenylalanylaspartic acid,1TMS,isomer #4	C[Si](C)(C)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[C@@H](CC(=O)O)C(=O)O	2442.4	Semi standard non polar	33892256
Phenylalanylaspartic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@@H](N)CC1=CC=CC=C1)C(=O)O[Si](C)(C)C	2438.0	Semi standard non polar	33892256
Phenylalanylaspartic acid,2TMS,isomer #2	C[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O	2511.6	Semi standard non polar	33892256
Phenylalanylaspartic acid,2TMS,isomer #3	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[Si](C)(C)C	2418.0	Semi standard non polar	33892256
Phenylalanylaspartic acid,2TMS,isomer #4	C[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C	2480.5	Semi standard non polar	33892256
Phenylalanylaspartic acid,2TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[Si](C)(C)C	2419.0	Semi standard non polar	33892256
Phenylalanylaspartic acid,2TMS,isomer #6	C[Si](C)(C)N([C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C	2616.9	Semi standard non polar	33892256
Phenylalanylaspartic acid,2TMS,isomer #7	C[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C	2467.5	Semi standard non polar	33892256
Phenylalanylaspartic acid,3TMS,isomer #1	C[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2474.6	Semi standard non polar	33892256
Phenylalanylaspartic acid,3TMS,isomer #1	C[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2480.3	Standard non polar	33892256
Phenylalanylaspartic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[Si](C)(C)C	2392.2	Semi standard non polar	33892256
Phenylalanylaspartic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[Si](C)(C)C	2445.4	Standard non polar	33892256
Phenylalanylaspartic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2628.2	Semi standard non polar	33892256
Phenylalanylaspartic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2566.9	Standard non polar	33892256
Phenylalanylaspartic acid,3TMS,isomer #4	C[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2448.3	Semi standard non polar	33892256
Phenylalanylaspartic acid,3TMS,isomer #4	C[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2540.1	Standard non polar	33892256
Phenylalanylaspartic acid,3TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C	2601.9	Semi standard non polar	33892256
Phenylalanylaspartic acid,3TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C	2564.8	Standard non polar	33892256
Phenylalanylaspartic acid,3TMS,isomer #6	C[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2455.7	Semi standard non polar	33892256
Phenylalanylaspartic acid,3TMS,isomer #6	C[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2512.7	Standard non polar	33892256
Phenylalanylaspartic acid,3TMS,isomer #7	C[Si](C)(C)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CC(=O)O)C(=O)O	2575.3	Semi standard non polar	33892256
Phenylalanylaspartic acid,3TMS,isomer #7	C[Si](C)(C)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CC(=O)O)C(=O)O	2608.1	Standard non polar	33892256
Phenylalanylaspartic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2591.6	Semi standard non polar	33892256
Phenylalanylaspartic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2590.0	Standard non polar	33892256
Phenylalanylaspartic acid,4TMS,isomer #2	C[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2453.1	Semi standard non polar	33892256
Phenylalanylaspartic acid,4TMS,isomer #2	C[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2547.1	Standard non polar	33892256
Phenylalanylaspartic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2589.5	Semi standard non polar	33892256
Phenylalanylaspartic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2648.2	Standard non polar	33892256
Phenylalanylaspartic acid,4TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2599.3	Semi standard non polar	33892256
Phenylalanylaspartic acid,4TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2624.9	Standard non polar	33892256
Phenylalanylaspartic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2658.7	Semi standard non polar	33892256
Phenylalanylaspartic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2661.6	Standard non polar	33892256
Phenylalanylaspartic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@@H](N)CC1=CC=CC=C1)C(=O)O	2763.0	Semi standard non polar	33892256
Phenylalanylaspartic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CC1=CC=CC=C1	2702.4	Semi standard non polar	33892256
Phenylalanylaspartic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(=O)O)C(=O)O	2698.3	Semi standard non polar	33892256
Phenylalanylaspartic acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[C@@H](CC(=O)O)C(=O)O	2694.3	Semi standard non polar	33892256
Phenylalanylaspartic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@@H](N)CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C	2926.9	Semi standard non polar	33892256
Phenylalanylaspartic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2959.5	Semi standard non polar	33892256
Phenylalanylaspartic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2937.0	Semi standard non polar	33892256
Phenylalanylaspartic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2918.3	Semi standard non polar	33892256
Phenylalanylaspartic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2926.4	Semi standard non polar	33892256
Phenylalanylaspartic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N([C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	3050.8	Semi standard non polar	33892256
Phenylalanylaspartic acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2934.9	Semi standard non polar	33892256
Phenylalanylaspartic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3136.7	Semi standard non polar	33892256
Phenylalanylaspartic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3030.4	Standard non polar	33892256
Phenylalanylaspartic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3138.0	Semi standard non polar	33892256
Phenylalanylaspartic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3002.1	Standard non polar	33892256
Phenylalanylaspartic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3332.0	Semi standard non polar	33892256
Phenylalanylaspartic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3081.6	Standard non polar	33892256
Phenylalanylaspartic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3162.1	Semi standard non polar	33892256
Phenylalanylaspartic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3053.5	Standard non polar	33892256
Phenylalanylaspartic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3300.7	Semi standard non polar	33892256
Phenylalanylaspartic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3074.6	Standard non polar	33892256
Phenylalanylaspartic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3157.7	Semi standard non polar	33892256
Phenylalanylaspartic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3030.7	Standard non polar	33892256
Phenylalanylaspartic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CC(=O)O)C(=O)O	3282.3	Semi standard non polar	33892256
Phenylalanylaspartic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CC(=O)O)C(=O)O	3099.5	Standard non polar	33892256
Phenylalanylaspartic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3519.8	Semi standard non polar	33892256
Phenylalanylaspartic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3255.2	Standard non polar	33892256
Phenylalanylaspartic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3335.7	Semi standard non polar	33892256
Phenylalanylaspartic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3219.0	Standard non polar	33892256
Phenylalanylaspartic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3503.5	Semi standard non polar	33892256
Phenylalanylaspartic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3297.2	Standard non polar	33892256
Phenylalanylaspartic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3502.6	Semi standard non polar	33892256
Phenylalanylaspartic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3277.2	Standard non polar	33892256
Phenylalanylaspartic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3694.3	Semi standard non polar	33892256
Phenylalanylaspartic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3452.6	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Phenylalanylaspartic acid 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 - Phenylalanylaspartic acid 10V, Negative-QTOF	splash10-0170-0290000000-5309c9f78c8f610782a7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenylalanylaspartic acid 20V, Negative-QTOF	splash10-000i-9610000000-fce958762e97a4c44a54	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenylalanylaspartic acid 40V, Negative-QTOF	splash10-0006-9300000000-59ad5ef25724d19a265d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenylalanylaspartic acid 10V, Positive-QTOF	splash10-01x0-0590000000-18c036617850b405c8ae	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenylalanylaspartic acid 20V, Positive-QTOF	splash10-006x-6900000000-0c92d629fcdd99d528c0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenylalanylaspartic acid 40V, Positive-QTOF	splash10-0006-9500000000-b0f83b14c11571c14ceb	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

Feces

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	25037050	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal Cancer	27275383	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	27015276	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	25037050	details

Associated Disorders and Diseases

Disease References

Colorectal cancer

Brown DG, Rao S, Weir TL, O'Malia J, Bazan M, Brown RJ, Ryan EP: Metabolomics and metabolic pathway networks from human colorectal cancers, adjacent mucosa, and stool. Cancer Metab. 2016 Jun 6;4:11. doi: 10.1186/s40170-016-0151-y. eCollection 2016. [PubMed:27275383 ]
Sinha R, Ahn J, Sampson JN, Shi J, Yu G, Xiong X, Hayes RB, Goedert JJ: Fecal Microbiota, Fecal Metabolome, and Colorectal Cancer Interrelations. PLoS One. 2016 Mar 25;11(3):e0152126. doi: 10.1371/journal.pone.0152126. eCollection 2016. [PubMed:27015276 ]
Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]

Associated OMIM IDs

114500 (Colorectal cancer)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB112011

KNApSAcK ID

Not Available

Chemspider ID

5360768

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6992643

PDB ID

Not Available

ChEBI ID

73631

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

Not Available

Showing metabocard for Phenylalanylaspartic acid (HMDB0028991)

MOL for HMDB0028991 (Phenylalanylaspartic acid)

3D MOL for HMDB0028991 (Phenylalanylaspartic acid)

3D SDF for HMDB0028991 (Phenylalanylaspartic acid)

3D-SDF for HMDB0028991 (Phenylalanylaspartic acid)

PDB for HMDB0028991 (Phenylalanylaspartic acid)

3D PDB for HMDB0028991 (Phenylalanylaspartic acid)

SMILES for HMDB0028991 (Phenylalanylaspartic acid)

INCHI for HMDB0028991 (Phenylalanylaspartic acid)

Structure for HMDB0028991 (Phenylalanylaspartic acid)

3D Structure for HMDB0028991 (Phenylalanylaspartic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra