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Showing metabocard for Tryptophanamide (HMDB0013318)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2009-11-30 15:52:52 UTC
Update Date2023-02-21 17:17:59 UTC
HMDB IDHMDB0013318
Secondary Accession Numbers
  • HMDB13318
Metabolite Identification
Common NameTryptophanamide
DescriptionTryptophanamide belongs to the class of organic compounds known as tryptamines and derivatives. Tryptamines and derivatives are compounds containing the tryptamine backbone, which is structurally characterized by an indole ring substituted at the 3-position by an ethanamine. Based on a literature review a significant number of articles have been published on Tryptophanamide.
Structure
Data?1676999879
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0013318 (Tryptophanamide)


  Mrv1652303102016522D          

 15 16  0  0  0  0            999 V2000
    8.6365   -8.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6365   -9.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9219   -8.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9219  -10.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2075   -8.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2075   -9.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4211   -8.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9060   -9.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4212   -9.9910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6760   -7.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4830   -7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7380   -6.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5449   -6.7439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1860   -6.3023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0350   -8.3131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  1  1  0  0  0  0
  2  1  1  0  0  0  0
  8  7  2  0  0  0  0
  9  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  2  0  0  0  0
 15 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0013318 (Tryptophanamide)

HMDB0013318
     RDKit          3D
Tryptophanamide
 28 29  0  0  0  0  0  0  0  0999 V2000
   -4.0711    0.3726   -0.9214 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3426    0.3619    0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7981    0.9057    1.2993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0252   -0.3023    0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4632   -0.1931    1.6350 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2082    0.2732   -0.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1534   -0.2564   -0.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6437   -1.2204   -1.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9491   -1.4226   -1.5522 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3686   -0.6256   -0.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6141   -0.4697    0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932    0.4260    1.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6944    1.1480    1.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4557    0.9975    0.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2527    0.0929   -0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2881   -0.5182   -1.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4284    1.2538   -1.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2323   -1.3962    0.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5016    0.7482    2.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7942   -0.9118    2.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7813    0.1483   -1.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1571    1.3794   -0.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0179   -1.7050   -2.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5970   -2.0958   -2.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4787   -1.0373   -0.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7232    0.5953    1.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7574    1.8767    2.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5922    1.5747    1.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  7  1  0
 15 10  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  8 23  1  0
  9 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
M  END
Download

3D SDF for HMDB0013318 (Tryptophanamide)


  Mrv1652303102016522D          

 15 16  0  0  0  0            999 V2000
    8.6365   -8.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6365   -9.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9219   -8.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9219  -10.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2075   -8.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2075   -9.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4211   -8.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9060   -9.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4212   -9.9910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6760   -7.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4830   -7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7380   -6.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5449   -6.7439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1860   -6.3023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0350   -8.3131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  1  1  0  0  0  0
  2  1  1  0  0  0  0
  8  7  2  0  0  0  0
  9  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  2  0  0  0  0
 15 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0013318

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H13N3O/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,12H2,(H2,13,15)

> <INCHI_KEY>
JLSKPBDKNIXMBS-UHFFFAOYSA-N

> <FORMULA>
C11H13N3O

> <MOLECULAR_WEIGHT>
203.2404

> <EXACT_MASS>
203.105862053

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
21.61068172887237

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-3-(1H-indol-3-yl)propanamide

> <ALOGPS_LOGP>
0.35

> <JCHEM_LOGP>
0.3694344323333335

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.79051814205109

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.949795138253851

> <JCHEM_PKA_STRONGEST_BASIC>
7.966191419613276

> <JCHEM_POLAR_SURFACE_AREA>
84.9

> <JCHEM_REFRACTIVITY>
58.025000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tryptophan amide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0013318 (Tryptophanamide)

HMDB0013318
     RDKit          3D
Tryptophanamide
 28 29  0  0  0  0  0  0  0  0999 V2000
   -4.0711    0.3726   -0.9214 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3426    0.3619    0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7981    0.9057    1.2993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0252   -0.3023    0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4632   -0.1931    1.6350 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2082    0.2732   -0.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1534   -0.2564   -0.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6437   -1.2204   -1.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9491   -1.4226   -1.5522 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3686   -0.6256   -0.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6141   -0.4697    0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932    0.4260    1.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6944    1.1480    1.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4557    0.9975    0.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2527    0.0929   -0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2881   -0.5182   -1.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4284    1.2538   -1.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2323   -1.3962    0.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5016    0.7482    2.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7942   -0.9118    2.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7813    0.1483   -1.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1571    1.3794   -0.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0179   -1.7050   -2.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5970   -2.0958   -2.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4787   -1.0373   -0.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7232    0.5953    1.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7574    1.8767    2.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5922    1.5747    1.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  7  1  0
 15 10  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  8 23  1  0
  9 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
M  END
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PDB for HMDB0013318 (Tryptophanamide)

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  C   UNK     0      16.121 -16.634   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.121 -18.174   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.788 -15.864   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.788 -18.944   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.454 -16.634   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.454 -18.174   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.586 -16.158   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.491 -17.404   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      17.586 -18.650   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      18.062 -14.693   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.568 -14.373   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.044 -12.909   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      21.550 -12.589   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0      19.014 -11.764   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0      20.599 -15.518   0.000  0.00  0.00           N+0
CONECT    1    3    7    2                                                  
CONECT    2    4    1    9                                                  
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    6                                                       
CONECT    6    4    5                                                       
CONECT    7    1    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    2    8                                                       
CONECT   10    7   11                                                       
CONECT   11   10   12   15                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   11                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END
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3D PDB for HMDB0013318 (Tryptophanamide)

COMPND    HMDB0013318
HETATM    1  N1  UNL     1      -4.071   0.373  -0.921  1.00  0.00           N  
HETATM    2  C1  UNL     1      -3.343   0.362   0.280  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.798   0.906   1.299  1.00  0.00           O  
HETATM    4  C2  UNL     1      -2.025  -0.302   0.328  1.00  0.00           C  
HETATM    5  N2  UNL     1      -1.463  -0.193   1.635  1.00  0.00           N  
HETATM    6  C3  UNL     1      -1.208   0.273  -0.784  1.00  0.00           C  
HETATM    7  C4  UNL     1       0.153  -0.256  -0.913  1.00  0.00           C  
HETATM    8  C5  UNL     1       0.644  -1.220  -1.787  1.00  0.00           C  
HETATM    9  N3  UNL     1       1.949  -1.423  -1.552  1.00  0.00           N  
HETATM   10  C6  UNL     1       2.369  -0.626  -0.543  1.00  0.00           C  
HETATM   11  C7  UNL     1       3.614  -0.470   0.053  1.00  0.00           C  
HETATM   12  C8  UNL     1       3.793   0.426   1.077  1.00  0.00           C  
HETATM   13  C9  UNL     1       2.694   1.148   1.476  1.00  0.00           C  
HETATM   14  C10 UNL     1       1.456   0.998   0.889  1.00  0.00           C  
HETATM   15  C11 UNL     1       1.253   0.093  -0.153  1.00  0.00           C  
HETATM   16  H1  UNL     1      -4.288  -0.518  -1.434  1.00  0.00           H  
HETATM   17  H2  UNL     1      -4.428   1.254  -1.360  1.00  0.00           H  
HETATM   18  H3  UNL     1      -2.232  -1.396   0.183  1.00  0.00           H  
HETATM   19  H4  UNL     1      -1.502   0.748   2.050  1.00  0.00           H  
HETATM   20  H5  UNL     1      -1.794  -0.912   2.295  1.00  0.00           H  
HETATM   21  H6  UNL     1      -1.781   0.148  -1.723  1.00  0.00           H  
HETATM   22  H7  UNL     1      -1.157   1.379  -0.610  1.00  0.00           H  
HETATM   23  H8  UNL     1       0.018  -1.705  -2.529  1.00  0.00           H  
HETATM   24  H9  UNL     1       2.597  -2.096  -2.056  1.00  0.00           H  
HETATM   25  H10 UNL     1       4.479  -1.037  -0.260  1.00  0.00           H  
HETATM   26  H11 UNL     1       4.723   0.595   1.579  1.00  0.00           H  
HETATM   27  H12 UNL     1       2.757   1.877   2.281  1.00  0.00           H  
HETATM   28  H13 UNL     1       0.592   1.575   1.200  1.00  0.00           H  
CONECT    1    2   16   17
CONECT    2    3    3    4
CONECT    4    5    6   18
CONECT    5   19   20
CONECT    6    7   21   22
CONECT    7    8    8   15
CONECT    8    9   23
CONECT    9   10   24
CONECT   10   11   11   15
CONECT   11   12   25
CONECT   12   13   13   26
CONECT   13   14   27
CONECT   14   15   15   28
END
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SMILES for HMDB0013318 (Tryptophanamide)

NC(CC1=CNC2=CC=CC=C12)C(N)=O
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INCHI for HMDB0013318 (Tryptophanamide)

InChI=1S/C11H13N3O/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,12H2,(H2,13,15)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(S)-alpha-amino-1H-Indole-3-propionamideHMDB
2-amino-3-(3-Indolyl)-propanamideHMDB
alpha-amino-(S)-1H-Indole-3-propanamideHMDB
alpha-amino-1H-Indole-3-propanamideHMDB
L-TryptophanamideHMDB
Tryptophanamide, (S)-isomerMeSH, HMDB
Tryptophanamide monohydrochloride, (S)-isomerMeSH, HMDB
Tryptophanamide, (+-)-isomerMeSH, HMDB
2-Amino-3-(1H-indol-3-yl)propanimidateGenerator
Chemical FormulaC11H13N3O
Average Molecular Weight203.2404
Monoisotopic Molecular Weight203.105862053
IUPAC Name2-amino-3-(1H-indol-3-yl)propanamide
Traditional Nametryptophan amide
CAS Registry Number20696-57-5
SMILES
NC(CC1=CNC2=CC=CC=C12)C(N)=O
InChI Identifier
InChI=1S/C11H13N3O/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,12H2,(H2,13,15)
InChI KeyJLSKPBDKNIXMBS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tryptamines and derivatives. Tryptamines and derivatives are compounds containing the tryptamine backbone, which is structurally characterized by an indole ring substituted at the 3-position by an ethanamine.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassTryptamines and derivatives
Direct ParentTryptamines and derivatives
Alternative Parents
Substituents
  • Alpha-amino acid amide
  • Triptan
  • Alpha-amino acid or derivatives
  • 3-alkylindole
  • Indole
  • Aralkylamine
  • Fatty amide
  • Substituted pyrrole
  • Fatty acyl
  • Benzenoid
  • Pyrrole
  • Heteroaromatic compound
  • Amino acid or derivatives
  • Carboxamide group
  • Primary carboxylic acid amide
  • Carboxylic acid derivative
  • Azacycle
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Amine
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.63 g/LALOGPS
logP0.35ALOGPS
logP0.37ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)15.95ChemAxon
pKa (Strongest Basic)7.97ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area84.9 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity58.02 m³·mol⁻¹ChemAxon
Polarizability21.61 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+145.9931661259
DarkChem[M-H]-145.23531661259
DeepCCS[M-2H]-175.72330932474
DeepCCS[M+Na]+151.13930932474
AllCCS[M+H]+146.532859911
AllCCS[M+H-H2O]+142.432859911
AllCCS[M+NH4]+150.332859911
AllCCS[M+Na]+151.432859911
AllCCS[M-H]-147.532859911
AllCCS[M+Na-2H]-147.732859911
AllCCS[M+HCOO]-148.032859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.2.58 minutes32390414
Predicted by Siyang on May 30, 20229.6442 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20225.45 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid229.8 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid824.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid283.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid97.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid172.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid136.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid267.5 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid266.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)734.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid684.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid230.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid791.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid205.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid221.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate537.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA474.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water225.0 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
TryptophanamideNC(CC1=CNC2=CC=CC=C12)C(N)=O3468.0Standard polar33892256
TryptophanamideNC(CC1=CNC2=CC=CC=C12)C(N)=O2140.3Standard non polar33892256
TryptophanamideNC(CC1=CNC2=CC=CC=C12)C(N)=O2341.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Tryptophanamide,1TMS,isomer #1C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(N)=O2309.3Semi standard non polar33892256
Tryptophanamide,1TMS,isomer #1C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(N)=O2127.4Standard non polar33892256
Tryptophanamide,1TMS,isomer #1C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(N)=O3435.5Standard polar33892256
Tryptophanamide,1TMS,isomer #2C[Si](C)(C)NC(=O)C(N)CC1=C[NH]C2=CC=CC=C122261.2Semi standard non polar33892256
Tryptophanamide,1TMS,isomer #2C[Si](C)(C)NC(=O)C(N)CC1=C[NH]C2=CC=CC=C122105.3Standard non polar33892256
Tryptophanamide,1TMS,isomer #2C[Si](C)(C)NC(=O)C(N)CC1=C[NH]C2=CC=CC=C123433.2Standard polar33892256
Tryptophanamide,1TMS,isomer #3C[Si](C)(C)N1C=C(CC(N)C(N)=O)C2=CC=CC=C212266.5Semi standard non polar33892256
Tryptophanamide,1TMS,isomer #3C[Si](C)(C)N1C=C(CC(N)C(N)=O)C2=CC=CC=C212142.3Standard non polar33892256
Tryptophanamide,1TMS,isomer #3C[Si](C)(C)N1C=C(CC(N)C(N)=O)C2=CC=CC=C213851.8Standard polar33892256
Tryptophanamide,2TMS,isomer #1C[Si](C)(C)NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C2300.5Semi standard non polar33892256
Tryptophanamide,2TMS,isomer #1C[Si](C)(C)NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C2207.4Standard non polar33892256
Tryptophanamide,2TMS,isomer #1C[Si](C)(C)NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C2833.6Standard polar33892256
Tryptophanamide,2TMS,isomer #2C[Si](C)(C)N(C(CC1=C[NH]C2=CC=CC=C12)C(N)=O)[Si](C)(C)C2448.0Semi standard non polar33892256
Tryptophanamide,2TMS,isomer #2C[Si](C)(C)N(C(CC1=C[NH]C2=CC=CC=C12)C(N)=O)[Si](C)(C)C2316.9Standard non polar33892256
Tryptophanamide,2TMS,isomer #2C[Si](C)(C)N(C(CC1=C[NH]C2=CC=CC=C12)C(N)=O)[Si](C)(C)C3199.1Standard polar33892256
Tryptophanamide,2TMS,isomer #3C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(N)=O2306.4Semi standard non polar33892256
Tryptophanamide,2TMS,isomer #3C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(N)=O2251.9Standard non polar33892256
Tryptophanamide,2TMS,isomer #3C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(N)=O3173.8Standard polar33892256
Tryptophanamide,2TMS,isomer #4C[Si](C)(C)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C2400.0Semi standard non polar33892256
Tryptophanamide,2TMS,isomer #4C[Si](C)(C)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C2313.1Standard non polar33892256
Tryptophanamide,2TMS,isomer #4C[Si](C)(C)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C3046.7Standard polar33892256
Tryptophanamide,2TMS,isomer #5C[Si](C)(C)NC(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C122270.0Semi standard non polar33892256
Tryptophanamide,2TMS,isomer #5C[Si](C)(C)NC(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C122242.4Standard non polar33892256
Tryptophanamide,2TMS,isomer #5C[Si](C)(C)NC(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C123119.7Standard polar33892256
Tryptophanamide,3TMS,isomer #1C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N([Si](C)(C)C)[Si](C)(C)C2397.4Semi standard non polar33892256
Tryptophanamide,3TMS,isomer #1C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N([Si](C)(C)C)[Si](C)(C)C2401.5Standard non polar33892256
Tryptophanamide,3TMS,isomer #1C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N([Si](C)(C)C)[Si](C)(C)C2679.7Standard polar33892256
Tryptophanamide,3TMS,isomer #2C[Si](C)(C)NC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C2299.7Semi standard non polar33892256
Tryptophanamide,3TMS,isomer #2C[Si](C)(C)NC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C2303.2Standard non polar33892256
Tryptophanamide,3TMS,isomer #2C[Si](C)(C)NC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C2653.7Standard polar33892256
Tryptophanamide,3TMS,isomer #3C[Si](C)(C)NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C2445.9Semi standard non polar33892256
Tryptophanamide,3TMS,isomer #3C[Si](C)(C)NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C2387.0Standard non polar33892256
Tryptophanamide,3TMS,isomer #3C[Si](C)(C)NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C2723.9Standard polar33892256
Tryptophanamide,3TMS,isomer #4C[Si](C)(C)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(N)=O)[Si](C)(C)C2477.9Semi standard non polar33892256
Tryptophanamide,3TMS,isomer #4C[Si](C)(C)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(N)=O)[Si](C)(C)C2430.0Standard non polar33892256
Tryptophanamide,3TMS,isomer #4C[Si](C)(C)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(N)=O)[Si](C)(C)C2940.7Standard polar33892256
Tryptophanamide,3TMS,isomer #5C[Si](C)(C)N(C(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C2410.7Semi standard non polar33892256
Tryptophanamide,3TMS,isomer #5C[Si](C)(C)N(C(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C2430.7Standard non polar33892256
Tryptophanamide,3TMS,isomer #5C[Si](C)(C)N(C(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C2789.6Standard polar33892256
Tryptophanamide,4TMS,isomer #1C[Si](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)C2594.7Semi standard non polar33892256
Tryptophanamide,4TMS,isomer #1C[Si](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)C2564.0Standard non polar33892256
Tryptophanamide,4TMS,isomer #1C[Si](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)C2608.0Standard polar33892256
Tryptophanamide,4TMS,isomer #2C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N([Si](C)(C)C)[Si](C)(C)C2413.8Semi standard non polar33892256
Tryptophanamide,4TMS,isomer #2C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N([Si](C)(C)C)[Si](C)(C)C2480.1Standard non polar33892256
Tryptophanamide,4TMS,isomer #2C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N([Si](C)(C)C)[Si](C)(C)C2566.4Standard polar33892256
Tryptophanamide,4TMS,isomer #3C[Si](C)(C)NC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C2484.5Semi standard non polar33892256
Tryptophanamide,4TMS,isomer #3C[Si](C)(C)NC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C2464.7Standard non polar33892256
Tryptophanamide,4TMS,isomer #3C[Si](C)(C)NC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C2612.9Standard polar33892256
Tryptophanamide,5TMS,isomer #1C[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)[Si](C)(C)C2660.6Semi standard non polar33892256
Tryptophanamide,5TMS,isomer #1C[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)[Si](C)(C)C2628.5Standard non polar33892256
Tryptophanamide,5TMS,isomer #1C[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)[Si](C)(C)C2526.9Standard polar33892256
Tryptophanamide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(N)=O2539.5Semi standard non polar33892256
Tryptophanamide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(N)=O2365.4Standard non polar33892256
Tryptophanamide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(N)=O3489.0Standard polar33892256
Tryptophanamide,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)C(N)CC1=C[NH]C2=CC=CC=C122512.4Semi standard non polar33892256
Tryptophanamide,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)C(N)CC1=C[NH]C2=CC=CC=C122323.8Standard non polar33892256
Tryptophanamide,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)C(N)CC1=C[NH]C2=CC=CC=C123455.6Standard polar33892256
Tryptophanamide,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1C=C(CC(N)C(N)=O)C2=CC=CC=C212551.0Semi standard non polar33892256
Tryptophanamide,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1C=C(CC(N)C(N)=O)C2=CC=CC=C212336.6Standard non polar33892256
Tryptophanamide,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1C=C(CC(N)C(N)=O)C2=CC=CC=C213940.1Standard polar33892256
Tryptophanamide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C(C)(C)C2745.5Semi standard non polar33892256
Tryptophanamide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C(C)(C)C2676.0Standard non polar33892256
Tryptophanamide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C(C)(C)C2965.8Standard polar33892256
Tryptophanamide,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C(CC1=C[NH]C2=CC=CC=C12)C(N)=O)[Si](C)(C)C(C)(C)C2917.5Semi standard non polar33892256
Tryptophanamide,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C(CC1=C[NH]C2=CC=CC=C12)C(N)=O)[Si](C)(C)C(C)(C)C2754.1Standard non polar33892256
Tryptophanamide,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C(CC1=C[NH]C2=CC=CC=C12)C(N)=O)[Si](C)(C)C(C)(C)C3205.9Standard polar33892256
Tryptophanamide,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(N)=O2777.3Semi standard non polar33892256
Tryptophanamide,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(N)=O2695.0Standard non polar33892256
Tryptophanamide,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(N)=O3245.7Standard polar33892256
Tryptophanamide,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C2863.3Semi standard non polar33892256
Tryptophanamide,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C2705.2Standard non polar33892256
Tryptophanamide,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C3061.0Standard polar33892256
Tryptophanamide,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC(=O)C(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C122763.1Semi standard non polar33892256
Tryptophanamide,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC(=O)C(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C122675.8Standard non polar33892256
Tryptophanamide,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC(=O)C(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C123169.4Standard polar33892256
Tryptophanamide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3088.8Semi standard non polar33892256
Tryptophanamide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3024.4Standard non polar33892256
Tryptophanamide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2937.3Standard polar33892256
Tryptophanamide,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C(C)(C)C2911.3Semi standard non polar33892256
Tryptophanamide,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C(C)(C)C2948.8Standard non polar33892256
Tryptophanamide,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C(C)(C)C2937.6Standard polar33892256
Tryptophanamide,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3121.4Semi standard non polar33892256
Tryptophanamide,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3022.2Standard non polar33892256
Tryptophanamide,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2964.4Standard polar33892256
Tryptophanamide,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(N)=O)[Si](C)(C)C(C)(C)C3137.5Semi standard non polar33892256
Tryptophanamide,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(N)=O)[Si](C)(C)C(C)(C)C3034.9Standard non polar33892256
Tryptophanamide,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(N)=O)[Si](C)(C)C(C)(C)C3121.8Standard polar33892256
Tryptophanamide,3TBDMS,isomer #5CC(C)(C)[Si](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)C3061.2Semi standard non polar33892256
Tryptophanamide,3TBDMS,isomer #5CC(C)(C)[Si](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)C2978.3Standard non polar33892256
Tryptophanamide,3TBDMS,isomer #5CC(C)(C)[Si](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)C2995.3Standard polar33892256
Tryptophanamide,4TBDMS,isomer #1CC(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)[Si](C)(C)C(C)(C)C3462.1Semi standard non polar33892256
Tryptophanamide,4TBDMS,isomer #1CC(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)[Si](C)(C)C(C)(C)C3328.6Standard non polar33892256
Tryptophanamide,4TBDMS,isomer #1CC(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)[Si](C)(C)C(C)(C)C2931.4Standard polar33892256
Tryptophanamide,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3239.9Semi standard non polar33892256
Tryptophanamide,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3235.4Standard non polar33892256
Tryptophanamide,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2917.5Standard polar33892256
Tryptophanamide,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)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)C3305.3Semi standard non polar33892256
Tryptophanamide,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)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)C3223.3Standard non polar33892256
Tryptophanamide,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)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)C2943.0Standard polar33892256
Tryptophanamide,5TBDMS,isomer #1CC(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)[Si](C)(C)C(C)(C)C3639.6Semi standard non polar33892256
Tryptophanamide,5TBDMS,isomer #1CC(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)[Si](C)(C)C(C)(C)C3489.0Standard non polar33892256
Tryptophanamide,5TBDMS,isomer #1CC(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)[Si](C)(C)C(C)(C)C2938.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Tryptophanamide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0563-8900000000-07df421735ca03f799f62017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tryptophanamide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tryptophanamide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tryptophanamide 10V, Positive-QTOFsplash10-0zfr-0960000000-22a314d0d34a9e44a4f32016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tryptophanamide 20V, Positive-QTOFsplash10-052f-0900000000-7733429c2f142f6001572016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tryptophanamide 40V, Positive-QTOFsplash10-00lu-1900000000-4ad847f6ed93a51642ee2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tryptophanamide 10V, Negative-QTOFsplash10-0udi-0190000000-89482056afa5180598b42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tryptophanamide 20V, Negative-QTOFsplash10-0udi-4790000000-97476b87c0410ba2a1c52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tryptophanamide 40V, Negative-QTOFsplash10-0006-9100000000-90e7066eb10707a3a1442016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tryptophanamide 10V, Negative-QTOFsplash10-0udi-0190000000-e8a86e03f10983f4de472021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tryptophanamide 20V, Negative-QTOFsplash10-0uxu-5950000000-c10e91fcec04467b7d502021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tryptophanamide 40V, Negative-QTOFsplash10-014i-1900000000-c27074adec8637adcdab2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tryptophanamide 10V, Positive-QTOFsplash10-0f79-0940000000-23f03f13b721bc83f3352021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tryptophanamide 20V, Positive-QTOFsplash10-00kf-0900000000-0d7e973cd83ab1f354152021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tryptophanamide 40V, Positive-QTOFsplash10-0006-2900000000-e37d8ede6934af8782b42021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot Available
Normal
      Not Available
 details
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected and Quantified0.28 umol/mmol creatinineAdult (>18 years old)BothNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB029380
KNApSAcK IDNot Available
Chemspider ID80647
KEGG Compound IDC00977
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound89366
PDB IDNot Available
ChEBI ID791437
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available