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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:03:36 UTC

Update Date

2021-09-14 15:37:04 UTC

HMDB ID

HMDB0029079

Secondary Accession Numbers

HMDB29079

Metabolite Identification

Common Name

Tryptophyl-Aspartate

Description

Tryptophyl-Aspartate is a dipeptide composed of tryptophan and aspartate. 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

HMDB0029079
     RDKit          3D
Tryptophyl-Aspartate
 40 41  0  0  0  0  0  0  0  0999 V2000
   -0.7583   -2.5984    0.3313 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3141   -1.2230    0.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7872   -0.5394   -0.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2447   -0.5911   -1.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9952   -1.4008   -1.8283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3080   -1.1168   -1.6488 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4359   -0.1391   -0.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4979    0.5222   -0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2729    1.4901    0.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0018    1.8338    1.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9413    1.1828    0.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1548    0.1887   -0.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -1.1171    0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8052   -2.1992    0.2778 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8716    0.0876    0.4770 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3488    0.0528    0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7974    0.7769   -0.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2486    0.7844   -1.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0452    0.1507   -0.3199 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8429    1.5184   -2.0885 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8644    0.6891    1.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0536    1.1492    2.5065 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1964    0.8081    1.9522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4149   -3.0702   -0.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6320   -3.1231    1.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7434   -0.6974    1.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4078    0.5161   -0.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2463   -1.0388   -1.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6310   -2.1549   -2.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0722   -1.5874   -2.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5016    0.2759   -0.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0986    2.0236    1.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8242    2.6092    1.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9392    1.4379    0.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4352    1.0277    0.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6629   -0.9986    0.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2506    0.3800   -1.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3890    1.8210   -0.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5906    2.1737   -1.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6391    0.0954    2.5330 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  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  2 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 16 21  1  0
 21 22  2  0
 21 23  1  0
 12  4  1  0
 12  7  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  5 29  1  0
  6 30  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 20 39  1  0
 23 40  1  0
M  END

  Mrv1652304062014172D          

 23 24  0  0  0  0            999 V2000
   -6.2116   -2.1177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4971   -1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4971   -0.8802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7826   -2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0681   -1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3537   -2.1177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6392   -1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6392   -0.8802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9247   -2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9247   -2.9427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2103   -1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4958   -2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4095   -2.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3974   -3.1097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8099   -2.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2579   -1.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5128   -0.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3198   -0.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8718   -1.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6169   -2.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0681   -0.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3537   -0.4677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7826   -0.4677    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  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  1  0  0  0  0
 15 16  2  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
  5 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029079

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CC1=CNC2=C1C=CC=C2)C(=O)NC(CC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H17N3O5/c16-10(14(21)18-12(15(22)23)6-13(19)20)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>
PEEAINPHPNDNGE-UHFFFAOYSA-N

> <FORMULA>
C15H17N3O5

> <MOLECULAR_WEIGHT>
319.3126

> <EXACT_MASS>
319.116820669

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
31.503356732550998

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2-amino-3-(1H-indol-3-yl)propanamido]butanedioic acid

> <ALOGPS_LOGP>
-1.46

> <JCHEM_LOGP>
-2.3670582556859645

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.247289737873704

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.440846034408666

> <JCHEM_PKA_STRONGEST_BASIC>
7.9600362505879705

> <JCHEM_POLAR_SURFACE_AREA>
145.51

> <JCHEM_REFRACTIVITY>
79.5356

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.55e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-amino-3-(1H-indol-3-yl)propanamido]butanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029079
     RDKit          3D
Tryptophyl-Aspartate
 40 41  0  0  0  0  0  0  0  0999 V2000
   -0.7583   -2.5984    0.3313 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3141   -1.2230    0.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7872   -0.5394   -0.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2447   -0.5911   -1.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9952   -1.4008   -1.8283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3080   -1.1168   -1.6488 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4359   -0.1391   -0.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4979    0.5222   -0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2729    1.4901    0.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0018    1.8338    1.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9413    1.1828    0.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1548    0.1887   -0.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -1.1171    0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8052   -2.1992    0.2778 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8716    0.0876    0.4770 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3488    0.0528    0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7974    0.7769   -0.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2486    0.7844   -1.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0452    0.1507   -0.3199 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8429    1.5184   -2.0885 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8644    0.6891    1.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0536    1.1492    2.5065 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1964    0.8081    1.9522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4149   -3.0702   -0.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6320   -3.1231    1.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7434   -0.6974    1.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4078    0.5161   -0.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2463   -1.0388   -1.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6310   -2.1549   -2.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0722   -1.5874   -2.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5016    0.2759   -0.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0986    2.0236    1.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8242    2.6092    1.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9392    1.4379    0.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4352    1.0277    0.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6629   -0.9986    0.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2506    0.3800   -1.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3890    1.8210   -0.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5906    2.1737   -1.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6391    0.0954    2.5330 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  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  2 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 16 21  1  0
 21 22  2  0
 21 23  1  0
 12  4  1  0
 12  7  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  5 29  1  0
  6 30  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 20 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  O   UNK     0     -11.595  -3.953   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0     -10.261  -3.183   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0     -10.261  -1.643   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -8.928  -3.953   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.594  -3.183   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -6.260  -3.953   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -4.927  -3.183   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.927  -1.643   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.593  -3.953   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -3.593  -5.493   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -2.259  -3.183   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.925  -3.953   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.764  -5.485   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       0.742  -5.805   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       1.512  -4.471   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.481  -3.327   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.957  -1.862   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.464  -1.542   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.494  -2.686   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.018  -4.151   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -7.594  -1.643   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -6.260  -0.873   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -8.928  -0.873   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   21                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   12   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21    5   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

COMPND    HMDB0029079
HETATM    1  N1  UNL     1      -0.758  -2.598   0.331  1.00  0.00           N  
HETATM    2  C1  UNL     1      -0.314  -1.223   0.436  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.787  -0.539  -0.856  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.245  -0.591  -1.006  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.995  -1.401  -1.828  1.00  0.00           C  
HETATM    6  N2  UNL     1      -4.308  -1.117  -1.649  1.00  0.00           N  
HETATM    7  C5  UNL     1      -4.436  -0.139  -0.727  1.00  0.00           C  
HETATM    8  C6  UNL     1      -5.498   0.522  -0.172  1.00  0.00           C  
HETATM    9  C7  UNL     1      -5.273   1.490   0.765  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.002   1.834   1.180  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.941   1.183   0.634  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.155   0.189  -0.327  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.182  -1.117   0.394  1.00  0.00           C  
HETATM   14  O1  UNL     1       1.805  -2.199   0.278  1.00  0.00           O  
HETATM   15  N3  UNL     1       1.872   0.088   0.477  1.00  0.00           N  
HETATM   16  C12 UNL     1       3.349   0.053   0.423  1.00  0.00           C  
HETATM   17  C13 UNL     1       3.797   0.777  -0.836  1.00  0.00           C  
HETATM   18  C14 UNL     1       5.249   0.784  -1.044  1.00  0.00           C  
HETATM   19  O2  UNL     1       6.045   0.151  -0.320  1.00  0.00           O  
HETATM   20  O3  UNL     1       5.843   1.518  -2.089  1.00  0.00           O  
HETATM   21  C15 UNL     1       3.864   0.689   1.663  1.00  0.00           C  
HETATM   22  O4  UNL     1       3.054   1.149   2.507  1.00  0.00           O  
HETATM   23  O5  UNL     1       5.196   0.808   1.952  1.00  0.00           O  
HETATM   24  H1  UNL     1      -0.415  -3.070  -0.509  1.00  0.00           H  
HETATM   25  H2  UNL     1      -0.632  -3.123   1.220  1.00  0.00           H  
HETATM   26  H3  UNL     1      -0.743  -0.697   1.288  1.00  0.00           H  
HETATM   27  H4  UNL     1      -0.408   0.516  -0.768  1.00  0.00           H  
HETATM   28  H5  UNL     1      -0.246  -1.039  -1.680  1.00  0.00           H  
HETATM   29  H6  UNL     1      -2.631  -2.155  -2.521  1.00  0.00           H  
HETATM   30  H7  UNL     1      -5.072  -1.587  -2.149  1.00  0.00           H  
HETATM   31  H8  UNL     1      -6.502   0.276  -0.475  1.00  0.00           H  
HETATM   32  H9  UNL     1      -6.099   2.024   1.215  1.00  0.00           H  
HETATM   33  H10 UNL     1      -3.824   2.609   1.930  1.00  0.00           H  
HETATM   34  H11 UNL     1      -1.939   1.438   0.946  1.00  0.00           H  
HETATM   35  H12 UNL     1       1.435   1.028   0.575  1.00  0.00           H  
HETATM   36  H13 UNL     1       3.663  -0.999   0.319  1.00  0.00           H  
HETATM   37  H14 UNL     1       3.251   0.380  -1.726  1.00  0.00           H  
HETATM   38  H15 UNL     1       3.389   1.821  -0.711  1.00  0.00           H  
HETATM   39  H16 UNL     1       6.591   2.174  -1.916  1.00  0.00           H  
HETATM   40  H17 UNL     1       5.639   0.095   2.533  1.00  0.00           H  
CONECT    1    2   24   25
CONECT    2    3   13   26
CONECT    3    4   27   28
CONECT    4    5    5   12
CONECT    5    6   29
CONECT    6    7   30
CONECT    7    8    8   12
CONECT    8    9   31
CONECT    9   10   10   32
CONECT   10   11   33
CONECT   11   12   12   34
CONECT   13   14   14   15
CONECT   15   16   35
CONECT   16   17   21   36
CONECT   17   18   37   38
CONECT   18   19   19   20
CONECT   20   39
CONECT   21   22   22   23
CONECT   23   40
END

HMDB0029079
     RDKit          3D
Tryptophyl-Aspartate
 40 41  0  0  0  0  0  0  0  0999 V2000
   -0.7583   -2.5984    0.3313 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3141   -1.2230    0.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7872   -0.5394   -0.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2447   -0.5911   -1.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9952   -1.4008   -1.8283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3080   -1.1168   -1.6488 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4359   -0.1391   -0.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4979    0.5222   -0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2729    1.4901    0.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0018    1.8338    1.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9413    1.1828    0.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1548    0.1887   -0.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -1.1171    0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8052   -2.1992    0.2778 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8716    0.0876    0.4770 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3488    0.0528    0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7974    0.7769   -0.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2486    0.7844   -1.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0452    0.1507   -0.3199 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8429    1.5184   -2.0885 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8644    0.6891    1.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0536    1.1492    2.5065 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1964    0.8081    1.9522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4149   -3.0702   -0.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6320   -3.1231    1.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7434   -0.6974    1.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4078    0.5161   -0.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2463   -1.0388   -1.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6310   -2.1549   -2.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0722   -1.5874   -2.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5016    0.2759   -0.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0986    2.0236    1.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8242    2.6092    1.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9392    1.4379    0.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4352    1.0277    0.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6629   -0.9986    0.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2506    0.3800   -1.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3890    1.8210   -0.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5906    2.1737   -1.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6391    0.0954    2.5330 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  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  2 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 16 21  1  0
 21 22  2  0
 21 23  1  0
 12  4  1  0
 12  7  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  5 29  1  0
  6 30  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 20 39  1  0
 23 40  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Tryptophyl-aspartic acid	Generator
L-Tryptophyl-L-aspartate	HMDB
TRP-Asp	HMDB
Tryptophan aspartate dipeptide	HMDB
Tryptophan-aspartate dipeptide	HMDB
Tryptophylaspartate	HMDB
W-D Dipeptide	HMDB
WD Dipeptide	HMDB
2-{[2-amino-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}butanedioate	HMDB

Chemical Formula

C₁₅H₁₇N₃O₅

Average Molecular Weight

319.3126

Monoisotopic Molecular Weight

319.116820669

IUPAC Name

2-[2-amino-3-(1H-indol-3-yl)propanamido]butanedioic acid

Traditional Name

2-[2-amino-3-(1H-indol-3-yl)propanamido]butanedioic acid

CAS Registry Number

Not Available

SMILES

NC(CC1=CNC2=C1C=CC=C2)C(=O)NC(CC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C15H17N3O5/c16-10(14(21)18-12(15(22)23)6-13(19)20)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

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0029079)

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	-2.61	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.36 g/L	ALOGPS
logP	-1.5	ALOGPS
logP	-2.4	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	3.44	ChemAxon
pKa (Strongest Basic)	7.96	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	31.5 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]+	174.057	31661259
DarkChem	[M-H]-	171.409	31661259
DeepCCS	[M+H]+	166.982	30932474
DeepCCS	[M-H]-	164.624	30932474
DeepCCS	[M-2H]-	197.51	30932474
DeepCCS	[M+Na]+	173.075	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
Tryptophyl-Aspartate	NC(CC1=CNC2=C1C=CC=C2)C(=O)NC(CC(O)=O)C(O)=O	4355.0	Standard polar	33892256
Tryptophyl-Aspartate	NC(CC1=CNC2=C1C=CC=C2)C(=O)NC(CC(O)=O)C(O)=O	2411.4	Standard non polar	33892256
Tryptophyl-Aspartate	NC(CC1=CNC2=C1C=CC=C2)C(=O)NC(CC(O)=O)C(O)=O	3275.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tryptophyl-Aspartate,1TMS,isomer #1	C[Si](C)(C)OC(=O)CC(NC(=O)C(N)CC1=C[NH]C2=CC=CC=C12)C(=O)O	3179.6	Semi standard non polar	33892256
Tryptophyl-Aspartate,1TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC(=O)O)NC(=O)C(N)CC1=C[NH]C2=CC=CC=C12	3180.4	Semi standard non polar	33892256
Tryptophyl-Aspartate,1TMS,isomer #3	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC(=O)O)C(=O)O	3201.9	Semi standard non polar	33892256
Tryptophyl-Aspartate,1TMS,isomer #4	C[Si](C)(C)N1C=C(CC(N)C(=O)NC(CC(=O)O)C(=O)O)C2=CC=CC=C21	3167.4	Semi standard non polar	33892256
Tryptophyl-Aspartate,1TMS,isomer #5	C[Si](C)(C)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)C(CC(=O)O)C(=O)O	3194.1	Semi standard non polar	33892256
Tryptophyl-Aspartate,2TMS,isomer #1	C[Si](C)(C)OC(=O)CC(NC(=O)C(N)CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C	3060.7	Semi standard non polar	33892256
Tryptophyl-Aspartate,2TMS,isomer #10	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C	3163.1	Semi standard non polar	33892256
Tryptophyl-Aspartate,2TMS,isomer #11	C[Si](C)(C)N(C(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(CC(=O)O)C(=O)O	3135.7	Semi standard non polar	33892256
Tryptophyl-Aspartate,2TMS,isomer #2	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O	3137.0	Semi standard non polar	33892256
Tryptophyl-Aspartate,2TMS,isomer #3	C[Si](C)(C)OC(=O)CC(C(=O)O)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	3111.5	Semi standard non polar	33892256
Tryptophyl-Aspartate,2TMS,isomer #4	C[Si](C)(C)OC(=O)CC(NC(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	3111.3	Semi standard non polar	33892256
Tryptophyl-Aspartate,2TMS,isomer #5	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC(=O)O)C(=O)O[Si](C)(C)C	3135.5	Semi standard non polar	33892256
Tryptophyl-Aspartate,2TMS,isomer #6	C[Si](C)(C)OC(=O)C(CC(=O)O)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	3118.4	Semi standard non polar	33892256
Tryptophyl-Aspartate,2TMS,isomer #7	C[Si](C)(C)OC(=O)C(CC(=O)O)NC(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12	3085.5	Semi standard non polar	33892256
Tryptophyl-Aspartate,2TMS,isomer #8	C[Si](C)(C)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC(=O)O)C(=O)O)[Si](C)(C)C	3271.9	Semi standard non polar	33892256
Tryptophyl-Aspartate,2TMS,isomer #9	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CC(=O)O)C(=O)O	3175.8	Semi standard non polar	33892256
Tryptophyl-Aspartate,3TMS,isomer #1	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3064.8	Semi standard non polar	33892256
Tryptophyl-Aspartate,3TMS,isomer #1	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2917.8	Standard non polar	33892256
Tryptophyl-Aspartate,3TMS,isomer #10	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3096.7	Semi standard non polar	33892256
Tryptophyl-Aspartate,3TMS,isomer #10	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2970.5	Standard non polar	33892256
Tryptophyl-Aspartate,3TMS,isomer #11	C[Si](C)(C)OC(=O)C(CC(=O)O)N(C(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	3047.7	Semi standard non polar	33892256
Tryptophyl-Aspartate,3TMS,isomer #11	C[Si](C)(C)OC(=O)C(CC(=O)O)N(C(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	2915.0	Standard non polar	33892256
Tryptophyl-Aspartate,3TMS,isomer #12	C[Si](C)(C)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CC(=O)O)C(=O)O)[Si](C)(C)C	3243.6	Semi standard non polar	33892256
Tryptophyl-Aspartate,3TMS,isomer #12	C[Si](C)(C)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CC(=O)O)C(=O)O)[Si](C)(C)C	3071.4	Standard non polar	33892256
Tryptophyl-Aspartate,3TMS,isomer #13	C[Si](C)(C)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(CC(=O)O)C(=O)O	3250.4	Semi standard non polar	33892256
Tryptophyl-Aspartate,3TMS,isomer #13	C[Si](C)(C)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(CC(=O)O)C(=O)O	3086.2	Standard non polar	33892256
Tryptophyl-Aspartate,3TMS,isomer #14	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C	3132.0	Semi standard non polar	33892256
Tryptophyl-Aspartate,3TMS,isomer #14	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C	3017.5	Standard non polar	33892256
Tryptophyl-Aspartate,3TMS,isomer #2	C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	3055.5	Semi standard non polar	33892256
Tryptophyl-Aspartate,3TMS,isomer #2	C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	2917.5	Standard non polar	33892256
Tryptophyl-Aspartate,3TMS,isomer #3	C[Si](C)(C)OC(=O)CC(NC(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C	3012.9	Semi standard non polar	33892256
Tryptophyl-Aspartate,3TMS,isomer #3	C[Si](C)(C)OC(=O)CC(NC(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C	2862.9	Standard non polar	33892256
Tryptophyl-Aspartate,3TMS,isomer #4	C[Si](C)(C)OC(=O)CC(NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3226.9	Semi standard non polar	33892256
Tryptophyl-Aspartate,3TMS,isomer #4	C[Si](C)(C)OC(=O)CC(NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3046.6	Standard non polar	33892256
Tryptophyl-Aspartate,3TMS,isomer #5	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O	3110.4	Semi standard non polar	33892256
Tryptophyl-Aspartate,3TMS,isomer #5	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O	2965.7	Standard non polar	33892256
Tryptophyl-Aspartate,3TMS,isomer #6	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3082.1	Semi standard non polar	33892256
Tryptophyl-Aspartate,3TMS,isomer #6	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3011.6	Standard non polar	33892256
Tryptophyl-Aspartate,3TMS,isomer #7	C[Si](C)(C)OC(=O)CC(C(=O)O)N(C(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	3039.6	Semi standard non polar	33892256
Tryptophyl-Aspartate,3TMS,isomer #7	C[Si](C)(C)OC(=O)CC(C(=O)O)N(C(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	2945.6	Standard non polar	33892256
Tryptophyl-Aspartate,3TMS,isomer #8	C[Si](C)(C)OC(=O)C(CC(=O)O)NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C	3208.7	Semi standard non polar	33892256
Tryptophyl-Aspartate,3TMS,isomer #8	C[Si](C)(C)OC(=O)C(CC(=O)O)NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C	3003.2	Standard non polar	33892256
Tryptophyl-Aspartate,3TMS,isomer #9	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CC(=O)O)C(=O)O[Si](C)(C)C	3092.1	Semi standard non polar	33892256
Tryptophyl-Aspartate,3TMS,isomer #9	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CC(=O)O)C(=O)O[Si](C)(C)C	2918.3	Standard non polar	33892256
Tryptophyl-Aspartate,4TMS,isomer #1	C[Si](C)(C)OC(=O)CC(NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3160.6	Semi standard non polar	33892256
Tryptophyl-Aspartate,4TMS,isomer #1	C[Si](C)(C)OC(=O)CC(NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3048.8	Standard non polar	33892256
Tryptophyl-Aspartate,4TMS,isomer #10	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3080.1	Semi standard non polar	33892256
Tryptophyl-Aspartate,4TMS,isomer #10	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3006.1	Standard non polar	33892256
Tryptophyl-Aspartate,4TMS,isomer #11	C[Si](C)(C)N(C(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(CC(=O)O)C(=O)O	3268.6	Semi standard non polar	33892256
Tryptophyl-Aspartate,4TMS,isomer #11	C[Si](C)(C)N(C(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(CC(=O)O)C(=O)O	3143.5	Standard non polar	33892256
Tryptophyl-Aspartate,4TMS,isomer #2	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3043.7	Semi standard non polar	33892256
Tryptophyl-Aspartate,4TMS,isomer #2	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2943.3	Standard non polar	33892256
Tryptophyl-Aspartate,4TMS,isomer #3	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3065.1	Semi standard non polar	33892256
Tryptophyl-Aspartate,4TMS,isomer #3	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3006.8	Standard non polar	33892256
Tryptophyl-Aspartate,4TMS,isomer #4	C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	3013.4	Semi standard non polar	33892256
Tryptophyl-Aspartate,4TMS,isomer #4	C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	2936.3	Standard non polar	33892256
Tryptophyl-Aspartate,4TMS,isomer #5	C[Si](C)(C)OC(=O)CC(C(=O)O)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3204.0	Semi standard non polar	33892256
Tryptophyl-Aspartate,4TMS,isomer #5	C[Si](C)(C)OC(=O)CC(C(=O)O)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3134.8	Standard non polar	33892256
Tryptophyl-Aspartate,4TMS,isomer #6	C[Si](C)(C)OC(=O)CC(NC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3209.9	Semi standard non polar	33892256
Tryptophyl-Aspartate,4TMS,isomer #6	C[Si](C)(C)OC(=O)CC(NC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3092.1	Standard non polar	33892256
Tryptophyl-Aspartate,4TMS,isomer #7	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3073.8	Semi standard non polar	33892256
Tryptophyl-Aspartate,4TMS,isomer #7	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3033.8	Standard non polar	33892256
Tryptophyl-Aspartate,4TMS,isomer #8	C[Si](C)(C)OC(=O)C(CC(=O)O)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3218.5	Semi standard non polar	33892256
Tryptophyl-Aspartate,4TMS,isomer #8	C[Si](C)(C)OC(=O)C(CC(=O)O)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3104.2	Standard non polar	33892256
Tryptophyl-Aspartate,4TMS,isomer #9	C[Si](C)(C)OC(=O)C(CC(=O)O)NC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C	3190.7	Semi standard non polar	33892256
Tryptophyl-Aspartate,4TMS,isomer #9	C[Si](C)(C)OC(=O)C(CC(=O)O)NC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C	3061.5	Standard non polar	33892256
Tryptophyl-Aspartate,5TMS,isomer #1	C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3204.1	Semi standard non polar	33892256
Tryptophyl-Aspartate,5TMS,isomer #1	C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3137.6	Standard non polar	33892256
Tryptophyl-Aspartate,5TMS,isomer #2	C[Si](C)(C)OC(=O)CC(NC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3170.1	Semi standard non polar	33892256
Tryptophyl-Aspartate,5TMS,isomer #2	C[Si](C)(C)OC(=O)CC(NC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3071.6	Standard non polar	33892256
Tryptophyl-Aspartate,5TMS,isomer #3	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3061.9	Semi standard non polar	33892256
Tryptophyl-Aspartate,5TMS,isomer #3	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3027.0	Standard non polar	33892256
Tryptophyl-Aspartate,5TMS,isomer #4	C[Si](C)(C)OC(=O)CC(C(=O)O)N(C(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3227.1	Semi standard non polar	33892256
Tryptophyl-Aspartate,5TMS,isomer #4	C[Si](C)(C)OC(=O)CC(C(=O)O)N(C(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3156.4	Standard non polar	33892256
Tryptophyl-Aspartate,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC(=O)O)N(C(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3238.7	Semi standard non polar	33892256
Tryptophyl-Aspartate,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC(=O)O)N(C(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3135.1	Standard non polar	33892256
Tryptophyl-Aspartate,6TMS,isomer #1	C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3241.7	Semi standard non polar	33892256
Tryptophyl-Aspartate,6TMS,isomer #1	C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3154.0	Standard non polar	33892256
Tryptophyl-Aspartate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(NC(=O)C(N)CC1=C[NH]C2=CC=CC=C12)C(=O)O	3492.3	Semi standard non polar	33892256
Tryptophyl-Aspartate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)NC(=O)C(N)CC1=C[NH]C2=CC=CC=C12	3494.1	Semi standard non polar	33892256
Tryptophyl-Aspartate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC(=O)O)C(=O)O	3444.2	Semi standard non polar	33892256
Tryptophyl-Aspartate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C=C(CC(N)C(=O)NC(CC(=O)O)C(=O)O)C2=CC=CC=C21	3434.2	Semi standard non polar	33892256
Tryptophyl-Aspartate,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)C(CC(=O)O)C(=O)O	3484.8	Semi standard non polar	33892256
Tryptophyl-Aspartate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(NC(=O)C(N)CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3644.2	Semi standard non polar	33892256
Tryptophyl-Aspartate,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	3701.9	Semi standard non polar	33892256
Tryptophyl-Aspartate,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C(=O)C(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(CC(=O)O)C(=O)O	3680.5	Semi standard non polar	33892256
Tryptophyl-Aspartate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3683.5	Semi standard non polar	33892256
Tryptophyl-Aspartate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3688.3	Semi standard non polar	33892256
Tryptophyl-Aspartate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CC(NC(=O)C(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	3644.4	Semi standard non polar	33892256
Tryptophyl-Aspartate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3671.6	Semi standard non polar	33892256
Tryptophyl-Aspartate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3683.1	Semi standard non polar	33892256
Tryptophyl-Aspartate,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)NC(=O)C(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12	3628.3	Semi standard non polar	33892256
Tryptophyl-Aspartate,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	3785.9	Semi standard non polar	33892256
Tryptophyl-Aspartate,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)NC(CC(=O)O)C(=O)O	3653.3	Semi standard non polar	33892256
Tryptophyl-Aspartate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3797.7	Semi standard non polar	33892256
Tryptophyl-Aspartate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3508.3	Standard non polar	33892256
Tryptophyl-Aspartate,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3865.5	Semi standard non polar	33892256
Tryptophyl-Aspartate,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3546.1	Standard non polar	33892256
Tryptophyl-Aspartate,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)N(C(=O)C(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3816.7	Semi standard non polar	33892256
Tryptophyl-Aspartate,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)N(C(=O)C(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3435.7	Standard non polar	33892256
Tryptophyl-Aspartate,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)NC(CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	4003.7	Semi standard non polar	33892256
Tryptophyl-Aspartate,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)NC(CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	3574.1	Standard non polar	33892256
Tryptophyl-Aspartate,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CC(=O)O)C(=O)O	4011.3	Semi standard non polar	33892256
Tryptophyl-Aspartate,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CC(=O)O)C(=O)O	3610.7	Standard non polar	33892256
Tryptophyl-Aspartate,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	3878.3	Semi standard non polar	33892256
Tryptophyl-Aspartate,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	3522.6	Standard non polar	33892256
Tryptophyl-Aspartate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3826.8	Semi standard non polar	33892256
Tryptophyl-Aspartate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3482.4	Standard non polar	33892256
Tryptophyl-Aspartate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC(NC(=O)C(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3717.2	Semi standard non polar	33892256
Tryptophyl-Aspartate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC(NC(=O)C(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3413.7	Standard non polar	33892256
Tryptophyl-Aspartate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CC(NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4008.6	Semi standard non polar	33892256
Tryptophyl-Aspartate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CC(NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3593.8	Standard non polar	33892256
Tryptophyl-Aspartate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3794.5	Semi standard non polar	33892256
Tryptophyl-Aspartate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3506.1	Standard non polar	33892256
Tryptophyl-Aspartate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3869.6	Semi standard non polar	33892256
Tryptophyl-Aspartate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3568.6	Standard non polar	33892256
Tryptophyl-Aspartate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O)N(C(=O)C(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3817.4	Semi standard non polar	33892256
Tryptophyl-Aspartate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O)N(C(=O)C(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3447.4	Standard non polar	33892256
Tryptophyl-Aspartate,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3987.2	Semi standard non polar	33892256
Tryptophyl-Aspartate,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3564.4	Standard non polar	33892256
Tryptophyl-Aspartate,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)NC(CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3778.0	Semi standard non polar	33892256
Tryptophyl-Aspartate,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)NC(CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3474.0	Standard non polar	33892256
Tryptophyl-Aspartate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(NC(=O)C(CC1=C[NH]C2=CC=CC=C12)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	4126.2	Semi standard non polar	33892256
Tryptophyl-Aspartate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(NC(=O)C(CC1=C[NH]C2=CC=CC=C12)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	3755.2	Standard non polar	33892256
Tryptophyl-Aspartate,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3944.7	Semi standard non polar	33892256
Tryptophyl-Aspartate,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3671.7	Standard non polar	33892256
Tryptophyl-Aspartate,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CC(=O)O)C(=O)O	4178.6	Semi standard non polar	33892256
Tryptophyl-Aspartate,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CC(=O)O)C(=O)O	3742.5	Standard non polar	33892256
Tryptophyl-Aspartate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3843.9	Semi standard non polar	33892256
Tryptophyl-Aspartate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3616.4	Standard non polar	33892256
Tryptophyl-Aspartate,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(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	3978.8	Semi standard non polar	33892256
Tryptophyl-Aspartate,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(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	3735.8	Standard non polar	33892256
Tryptophyl-Aspartate,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3891.3	Semi standard non polar	33892256
Tryptophyl-Aspartate,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3600.8	Standard non polar	33892256
Tryptophyl-Aspartate,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4175.6	Semi standard non polar	33892256
Tryptophyl-Aspartate,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3811.1	Standard non polar	33892256
Tryptophyl-Aspartate,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)CC(NC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4125.9	Semi standard non polar	33892256
Tryptophyl-Aspartate,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)CC(NC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3737.4	Standard non polar	33892256
Tryptophyl-Aspartate,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)N(C(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3946.4	Semi standard non polar	33892256
Tryptophyl-Aspartate,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)N(C(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3682.8	Standard non polar	33892256
Tryptophyl-Aspartate,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4179.8	Semi standard non polar	33892256
Tryptophyl-Aspartate,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3791.7	Standard non polar	33892256
Tryptophyl-Aspartate,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)NC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4104.5	Semi standard non polar	33892256
Tryptophyl-Aspartate,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)NC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3704.7	Standard non polar	33892256
Tryptophyl-Aspartate,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4302.7	Semi standard non polar	33892256
Tryptophyl-Aspartate,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3975.2	Standard non polar	33892256
Tryptophyl-Aspartate,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC(NC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)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	4210.3	Semi standard non polar	33892256
Tryptophyl-Aspartate,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC(NC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)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	3852.2	Standard non polar	33892256
Tryptophyl-Aspartate,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)N(C(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	4033.2	Semi standard non polar	33892256
Tryptophyl-Aspartate,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)N(C(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	3826.3	Standard non polar	33892256
Tryptophyl-Aspartate,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O)N(C(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4306.2	Semi standard non polar	33892256
Tryptophyl-Aspartate,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O)N(C(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3914.1	Standard non polar	33892256
Tryptophyl-Aspartate,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)N(C(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4300.2	Semi standard non polar	33892256
Tryptophyl-Aspartate,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)N(C(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3907.8	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Tryptophyl-Aspartate GC-MS (Non-derivatized) - 70eV, Positive	splash10-05ar-6941000000-e6b31fdf9baeea57d315	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tryptophyl-Aspartate GC-MS (2 TMS) - 70eV, Positive	splash10-00xs-9214700000-90042418e08e09571ab8	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tryptophyl-Aspartate 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 - Tryptophyl-Aspartate 10V, Positive-QTOF	splash10-0zmi-0549000000-f2a01304bfd1af1a43fa	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Aspartate 20V, Positive-QTOF	splash10-0abl-3920000000-c818659b647c9ceba2ea	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Aspartate 40V, Positive-QTOF	splash10-001l-2900000000-2867f98118bfe9aacc3f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Aspartate 10V, Negative-QTOF	splash10-01b9-0149000000-c3fc82fd77f033da9b6c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Aspartate 20V, Negative-QTOF	splash10-0zmr-2594000000-5e29c6f4e7598334ea22	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Aspartate 40V, Negative-QTOF	splash10-000i-7910000000-cefb2fcb89801511be8c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Aspartate 10V, Negative-QTOF	splash10-0uxr-0029000000-81d3996c2fd084707b1b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Aspartate 20V, Negative-QTOF	splash10-000i-8933000000-899c7d15a1174411c700	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Aspartate 40V, Negative-QTOF	splash10-00rf-7900000000-ddedbbb8af18f95449eb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Aspartate 10V, Positive-QTOF	splash10-00di-0329000000-28387af1e2708e2b2a85	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Aspartate 20V, Positive-QTOF	splash10-0006-0900000000-114919e4bb040d9df484	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Aspartate 40V, Positive-QTOF	splash10-0006-1900000000-b28701cc1e502d0932bb	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB112084

KNApSAcK ID

Not Available

Chemspider ID

16568399

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14717801

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

Joshi S, Ghosh I, Pokhrel S, Madler L, Nau WM: Interactions of amino acids and polypeptides with metal oxide nanoparticles probed by fluorescent indicator adsorption and displacement. ACS Nano. 2012 Jun 26;6(6):5668-79. doi: 10.1021/nn301669t. Epub 2012 May 22. [PubMed:22591378 ]

Showing metabocard for Tryptophyl-Aspartate (HMDB0029079)

MOL for HMDB0029079 (Tryptophyl-Aspartate)

3D MOL for HMDB0029079 (Tryptophyl-Aspartate)

3D SDF for HMDB0029079 (Tryptophyl-Aspartate)

3D-SDF for HMDB0029079 (Tryptophyl-Aspartate)

PDB for HMDB0029079 (Tryptophyl-Aspartate)

3D PDB for HMDB0029079 (Tryptophyl-Aspartate)

SMILES for HMDB0029079 (Tryptophyl-Aspartate)

INCHI for HMDB0029079 (Tryptophyl-Aspartate)

Structure for HMDB0029079 (Tryptophyl-Aspartate)

3D Structure for HMDB0029079 (Tryptophyl-Aspartate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra