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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-06 21:02:23 UTC

Update Date

2021-09-14 15:29:57 UTC

HMDB ID

HMDB0028764

Secondary Accession Numbers

HMDB28764

Metabolite Identification

Common Name

Aspartyl-Tryptophan

Description

Aspartyl-Tryptophan is a dipeptide composed of aspartate and tryptophan. It is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis. This dipeptide has not yet been identified in human tissues or biofluids and so it is classified as an 'Expected' metabolite.

Structure

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

HMDB0028764
     RDKit          3D
Aspartyl-Tryptophan
 40 41  0  0  0  0  0  0  0  0999 V2000
    3.8164   -2.7311    1.5117 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5619   -1.6390    0.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2989   -0.4485    1.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1526    0.7522    0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4452    1.7204    0.6145 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8674    0.7718   -0.9215 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1370   -1.4095    0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3087   -2.0860    1.0642 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5799   -0.4927   -0.5590 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429   -0.3726   -0.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2691    1.0589   -0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7189    1.2430   -0.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3868    1.8133   -1.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6956    1.8026   -1.2820 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990    1.2366   -0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0671    0.9926    0.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9651    0.3893    1.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7444    0.0243    2.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5936    0.2665    1.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6845    0.8738    0.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2509   -0.8016   -2.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6145   -1.1757   -2.8346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5759   -0.7958   -2.3861 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8034   -3.6554    1.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8323   -2.6161    1.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0311   -1.9571   -0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8077   -0.2318    2.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3531   -0.6936    1.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4217    1.2875   -1.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2153    0.0998   -1.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3026   -1.0388    0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2272    1.6847   -1.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553    1.3913    0.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9702    2.2210   -2.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4690    2.1594   -1.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0333    1.2863    0.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9044    0.2088    2.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7344   -0.4458    3.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6106    0.0023    2.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8967   -0.6953   -3.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  2  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 10 21  1  0
 21 22  2  0
 21 23  1  0
 20 12  1  0
 20 15  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  6 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 13 34  1  0
 14 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 23 40  1  0
M  END


  Mrv1652304062013312D          

 23 24  0  0  0  0            999 V2000
    0.7732   -0.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0509   -0.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0349    0.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7413    1.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4636    0.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4795   -0.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0659    1.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7159    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8972    2.0009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8761    1.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4161    1.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1461    2.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3360    2.7591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6862    3.2269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2263    1.6678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7664    2.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4963    3.0710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5765    2.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8465    1.3559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1166    2.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9267    2.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4668    3.2269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1968    1.8237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028764

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CC(O)=O)C(=O)NC(CC1=CNC2=CC=CC=C12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H17N3O5/c16-10(6-13(19)20)14(21)18-12(15(22)23)5-8-7-17-11-4-2-1-3-9(8)11/h1-4,7,10,12,17H,5-6,16H2,(H,18,21)(H,19,20)(H,22,23)

> <INCHI_KEY>
ZARXTZFGQZBYFO-UHFFFAOYSA-N

> <FORMULA>
C15H17N3O5

> <MOLECULAR_WEIGHT>
319.3126

> <EXACT_MASS>
319.116820669

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
31.611786536935718

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-amino-3-{[1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl}propanoic acid

> <ALOGPS_LOGP>
-1.59

> <JCHEM_LOGP>
-2.6148858631315988

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.945123354006499

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.253055898582538

> <JCHEM_PKA_STRONGEST_BASIC>
8.526489824613519

> <JCHEM_POLAR_SURFACE_AREA>
145.51

> <JCHEM_REFRACTIVITY>
79.5356

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-amino-3-{[1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028764
     RDKit          3D
Aspartyl-Tryptophan
 40 41  0  0  0  0  0  0  0  0999 V2000
    3.8164   -2.7311    1.5117 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5619   -1.6390    0.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2989   -0.4485    1.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1526    0.7522    0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4452    1.7204    0.6145 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8674    0.7718   -0.9215 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1370   -1.4095    0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3087   -2.0860    1.0642 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5799   -0.4927   -0.5590 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429   -0.3726   -0.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2691    1.0589   -0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7189    1.2430   -0.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3868    1.8133   -1.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6956    1.8026   -1.2820 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990    1.2366   -0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0671    0.9926    0.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9651    0.3893    1.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7444    0.0243    2.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5936    0.2665    1.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6845    0.8738    0.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2509   -0.8016   -2.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6145   -1.1757   -2.8346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5759   -0.7958   -2.3861 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8034   -3.6554    1.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8323   -2.6161    1.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0311   -1.9571   -0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8077   -0.2318    2.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3531   -0.6936    1.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4217    1.2875   -1.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2153    0.0998   -1.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3026   -1.0388    0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2272    1.6847   -1.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553    1.3913    0.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9702    2.2210   -2.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4690    2.1594   -1.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0333    1.2863    0.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9044    0.2088    2.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7344   -0.4458    3.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6106    0.0023    2.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8967   -0.6953   -3.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  2  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 10 21  1  0
 21 22  2  0
 21 23  1  0
 20 12  1  0
 20 15  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  6 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 13 34  1  0
 14 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 23 40  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       1.443  -0.857   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.095  -0.113   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.065   1.427   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.384   2.223   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.732   1.479   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.762  -0.061   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.856   2.531   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.203   3.926   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       1.675   3.735   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       5.369   2.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.377   3.404   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.873   4.859   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.361   5.150   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       6.881   6.024   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0       7.889   3.113   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       8.897   4.277   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       8.393   5.733   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      10.409   3.986   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      10.913   2.531   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      11.418   5.150   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.930   4.859   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      13.938   6.024   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      13.434   3.404   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    7   11                                                       
CONECT   11   10   12   15                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   11   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

COMPND    HMDB0028764
HETATM    1  N1  UNL     1       3.816  -2.731   1.512  1.00  0.00           N  
HETATM    2  C1  UNL     1       3.562  -1.639   0.565  1.00  0.00           C  
HETATM    3  C2  UNL     1       4.299  -0.448   1.110  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.153   0.752   0.291  1.00  0.00           C  
HETATM    5  O1  UNL     1       3.445   1.720   0.615  1.00  0.00           O  
HETATM    6  O2  UNL     1       4.867   0.772  -0.921  1.00  0.00           O  
HETATM    7  C4  UNL     1       2.137  -1.409   0.362  1.00  0.00           C  
HETATM    8  O3  UNL     1       1.309  -2.086   1.064  1.00  0.00           O  
HETATM    9  N2  UNL     1       1.580  -0.493  -0.559  1.00  0.00           N  
HETATM   10  C5  UNL     1       0.143  -0.373  -0.666  1.00  0.00           C  
HETATM   11  C6  UNL     1      -0.269   1.059  -0.382  1.00  0.00           C  
HETATM   12  C7  UNL     1      -1.719   1.243  -0.476  1.00  0.00           C  
HETATM   13  C8  UNL     1      -2.387   1.813  -1.534  1.00  0.00           C  
HETATM   14  N3  UNL     1      -3.696   1.803  -1.282  1.00  0.00           N  
HETATM   15  C9  UNL     1      -3.899   1.237  -0.079  1.00  0.00           C  
HETATM   16  C10 UNL     1      -5.067   0.993   0.626  1.00  0.00           C  
HETATM   17  C11 UNL     1      -4.965   0.389   1.849  1.00  0.00           C  
HETATM   18  C12 UNL     1      -3.744   0.024   2.389  1.00  0.00           C  
HETATM   19  C13 UNL     1      -2.594   0.266   1.690  1.00  0.00           C  
HETATM   20  C14 UNL     1      -2.685   0.874   0.455  1.00  0.00           C  
HETATM   21  C15 UNL     1      -0.251  -0.802  -2.013  1.00  0.00           C  
HETATM   22  O4  UNL     1       0.614  -1.176  -2.835  1.00  0.00           O  
HETATM   23  O5  UNL     1      -1.576  -0.796  -2.386  1.00  0.00           O  
HETATM   24  H1  UNL     1       3.803  -3.655   1.026  1.00  0.00           H  
HETATM   25  H2  UNL     1       4.832  -2.616   1.802  1.00  0.00           H  
HETATM   26  H3  UNL     1       4.031  -1.957  -0.404  1.00  0.00           H  
HETATM   27  H4  UNL     1       3.808  -0.232   2.107  1.00  0.00           H  
HETATM   28  H5  UNL     1       5.353  -0.694   1.369  1.00  0.00           H  
HETATM   29  H6  UNL     1       4.422   1.287  -1.679  1.00  0.00           H  
HETATM   30  H7  UNL     1       2.215   0.100  -1.169  1.00  0.00           H  
HETATM   31  H8  UNL     1      -0.303  -1.039   0.112  1.00  0.00           H  
HETATM   32  H9  UNL     1       0.227   1.685  -1.154  1.00  0.00           H  
HETATM   33  H10 UNL     1       0.155   1.391   0.582  1.00  0.00           H  
HETATM   34  H11 UNL     1      -1.970   2.221  -2.448  1.00  0.00           H  
HETATM   35  H12 UNL     1      -4.469   2.159  -1.884  1.00  0.00           H  
HETATM   36  H13 UNL     1      -6.033   1.286   0.188  1.00  0.00           H  
HETATM   37  H14 UNL     1      -5.904   0.209   2.385  1.00  0.00           H  
HETATM   38  H15 UNL     1      -3.734  -0.446   3.354  1.00  0.00           H  
HETATM   39  H16 UNL     1      -1.611   0.002   2.062  1.00  0.00           H  
HETATM   40  H17 UNL     1      -1.897  -0.695  -3.340  1.00  0.00           H  
CONECT    1    2   24   25
CONECT    2    3    7   26
CONECT    3    4   27   28
CONECT    4    5    5    6
CONECT    6   29
CONECT    7    8    8    9
CONECT    9   10   30
CONECT   10   11   21   31
CONECT   11   12   32   33
CONECT   12   13   13   20
CONECT   13   14   34
CONECT   14   15   35
CONECT   15   16   16   20
CONECT   16   17   36
CONECT   17   18   18   37
CONECT   18   19   38
CONECT   19   20   20   39
CONECT   21   22   22   23
CONECT   23   40
END

HMDB0028764
     RDKit          3D
Aspartyl-Tryptophan
 40 41  0  0  0  0  0  0  0  0999 V2000
    3.8164   -2.7311    1.5117 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5619   -1.6390    0.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2989   -0.4485    1.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1526    0.7522    0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4452    1.7204    0.6145 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8674    0.7718   -0.9215 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1370   -1.4095    0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3087   -2.0860    1.0642 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5799   -0.4927   -0.5590 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429   -0.3726   -0.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2691    1.0589   -0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7189    1.2430   -0.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3868    1.8133   -1.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6956    1.8026   -1.2820 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990    1.2366   -0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0671    0.9926    0.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9651    0.3893    1.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7444    0.0243    2.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5936    0.2665    1.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6845    0.8738    0.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2509   -0.8016   -2.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6145   -1.1757   -2.8346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5759   -0.7958   -2.3861 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8034   -3.6554    1.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8323   -2.6161    1.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0311   -1.9571   -0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8077   -0.2318    2.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3531   -0.6936    1.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4217    1.2875   -1.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2153    0.0998   -1.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3026   -1.0388    0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2272    1.6847   -1.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553    1.3913    0.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9702    2.2210   -2.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4690    2.1594   -1.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0333    1.2863    0.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9044    0.2088    2.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7344   -0.4458    3.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6106    0.0023    2.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8967   -0.6953   -3.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  2  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 10 21  1  0
 21 22  2  0
 21 23  1  0
 20 12  1  0
 20 15  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  6 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 13 34  1  0
 14 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 23 40  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Asp-TRP	HMDB
Aspartate tryptophan dipeptide	HMDB
Aspartate-tryptophan dipeptide	HMDB
Aspartyltryptophan	HMDB
D-W Dipeptide	HMDB
DW Dipeptide	HMDB
L-Aspartyl-L-tryptophan	HMDB
3-Amino-3-{[1-carboxy-2-(1H-indol-3-yl)ethyl]-C-hydroxycarbonimidoyl}propanoate	HMDB

Chemical Formula

C₁₅H₁₇N₃O₅

Average Molecular Weight

319.3126

Monoisotopic Molecular Weight

319.116820669

IUPAC Name

3-amino-3-{[1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl}propanoic acid

Traditional Name

3-amino-3-{[1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl}propanoic acid

CAS Registry Number

Not Available

SMILES

NC(CC(O)=O)C(=O)NC(CC1=CNC2=CC=CC=C12)C(O)=O

InChI Identifier

InChI=1S/C15H17N3O5/c16-10(6-13(19)20)14(21)18-12(15(22)23)5-8-7-17-11-4-2-1-3-9(8)11/h1-4,7,10,12,17H,5-6,16H2,(H,18,21)(H,19,20)(H,22,23)

InChI Key

ZARXTZFGQZBYFO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Aspartic acid or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
3-alkylindole
Indole
Indole or derivatives
Dicarboxylic acid or derivatives
Fatty amide
N-acyl-amine
Fatty acyl
Benzenoid
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Secondary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Amino acid
Organoheterocyclic compound
Azacycle
Carboxylic acid
Primary amine
Hydrocarbon derivative
Primary aliphatic amine
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Organonitrogen compound
Carbonyl group
Organooxygen compound
Amine
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Feces (PMID: 25037050)

Source

Endogenous

Endogenous (HMDB: HMDB0028764)

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

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	-2.37	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.45 g/L	ALOGPS
logP	-1.6	ALOGPS
logP	-2.6	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	3.25	ChemAxon
pKa (Strongest Basic)	8.53	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	145.51 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	79.54 m³·mol⁻¹	ChemAxon
Polarizability	31.61 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	173.343	31661259
DarkChem	[M-H]-	169.234	31661259
DeepCCS	[M-2H]-	200.23	30932474
DeepCCS	[M+Na]+	175.795	30932474
AllCCS	[M+H]+	172.7	32859911
AllCCS	[M+H-H2O]+	169.7	32859911
AllCCS	[M+NH4]+	175.4	32859911
AllCCS	[M+Na]+	176.2	32859911
AllCCS	[M-H]-	173.3	32859911
AllCCS	[M+Na-2H]-	173.2	32859911
AllCCS	[M+HCOO]-	173.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Aspartyl-Tryptophan	NC(CC(O)=O)C(=O)NC(CC1=CNC2=CC=CC=C12)C(O)=O	4325.4	Standard polar	33892256
Aspartyl-Tryptophan	NC(CC(O)=O)C(=O)NC(CC1=CNC2=CC=CC=C12)C(O)=O	2355.7	Standard non polar	33892256
Aspartyl-Tryptophan	NC(CC(O)=O)C(=O)NC(CC1=CNC2=CC=CC=C12)C(O)=O	3265.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Aspartyl-Tryptophan,1TMS,isomer #1	C[Si](C)(C)OC(=O)CC(N)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O	3160.3	Semi standard non polar	33892256
Aspartyl-Tryptophan,1TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)C(N)CC(=O)O	3166.9	Semi standard non polar	33892256
Aspartyl-Tryptophan,1TMS,isomer #3	C[Si](C)(C)NC(CC(=O)O)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O	3171.6	Semi standard non polar	33892256
Aspartyl-Tryptophan,1TMS,isomer #4	C[Si](C)(C)N(C(=O)C(N)CC(=O)O)C(CC1=C[NH]C2=CC=CC=C12)C(=O)O	3182.8	Semi standard non polar	33892256
Aspartyl-Tryptophan,1TMS,isomer #5	C[Si](C)(C)N1C=C(CC(NC(=O)C(N)CC(=O)O)C(=O)O)C2=CC=CC=C21	3163.6	Semi standard non polar	33892256
Aspartyl-Tryptophan,2TMS,isomer #1	C[Si](C)(C)OC(=O)CC(N)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C	3080.1	Semi standard non polar	33892256
Aspartyl-Tryptophan,2TMS,isomer #10	C[Si](C)(C)NC(CC(=O)O)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	3178.8	Semi standard non polar	33892256
Aspartyl-Tryptophan,2TMS,isomer #11	C[Si](C)(C)N(C(=O)C(N)CC(=O)O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	3123.4	Semi standard non polar	33892256
Aspartyl-Tryptophan,2TMS,isomer #2	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O	3120.6	Semi standard non polar	33892256
Aspartyl-Tryptophan,2TMS,isomer #3	C[Si](C)(C)OC(=O)CC(N)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	3083.6	Semi standard non polar	33892256
Aspartyl-Tryptophan,2TMS,isomer #4	C[Si](C)(C)OC(=O)CC(N)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	3134.1	Semi standard non polar	33892256
Aspartyl-Tryptophan,2TMS,isomer #5	C[Si](C)(C)NC(CC(=O)O)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C	3128.8	Semi standard non polar	33892256
Aspartyl-Tryptophan,2TMS,isomer #6	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NC(=O)C(N)CC(=O)O	3112.4	Semi standard non polar	33892256
Aspartyl-Tryptophan,2TMS,isomer #7	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C	3084.2	Semi standard non polar	33892256
Aspartyl-Tryptophan,2TMS,isomer #8	C[Si](C)(C)N(C(CC(=O)O)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	3269.6	Semi standard non polar	33892256
Aspartyl-Tryptophan,2TMS,isomer #9	C[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	3153.6	Semi standard non polar	33892256
Aspartyl-Tryptophan,3TMS,isomer #1	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C	3075.8	Semi standard non polar	33892256
Aspartyl-Tryptophan,3TMS,isomer #1	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C	2900.8	Standard non polar	33892256
Aspartyl-Tryptophan,3TMS,isomer #10	C[Si](C)(C)NC(CC(=O)O)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C	3099.1	Semi standard non polar	33892256
Aspartyl-Tryptophan,3TMS,isomer #10	C[Si](C)(C)NC(CC(=O)O)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C	2927.6	Standard non polar	33892256
Aspartyl-Tryptophan,3TMS,isomer #11	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C	3024.6	Semi standard non polar	33892256
Aspartyl-Tryptophan,3TMS,isomer #11	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C	2927.8	Standard non polar	33892256
Aspartyl-Tryptophan,3TMS,isomer #12	C[Si](C)(C)N(C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(CC1=C[NH]C2=CC=CC=C12)C(=O)O	3261.1	Semi standard non polar	33892256
Aspartyl-Tryptophan,3TMS,isomer #12	C[Si](C)(C)N(C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(CC1=C[NH]C2=CC=CC=C12)C(=O)O	3085.1	Standard non polar	33892256
Aspartyl-Tryptophan,3TMS,isomer #13	C[Si](C)(C)N(C(CC(=O)O)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	3248.0	Semi standard non polar	33892256
Aspartyl-Tryptophan,3TMS,isomer #13	C[Si](C)(C)N(C(CC(=O)O)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	3074.8	Standard non polar	33892256
Aspartyl-Tryptophan,3TMS,isomer #14	C[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	3125.7	Semi standard non polar	33892256
Aspartyl-Tryptophan,3TMS,isomer #14	C[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	3024.3	Standard non polar	33892256
Aspartyl-Tryptophan,3TMS,isomer #2	C[Si](C)(C)OC(=O)CC(N)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3027.6	Semi standard non polar	33892256
Aspartyl-Tryptophan,3TMS,isomer #2	C[Si](C)(C)OC(=O)CC(N)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2920.6	Standard non polar	33892256
Aspartyl-Tryptophan,3TMS,isomer #3	C[Si](C)(C)OC(=O)CC(N)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C	3051.3	Semi standard non polar	33892256
Aspartyl-Tryptophan,3TMS,isomer #3	C[Si](C)(C)OC(=O)CC(N)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C	2860.6	Standard non polar	33892256
Aspartyl-Tryptophan,3TMS,isomer #4	C[Si](C)(C)OC(=O)CC(C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3216.5	Semi standard non polar	33892256
Aspartyl-Tryptophan,3TMS,isomer #4	C[Si](C)(C)OC(=O)CC(C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3046.8	Standard non polar	33892256
Aspartyl-Tryptophan,3TMS,isomer #5	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	3078.3	Semi standard non polar	33892256
Aspartyl-Tryptophan,3TMS,isomer #5	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	3004.0	Standard non polar	33892256
Aspartyl-Tryptophan,3TMS,isomer #6	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	3104.1	Semi standard non polar	33892256
Aspartyl-Tryptophan,3TMS,isomer #6	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	2962.2	Standard non polar	33892256
Aspartyl-Tryptophan,3TMS,isomer #7	C[Si](C)(C)OC(=O)CC(N)C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	3020.3	Semi standard non polar	33892256
Aspartyl-Tryptophan,3TMS,isomer #7	C[Si](C)(C)OC(=O)CC(N)C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	2947.2	Standard non polar	33892256
Aspartyl-Tryptophan,3TMS,isomer #8	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3202.6	Semi standard non polar	33892256
Aspartyl-Tryptophan,3TMS,isomer #8	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3008.2	Standard non polar	33892256
Aspartyl-Tryptophan,3TMS,isomer #9	C[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3092.9	Semi standard non polar	33892256
Aspartyl-Tryptophan,3TMS,isomer #9	C[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2964.8	Standard non polar	33892256
Aspartyl-Tryptophan,4TMS,isomer #1	C[Si](C)(C)OC(=O)CC(C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3161.5	Semi standard non polar	33892256
Aspartyl-Tryptophan,4TMS,isomer #1	C[Si](C)(C)OC(=O)CC(C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3041.2	Standard non polar	33892256
Aspartyl-Tryptophan,4TMS,isomer #10	C[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3080.2	Semi standard non polar	33892256
Aspartyl-Tryptophan,4TMS,isomer #10	C[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3008.5	Standard non polar	33892256
Aspartyl-Tryptophan,4TMS,isomer #11	C[Si](C)(C)N(C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	3275.6	Semi standard non polar	33892256
Aspartyl-Tryptophan,4TMS,isomer #11	C[Si](C)(C)N(C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	3143.3	Standard non polar	33892256
Aspartyl-Tryptophan,4TMS,isomer #2	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3080.4	Semi standard non polar	33892256
Aspartyl-Tryptophan,4TMS,isomer #2	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2994.1	Standard non polar	33892256
Aspartyl-Tryptophan,4TMS,isomer #3	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C	3058.9	Semi standard non polar	33892256
Aspartyl-Tryptophan,4TMS,isomer #3	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C	2935.8	Standard non polar	33892256
Aspartyl-Tryptophan,4TMS,isomer #4	C[Si](C)(C)OC(=O)CC(N)C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3000.6	Semi standard non polar	33892256
Aspartyl-Tryptophan,4TMS,isomer #4	C[Si](C)(C)OC(=O)CC(N)C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2941.6	Standard non polar	33892256
Aspartyl-Tryptophan,4TMS,isomer #5	C[Si](C)(C)OC(=O)CC(C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3213.9	Semi standard non polar	33892256
Aspartyl-Tryptophan,4TMS,isomer #5	C[Si](C)(C)OC(=O)CC(C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3131.8	Standard non polar	33892256
Aspartyl-Tryptophan,4TMS,isomer #6	C[Si](C)(C)OC(=O)CC(C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3211.5	Semi standard non polar	33892256
Aspartyl-Tryptophan,4TMS,isomer #6	C[Si](C)(C)OC(=O)CC(C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3090.6	Standard non polar	33892256
Aspartyl-Tryptophan,4TMS,isomer #7	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	3068.1	Semi standard non polar	33892256
Aspartyl-Tryptophan,4TMS,isomer #7	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	3032.7	Standard non polar	33892256
Aspartyl-Tryptophan,4TMS,isomer #8	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NC(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3188.5	Semi standard non polar	33892256
Aspartyl-Tryptophan,4TMS,isomer #8	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NC(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3059.7	Standard non polar	33892256
Aspartyl-Tryptophan,4TMS,isomer #9	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3232.6	Semi standard non polar	33892256
Aspartyl-Tryptophan,4TMS,isomer #9	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3099.9	Standard non polar	33892256
Aspartyl-Tryptophan,5TMS,isomer #1	C[Si](C)(C)OC(=O)CC(C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3222.9	Semi standard non polar	33892256
Aspartyl-Tryptophan,5TMS,isomer #1	C[Si](C)(C)OC(=O)CC(C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3131.1	Standard non polar	33892256
Aspartyl-Tryptophan,5TMS,isomer #2	C[Si](C)(C)OC(=O)CC(C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3160.3	Semi standard non polar	33892256
Aspartyl-Tryptophan,5TMS,isomer #2	C[Si](C)(C)OC(=O)CC(C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3068.3	Standard non polar	33892256
Aspartyl-Tryptophan,5TMS,isomer #3	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3070.7	Semi standard non polar	33892256
Aspartyl-Tryptophan,5TMS,isomer #3	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3023.9	Standard non polar	33892256
Aspartyl-Tryptophan,5TMS,isomer #4	C[Si](C)(C)OC(=O)CC(C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3244.0	Semi standard non polar	33892256
Aspartyl-Tryptophan,5TMS,isomer #4	C[Si](C)(C)OC(=O)CC(C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3155.9	Standard non polar	33892256
Aspartyl-Tryptophan,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3258.6	Semi standard non polar	33892256
Aspartyl-Tryptophan,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3132.7	Standard non polar	33892256
Aspartyl-Tryptophan,6TMS,isomer #1	C[Si](C)(C)OC(=O)CC(C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3255.0	Semi standard non polar	33892256
Aspartyl-Tryptophan,6TMS,isomer #1	C[Si](C)(C)OC(=O)CC(C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3152.3	Standard non polar	33892256
Aspartyl-Tryptophan,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(N)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O	3460.6	Semi standard non polar	33892256
Aspartyl-Tryptophan,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)C(N)CC(=O)O	3469.7	Semi standard non polar	33892256
Aspartyl-Tryptophan,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O	3422.1	Semi standard non polar	33892256
Aspartyl-Tryptophan,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)C(N)CC(=O)O)C(CC1=C[NH]C2=CC=CC=C12)C(=O)O	3476.8	Semi standard non polar	33892256
Aspartyl-Tryptophan,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N1C=C(CC(NC(=O)C(N)CC(=O)O)C(=O)O)C2=CC=CC=C21	3431.4	Semi standard non polar	33892256
Aspartyl-Tryptophan,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(N)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3636.8	Semi standard non polar	33892256
Aspartyl-Tryptophan,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	3646.6	Semi standard non polar	33892256
Aspartyl-Tryptophan,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C(=O)C(N)CC(=O)O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	3668.5	Semi standard non polar	33892256
Aspartyl-Tryptophan,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O	3672.5	Semi standard non polar	33892256
Aspartyl-Tryptophan,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC(N)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3660.0	Semi standard non polar	33892256
Aspartyl-Tryptophan,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CC(N)C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	3652.0	Semi standard non polar	33892256
Aspartyl-Tryptophan,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3667.9	Semi standard non polar	33892256
Aspartyl-Tryptophan,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)NC(=O)C(N)CC(=O)O	3631.4	Semi standard non polar	33892256
Aspartyl-Tryptophan,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C(C)(C)C	3661.1	Semi standard non polar	33892256
Aspartyl-Tryptophan,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C(CC(=O)O)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3769.2	Semi standard non polar	33892256
Aspartyl-Tryptophan,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3690.2	Semi standard non polar	33892256
Aspartyl-Tryptophan,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3813.9	Semi standard non polar	33892256
Aspartyl-Tryptophan,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3497.6	Standard non polar	33892256
Aspartyl-Tryptophan,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3779.8	Semi standard non polar	33892256
Aspartyl-Tryptophan,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3473.4	Standard non polar	33892256
Aspartyl-Tryptophan,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C(C)(C)C	3797.2	Semi standard non polar	33892256
Aspartyl-Tryptophan,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C(C)(C)C	3461.1	Standard non polar	33892256
Aspartyl-Tryptophan,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(C(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CC1=C[NH]C2=CC=CC=C12)C(=O)O	4010.9	Semi standard non polar	33892256
Aspartyl-Tryptophan,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(C(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CC1=C[NH]C2=CC=CC=C12)C(=O)O	3606.4	Standard non polar	33892256
Aspartyl-Tryptophan,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N(C(CC(=O)O)C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3995.3	Semi standard non polar	33892256
Aspartyl-Tryptophan,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N(C(CC(=O)O)C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3573.4	Standard non polar	33892256
Aspartyl-Tryptophan,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3875.9	Semi standard non polar	33892256
Aspartyl-Tryptophan,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3527.8	Standard non polar	33892256
Aspartyl-Tryptophan,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC(N)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3795.7	Semi standard non polar	33892256
Aspartyl-Tryptophan,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC(N)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3502.5	Standard non polar	33892256
Aspartyl-Tryptophan,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC(N)C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3735.8	Semi standard non polar	33892256
Aspartyl-Tryptophan,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC(N)C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3425.4	Standard non polar	33892256
Aspartyl-Tryptophan,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3997.1	Semi standard non polar	33892256
Aspartyl-Tryptophan,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3591.9	Standard non polar	33892256
Aspartyl-Tryptophan,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3866.7	Semi standard non polar	33892256
Aspartyl-Tryptophan,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3561.6	Standard non polar	33892256
Aspartyl-Tryptophan,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	3794.7	Semi standard non polar	33892256
Aspartyl-Tryptophan,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	3499.8	Standard non polar	33892256
Aspartyl-Tryptophan,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CC(N)C(=O)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3789.1	Semi standard non polar	33892256
Aspartyl-Tryptophan,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CC(N)C(=O)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3460.4	Standard non polar	33892256
Aspartyl-Tryptophan,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3979.5	Semi standard non polar	33892256
Aspartyl-Tryptophan,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3556.2	Standard non polar	33892256
Aspartyl-Tryptophan,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3863.1	Semi standard non polar	33892256
Aspartyl-Tryptophan,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3543.6	Standard non polar	33892256
Aspartyl-Tryptophan,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)NC(CC1=C[NH]C2=CC=CC=C12)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	4133.7	Semi standard non polar	33892256
Aspartyl-Tryptophan,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)NC(CC1=C[NH]C2=CC=CC=C12)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	3749.3	Standard non polar	33892256
Aspartyl-Tryptophan,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3945.8	Semi standard non polar	33892256
Aspartyl-Tryptophan,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3676.1	Standard non polar	33892256
Aspartyl-Tryptophan,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	4183.3	Semi standard non polar	33892256
Aspartyl-Tryptophan,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	3739.1	Standard non polar	33892256
Aspartyl-Tryptophan,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3978.9	Semi standard non polar	33892256
Aspartyl-Tryptophan,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3729.6	Standard non polar	33892256
Aspartyl-Tryptophan,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3861.7	Semi standard non polar	33892256
Aspartyl-Tryptophan,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3617.5	Standard non polar	33892256
Aspartyl-Tryptophan,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CC(N)C(=O)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3859.7	Semi standard non polar	33892256
Aspartyl-Tryptophan,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CC(N)C(=O)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3618.8	Standard non polar	33892256
Aspartyl-Tryptophan,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)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	4177.6	Semi standard non polar	33892256
Aspartyl-Tryptophan,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)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	3805.3	Standard non polar	33892256
Aspartyl-Tryptophan,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4125.1	Semi standard non polar	33892256
Aspartyl-Tryptophan,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3734.7	Standard non polar	33892256
Aspartyl-Tryptophan,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3945.7	Semi standard non polar	33892256
Aspartyl-Tryptophan,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3679.4	Standard non polar	33892256
Aspartyl-Tryptophan,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)NC(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4102.5	Semi standard non polar	33892256
Aspartyl-Tryptophan,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)NC(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3700.4	Standard non polar	33892256
Aspartyl-Tryptophan,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4182.7	Semi standard non polar	33892256
Aspartyl-Tryptophan,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3782.5	Standard non polar	33892256
Aspartyl-Tryptophan,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4308.8	Semi standard non polar	33892256
Aspartyl-Tryptophan,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3970.8	Standard non polar	33892256
Aspartyl-Tryptophan,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)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	4213.5	Semi standard non polar	33892256
Aspartyl-Tryptophan,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)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	3856.7	Standard non polar	33892256
Aspartyl-Tryptophan,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4032.2	Semi standard non polar	33892256
Aspartyl-Tryptophan,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3824.3	Standard non polar	33892256
Aspartyl-Tryptophan,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)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	4309.4	Semi standard non polar	33892256
Aspartyl-Tryptophan,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)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	3912.6	Standard non polar	33892256
Aspartyl-Tryptophan,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N(C(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4301.1	Semi standard non polar	33892256
Aspartyl-Tryptophan,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N(C(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3903.5	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Aspartyl-Tryptophan GC-MS (Non-derivatized) - 70eV, Positive	splash10-000f-9320000000-57d6f971a0c42be7237c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aspartyl-Tryptophan GC-MS (2 TMS) - 70eV, Positive	splash10-022c-9502200000-eadda0f9ce52fb9987da	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aspartyl-Tryptophan GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aspartyl-Tryptophan GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Tryptophan 10V, Positive-QTOF	splash10-0uk9-3249000000-29e0b4b25bb8ecda19a6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Tryptophan 20V, Positive-QTOF	splash10-05g0-9651000000-08d21d068a949827c2a0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Tryptophan 40V, Positive-QTOF	splash10-007o-9400000000-fa256ff7ca3d8f46cf7c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Tryptophan 10V, Negative-QTOF	splash10-0gi0-0159000000-892fe98c7299be7a2bac	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Tryptophan 20V, Negative-QTOF	splash10-0uk9-2794000000-7e7bf9133b40c0774f7e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Tryptophan 40V, Negative-QTOF	splash10-11w9-6920000000-ec25da94a31d03cc2a45	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Tryptophan 10V, Positive-QTOF	splash10-05g0-0459000000-274897b11838aa64aa7d	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Tryptophan 20V, Positive-QTOF	splash10-0a4r-2960000000-7aef94c32473da61ae22	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Tryptophan 40V, Positive-QTOF	splash10-01c3-6900000000-4d1888976261c70de3b1	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Tryptophan 10V, Negative-QTOF	splash10-0gb9-0119000000-94d5013afd5ce4079561	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Tryptophan 20V, Negative-QTOF	splash10-1090-5961000000-d6e311d97da00f7ca160	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Tryptophan 40V, Negative-QTOF	splash10-014l-2900000000-73a87f01607ff44459fc	2021-10-11	Wishart Lab	View Spectrum

NMR Spectra

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

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	25037050	details

Associated Disorders and Diseases

Disease References

Colorectal cancer
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

FDB111817

KNApSAcK ID

Not Available

Chemspider ID

8124537

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9948926

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

Not Available

Showing metabocard for Aspartyl-Tryptophan (HMDB0028764)

MOL for HMDB0028764 (Aspartyl-Tryptophan)

3D MOL for HMDB0028764 (Aspartyl-Tryptophan)

3D SDF for HMDB0028764 (Aspartyl-Tryptophan)

3D-SDF for HMDB0028764 (Aspartyl-Tryptophan)

PDB for HMDB0028764 (Aspartyl-Tryptophan)

3D PDB for HMDB0028764 (Aspartyl-Tryptophan)

SMILES for HMDB0028764 (Aspartyl-Tryptophan)

INCHI for HMDB0028764 (Aspartyl-Tryptophan)

Structure for HMDB0028764 (Aspartyl-Tryptophan)

3D Structure for HMDB0028764 (Aspartyl-Tryptophan)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra