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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2009-11-30 15:51:00 UTC

Update Date

2021-09-14 15:41:37 UTC

HMDB ID

HMDB0013209

Secondary Accession Numbers

HMDB0028698
HMDB13209
HMDB28698

Metabolite Identification

Common Name

Alanyltryptophan

Description

Alanyltryptophan, also known as AW or L-ala-L-TRP, 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. Alanyltryptophan is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on Alanyltryptophan.

Structure

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

HMDB0013209
     RDKit          3D
Alanyltryptophan
 37 38  0  0  0  0  0  0  0  0999 V2000
    3.0739    1.4188   -1.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9041    1.7145   -0.4288 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1888    2.8489    0.4066 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6121    0.5538    0.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6438    0.6629    1.6708 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940   -0.6911   -0.1501 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9947   -1.8784    0.6103 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4253   -2.3447    0.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4011   -1.3331    0.9434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0108   -1.2982    2.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8038   -0.2236    2.2583 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7298    0.4456    1.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3636    1.6013    0.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1244    2.0782   -0.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2601    1.4063   -1.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6365    0.2597   -1.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8595   -0.2446    0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9596   -2.9691    0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8946   -2.7902   -0.4899 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8420   -4.1925    0.9606 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7113    0.7086   -2.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3814    2.3640   -1.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9258    0.9768   -0.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0220    1.9462   -1.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4251    3.1053    1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6068    3.6479   -0.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2836   -0.7529   -1.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1725   -1.5973    1.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6677   -2.6178   -0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5633   -3.2532    1.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8292   -2.0487    2.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3970    0.0763    3.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0367    2.1318    1.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6251    2.9762   -0.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0577    1.7636   -2.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9695   -0.2689   -1.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8251   -4.1829    1.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  7 18  1  0
 18 19  2  0
 18 20  1  0
 17  9  1  0
 17 12  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  6
  3 25  1  0
  3 26  1  0
  6 27  1  0
  7 28  1  1
  8 29  1  0
  8 30  1  0
 10 31  1  0
 11 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 20 37  1  0
M  END

  Mrv1652303102016502D          

 20 21  0  0  0  0            999 V2000
 2497.4038 2495.3583    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2497.4038 2496.1820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2498.1151 2496.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.8285 2496.1820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2498.1151 2497.4184    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2497.4019 2497.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.8285 2497.8295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2498.1172 2494.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.8305 2495.3583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2498.1172 2494.1236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2493.8616 2495.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2493.6067 2494.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2494.1588 2494.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2494.9658 2494.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2495.2209 2495.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2494.6687 2495.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2495.9745 2495.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2495.8884 2496.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2495.0814 2496.3513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2496.6890 2494.9465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 17 18  2  0  0  0  0
 15 17  1  0  0  0  0
 18 19  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20  1  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0013209

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@H](N)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H17N3O3/c1-8(15)13(18)17-12(14(19)20)6-9-7-16-11-5-3-2-4-10(9)11/h2-5,7-8,12,16H,6,15H2,1H3,(H,17,18)(H,19,20)/t8-,12-/m0/s1

> <INCHI_KEY>
WUGMRIBZSVSJNP-UFBFGSQYSA-N

> <FORMULA>
C14H17N3O3

> <MOLECULAR_WEIGHT>
275.308

> <EXACT_MASS>
275.126991419

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
27.574296921027496

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-aminopropanamido]-3-(1H-indol-3-yl)propanoic acid

> <ALOGPS_LOGP>
-1.01

> <JCHEM_LOGP>
-1.6246585437574679

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.660641155359905

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.866377842887786

> <JCHEM_PKA_STRONGEST_BASIC>
8.388628065902855

> <JCHEM_POLAR_SURFACE_AREA>
108.21000000000001

> <JCHEM_REFRACTIVITY>
73.5002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-aminopropanamido]-3-(1H-indol-3-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0013209
     RDKit          3D
Alanyltryptophan
 37 38  0  0  0  0  0  0  0  0999 V2000
    3.0739    1.4188   -1.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9041    1.7145   -0.4288 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1888    2.8489    0.4066 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6121    0.5538    0.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6438    0.6629    1.6708 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940   -0.6911   -0.1501 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9947   -1.8784    0.6103 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4253   -2.3447    0.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4011   -1.3331    0.9434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0108   -1.2982    2.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8038   -0.2236    2.2583 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7298    0.4456    1.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3636    1.6013    0.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1244    2.0782   -0.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2601    1.4063   -1.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6365    0.2597   -1.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8595   -0.2446    0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9596   -2.9691    0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8946   -2.7902   -0.4899 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8420   -4.1925    0.9606 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7113    0.7086   -2.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3814    2.3640   -1.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9258    0.9768   -0.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0220    1.9462   -1.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4251    3.1053    1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6068    3.6479   -0.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2836   -0.7529   -1.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1725   -1.5973    1.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6677   -2.6178   -0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5633   -3.2532    1.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8292   -2.0487    2.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3970    0.0763    3.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0367    2.1318    1.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6251    2.9762   -0.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0577    1.7636   -2.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9695   -0.2689   -1.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8251   -4.1829    1.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  7 18  1  0
 18 19  2  0
 18 20  1  0
 17  9  1  0
 17 12  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  6
  3 25  1  0
  3 26  1  0
  6 27  1  0
  7 28  1  1
  8 29  1  0
  8 30  1  0
 10 31  1  0
 11 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 20 37  1  0
M  END

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    4661.8204658.002   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0    4661.8204659.540   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0    4663.1484660.310   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    4664.4804659.540   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0    4663.1484661.848   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    4661.8174662.615   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0    4664.4804662.615   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0    4663.1524657.235   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0    4664.4844658.002   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0    4663.1524655.697   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0    4655.2084658.202   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    4654.7334656.737   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    4655.7634655.593   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    4657.2694655.913   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    4657.7464657.378   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    4656.7154658.522   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    4659.1524658.004   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    4658.9924659.535   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0    4657.4854659.856   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0    4660.4864657.233   0.000  0.00  0.00           C+0
CONECT    1    2    8   20                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    1    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11   12   16                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15   11   19                                                  
CONECT   17   18   15   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18   16                                                       
CONECT   20   17    1                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

COMPND    HMDB0013209
HETATM    1  C1  UNL     1       3.074   1.419  -1.354  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.904   1.715  -0.429  1.00  0.00           C  
HETATM    3  N1  UNL     1       2.189   2.849   0.407  1.00  0.00           N  
HETATM    4  C3  UNL     1       1.612   0.554   0.432  1.00  0.00           C  
HETATM    5  O1  UNL     1       1.644   0.663   1.671  1.00  0.00           O  
HETATM    6  N2  UNL     1       1.294  -0.691  -0.150  1.00  0.00           N  
HETATM    7  C4  UNL     1       0.995  -1.878   0.610  1.00  0.00           C  
HETATM    8  C5  UNL     1      -0.425  -2.345   0.482  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.401  -1.333   0.943  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.011  -1.298   2.203  1.00  0.00           C  
HETATM   11  N3  UNL     1      -2.804  -0.224   2.258  1.00  0.00           N  
HETATM   12  C8  UNL     1      -2.730   0.446   1.069  1.00  0.00           C  
HETATM   13  C9  UNL     1      -3.364   1.601   0.637  1.00  0.00           C  
HETATM   14  C10 UNL     1      -3.124   2.078  -0.635  1.00  0.00           C  
HETATM   15  C11 UNL     1      -2.260   1.406  -1.469  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.637   0.260  -1.029  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.859  -0.245   0.254  1.00  0.00           C  
HETATM   18  C14 UNL     1       1.960  -2.969   0.328  1.00  0.00           C  
HETATM   19  O2  UNL     1       2.895  -2.790  -0.490  1.00  0.00           O  
HETATM   20  O3  UNL     1       1.842  -4.192   0.961  1.00  0.00           O  
HETATM   21  H1  UNL     1       2.711   0.709  -2.137  1.00  0.00           H  
HETATM   22  H2  UNL     1       3.381   2.364  -1.840  1.00  0.00           H  
HETATM   23  H3  UNL     1       3.926   0.977  -0.799  1.00  0.00           H  
HETATM   24  H4  UNL     1       1.022   1.946  -1.065  1.00  0.00           H  
HETATM   25  H5  UNL     1       1.425   3.105   1.041  1.00  0.00           H  
HETATM   26  H6  UNL     1       2.607   3.648  -0.114  1.00  0.00           H  
HETATM   27  H7  UNL     1       1.284  -0.753  -1.204  1.00  0.00           H  
HETATM   28  H8  UNL     1       1.172  -1.597   1.691  1.00  0.00           H  
HETATM   29  H9  UNL     1      -0.668  -2.618  -0.580  1.00  0.00           H  
HETATM   30  H10 UNL     1      -0.563  -3.253   1.088  1.00  0.00           H  
HETATM   31  H11 UNL     1      -1.829  -2.049   2.966  1.00  0.00           H  
HETATM   32  H12 UNL     1      -3.397   0.076   3.077  1.00  0.00           H  
HETATM   33  H13 UNL     1      -4.037   2.132   1.275  1.00  0.00           H  
HETATM   34  H14 UNL     1      -3.625   2.976  -0.953  1.00  0.00           H  
HETATM   35  H15 UNL     1      -2.058   1.764  -2.477  1.00  0.00           H  
HETATM   36  H16 UNL     1      -0.969  -0.269  -1.688  1.00  0.00           H  
HETATM   37  H17 UNL     1       1.825  -4.183   1.975  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3    4   24
CONECT    3   25   26
CONECT    4    5    5    6
CONECT    6    7   27
CONECT    7    8   18   28
CONECT    8    9   29   30
CONECT    9   10   10   17
CONECT   10   11   31
CONECT   11   12   32
CONECT   12   13   13   17
CONECT   13   14   33
CONECT   14   15   15   34
CONECT   15   16   35
CONECT   16   17   17   36
CONECT   18   19   19   20
CONECT   20   37
END

HMDB0013209
     RDKit          3D
Alanyltryptophan
 37 38  0  0  0  0  0  0  0  0999 V2000
    3.0739    1.4188   -1.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9041    1.7145   -0.4288 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1888    2.8489    0.4066 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6121    0.5538    0.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6438    0.6629    1.6708 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940   -0.6911   -0.1501 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9947   -1.8784    0.6103 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4253   -2.3447    0.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4011   -1.3331    0.9434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0108   -1.2982    2.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8038   -0.2236    2.2583 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7298    0.4456    1.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3636    1.6013    0.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1244    2.0782   -0.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2601    1.4063   -1.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6365    0.2597   -1.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8595   -0.2446    0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9596   -2.9691    0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8946   -2.7902   -0.4899 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8420   -4.1925    0.9606 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7113    0.7086   -2.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3814    2.3640   -1.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9258    0.9768   -0.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0220    1.9462   -1.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4251    3.1053    1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6068    3.6479   -0.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2836   -0.7529   -1.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1725   -1.5973    1.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6677   -2.6178   -0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5633   -3.2532    1.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8292   -2.0487    2.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3970    0.0763    3.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0367    2.1318    1.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6251    2.9762   -0.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0577    1.7636   -2.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9695   -0.2689   -1.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8251   -4.1829    1.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  7 18  1  0
 18 19  2  0
 18 20  1  0
 17  9  1  0
 17 12  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  6
  3 25  1  0
  3 26  1  0
  6 27  1  0
  7 28  1  1
  8 29  1  0
  8 30  1  0
 10 31  1  0
 11 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 20 37  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
AW	ChEBI
L-Ala-L-TRP	ChEBI
N-L-Alanyl-L-tryptophan	ChEBI
a-W Dipeptide	HMDB
AW dipeptide	HMDB
Ala-TRP	HMDB
Alanine tryptophan dipeptide	HMDB
Alanine-tryptophan dipeptide	HMDB
Alanyl-tryptophan	HMDB
L-Alanyl-L-tryptophan	HMDB
N-Alanyltryptophan	HMDB
NSC 97948	HMDB
Alanyltryptophan	ChEBI

Chemical Formula

C₁₄H₁₇N₃O₃

Average Molecular Weight

275.308

Monoisotopic Molecular Weight

275.126991419

IUPAC Name

(2S)-2-[(2S)-2-aminopropanamido]-3-(1H-indol-3-yl)propanoic acid

Traditional Name

(2S)-2-[(2S)-2-aminopropanamido]-3-(1H-indol-3-yl)propanoic acid

CAS Registry Number

16305-75-2

SMILES

C[C@H](N)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(O)=O

InChI Identifier

InChI=1S/C14H17N3O3/c1-8(15)13(18)17-12(14(19)20)6-9-7-16-11-5-3-2-4-10(9)11/h2-5,7-8,12,16H,6,15H2,1H3,(H,17,18)(H,19,20)/t8-,12-/m0/s1

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

dipeptide (CHEBI:73808 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0013209)

Excreta

Biofluid or Excreta

Urine (PMID: 19309105)
Feces (PMID: 25037050)

Source

Endogenous

Endogenous (HMDB: HMDB0013209)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	230 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.82 g/L	ALOGPS
logP	-1	ALOGPS
logP	-1.6	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	3.87	ChemAxon
pKa (Strongest Basic)	8.39	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	108.21 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	73.5 m³·mol⁻¹	ChemAxon
Polarizability	27.57 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
DeepCCS	[M+H]+	163.315	30932474
DeepCCS	[M-H]-	160.957	30932474
DeepCCS	[M-2H]-	194.059	30932474
DeepCCS	[M+Na]+	169.408	30932474
AllCCS	[M+H]+	164.5	32859911
AllCCS	[M+H-H2O]+	161.4	32859911
AllCCS	[M+NH4]+	167.5	32859911
AllCCS	[M+Na]+	168.3	32859911
AllCCS	[M-H]-	163.6	32859911
AllCCS	[M+Na-2H]-	163.6	32859911
AllCCS	[M+HCOO]-	163.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Alanyltryptophan	C[C@H](N)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(O)=O	3927.2	Standard polar	33892256
Alanyltryptophan	C[C@H](N)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(O)=O	2401.3	Standard non polar	33892256
Alanyltryptophan	C[C@H](N)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(O)=O	2753.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Alanyltryptophan,1TMS,isomer #1	C[C@H](N)C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C	2665.2	Semi standard non polar	33892256
Alanyltryptophan,1TMS,isomer #2	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O	2706.1	Semi standard non polar	33892256
Alanyltryptophan,1TMS,isomer #3	C[C@H](N)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	2691.9	Semi standard non polar	33892256
Alanyltryptophan,1TMS,isomer #4	C[C@H](N)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	2707.4	Semi standard non polar	33892256
Alanyltryptophan,2TMS,isomer #1	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C	2701.8	Semi standard non polar	33892256
Alanyltryptophan,2TMS,isomer #1	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C	2620.7	Standard non polar	33892256
Alanyltryptophan,2TMS,isomer #1	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C	3493.5	Standard polar	33892256
Alanyltryptophan,2TMS,isomer #2	C[C@H](N)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2680.1	Semi standard non polar	33892256
Alanyltryptophan,2TMS,isomer #2	C[C@H](N)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2638.4	Standard non polar	33892256
Alanyltryptophan,2TMS,isomer #2	C[C@H](N)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3759.1	Standard polar	33892256
Alanyltryptophan,2TMS,isomer #3	C[C@H](N)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C	2665.0	Semi standard non polar	33892256
Alanyltryptophan,2TMS,isomer #3	C[C@H](N)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C	2546.3	Standard non polar	33892256
Alanyltryptophan,2TMS,isomer #3	C[C@H](N)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C	3970.3	Standard polar	33892256
Alanyltryptophan,2TMS,isomer #4	C[C@@H](C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2827.0	Semi standard non polar	33892256
Alanyltryptophan,2TMS,isomer #4	C[C@@H](C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2771.2	Standard non polar	33892256
Alanyltryptophan,2TMS,isomer #4	C[C@@H](C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3696.1	Standard polar	33892256
Alanyltryptophan,2TMS,isomer #5	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	2714.7	Semi standard non polar	33892256
Alanyltryptophan,2TMS,isomer #5	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	2683.4	Standard non polar	33892256
Alanyltryptophan,2TMS,isomer #5	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	3501.4	Standard polar	33892256
Alanyltryptophan,2TMS,isomer #6	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	2718.5	Semi standard non polar	33892256
Alanyltryptophan,2TMS,isomer #6	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	2671.3	Standard non polar	33892256
Alanyltryptophan,2TMS,isomer #6	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	3582.0	Standard polar	33892256
Alanyltryptophan,2TMS,isomer #7	C[C@H](N)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	2659.3	Semi standard non polar	33892256
Alanyltryptophan,2TMS,isomer #7	C[C@H](N)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	2671.7	Standard non polar	33892256
Alanyltryptophan,2TMS,isomer #7	C[C@H](N)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	3744.2	Standard polar	33892256
Alanyltryptophan,3TMS,isomer #1	C[C@@H](C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2816.6	Semi standard non polar	33892256
Alanyltryptophan,3TMS,isomer #1	C[C@@H](C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2771.0	Standard non polar	33892256
Alanyltryptophan,3TMS,isomer #1	C[C@@H](C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3282.7	Standard polar	33892256
Alanyltryptophan,3TMS,isomer #2	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2720.0	Semi standard non polar	33892256
Alanyltryptophan,3TMS,isomer #2	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2719.9	Standard non polar	33892256
Alanyltryptophan,3TMS,isomer #2	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3172.6	Standard polar	33892256
Alanyltryptophan,3TMS,isomer #3	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C	2703.5	Semi standard non polar	33892256
Alanyltryptophan,3TMS,isomer #3	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C	2651.4	Standard non polar	33892256
Alanyltryptophan,3TMS,isomer #3	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C	3237.1	Standard polar	33892256
Alanyltryptophan,3TMS,isomer #4	C[C@H](N)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2660.9	Semi standard non polar	33892256
Alanyltryptophan,3TMS,isomer #4	C[C@H](N)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2686.9	Standard non polar	33892256
Alanyltryptophan,3TMS,isomer #4	C[C@H](N)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3487.0	Standard polar	33892256
Alanyltryptophan,3TMS,isomer #5	C[C@@H](C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2817.9	Semi standard non polar	33892256
Alanyltryptophan,3TMS,isomer #5	C[C@@H](C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2820.5	Standard non polar	33892256
Alanyltryptophan,3TMS,isomer #5	C[C@@H](C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3320.2	Standard polar	33892256
Alanyltryptophan,3TMS,isomer #6	C[C@@H](C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2831.2	Semi standard non polar	33892256
Alanyltryptophan,3TMS,isomer #6	C[C@@H](C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2793.9	Standard non polar	33892256
Alanyltryptophan,3TMS,isomer #6	C[C@@H](C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3384.2	Standard polar	33892256
Alanyltryptophan,3TMS,isomer #7	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	2694.4	Semi standard non polar	33892256
Alanyltryptophan,3TMS,isomer #7	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	2750.5	Standard non polar	33892256
Alanyltryptophan,3TMS,isomer #7	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	3254.8	Standard polar	33892256
Alanyltryptophan,4TMS,isomer #1	C[C@@H](C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2858.1	Semi standard non polar	33892256
Alanyltryptophan,4TMS,isomer #1	C[C@@H](C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2849.4	Standard non polar	33892256
Alanyltryptophan,4TMS,isomer #1	C[C@@H](C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3026.7	Standard polar	33892256
Alanyltryptophan,4TMS,isomer #2	C[C@@H](C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2839.1	Semi standard non polar	33892256
Alanyltryptophan,4TMS,isomer #2	C[C@@H](C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2799.1	Standard non polar	33892256
Alanyltryptophan,4TMS,isomer #2	C[C@@H](C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3104.5	Standard polar	33892256
Alanyltryptophan,4TMS,isomer #3	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2720.4	Semi standard non polar	33892256
Alanyltryptophan,4TMS,isomer #3	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2745.9	Standard non polar	33892256
Alanyltryptophan,4TMS,isomer #3	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3012.3	Standard polar	33892256
Alanyltryptophan,4TMS,isomer #4	C[C@@H](C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2858.2	Semi standard non polar	33892256
Alanyltryptophan,4TMS,isomer #4	C[C@@H](C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2875.4	Standard non polar	33892256
Alanyltryptophan,4TMS,isomer #4	C[C@@H](C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3144.2	Standard polar	33892256
Alanyltryptophan,5TMS,isomer #1	C[C@@H](C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2903.5	Semi standard non polar	33892256
Alanyltryptophan,5TMS,isomer #1	C[C@@H](C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2888.3	Standard non polar	33892256
Alanyltryptophan,5TMS,isomer #1	C[C@@H](C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2925.4	Standard polar	33892256
Alanyltryptophan,1TBDMS,isomer #1	C[C@H](N)C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	2958.5	Semi standard non polar	33892256
Alanyltryptophan,1TBDMS,isomer #2	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O	2970.5	Semi standard non polar	33892256
Alanyltryptophan,1TBDMS,isomer #3	C[C@H](N)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	2978.0	Semi standard non polar	33892256
Alanyltryptophan,1TBDMS,isomer #4	C[C@H](N)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	2946.2	Semi standard non polar	33892256
Alanyltryptophan,2TBDMS,isomer #1	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3204.7	Semi standard non polar	33892256
Alanyltryptophan,2TBDMS,isomer #1	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3070.1	Standard non polar	33892256
Alanyltryptophan,2TBDMS,isomer #1	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3560.2	Standard polar	33892256
Alanyltryptophan,2TBDMS,isomer #2	C[C@H](N)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3199.9	Semi standard non polar	33892256
Alanyltryptophan,2TBDMS,isomer #2	C[C@H](N)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3051.0	Standard non polar	33892256
Alanyltryptophan,2TBDMS,isomer #2	C[C@H](N)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3762.2	Standard polar	33892256
Alanyltryptophan,2TBDMS,isomer #3	C[C@H](N)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3142.9	Semi standard non polar	33892256
Alanyltryptophan,2TBDMS,isomer #3	C[C@H](N)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	2960.7	Standard non polar	33892256
Alanyltryptophan,2TBDMS,isomer #3	C[C@H](N)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3914.2	Standard polar	33892256
Alanyltryptophan,2TBDMS,isomer #4	C[C@@H](C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3364.6	Semi standard non polar	33892256
Alanyltryptophan,2TBDMS,isomer #4	C[C@@H](C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3182.8	Standard non polar	33892256
Alanyltryptophan,2TBDMS,isomer #4	C[C@@H](C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3663.6	Standard polar	33892256
Alanyltryptophan,2TBDMS,isomer #5	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3228.3	Semi standard non polar	33892256
Alanyltryptophan,2TBDMS,isomer #5	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3110.9	Standard non polar	33892256
Alanyltryptophan,2TBDMS,isomer #5	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3565.5	Standard polar	33892256
Alanyltryptophan,2TBDMS,isomer #6	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	3185.9	Semi standard non polar	33892256
Alanyltryptophan,2TBDMS,isomer #6	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	3067.7	Standard non polar	33892256
Alanyltryptophan,2TBDMS,isomer #6	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	3617.7	Standard polar	33892256
Alanyltryptophan,2TBDMS,isomer #7	C[C@H](N)C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3159.4	Semi standard non polar	33892256
Alanyltryptophan,2TBDMS,isomer #7	C[C@H](N)C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3038.4	Standard non polar	33892256
Alanyltryptophan,2TBDMS,isomer #7	C[C@H](N)C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3743.7	Standard polar	33892256
Alanyltryptophan,3TBDMS,isomer #1	C[C@@H](C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3571.2	Semi standard non polar	33892256
Alanyltryptophan,3TBDMS,isomer #1	C[C@@H](C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3372.3	Standard non polar	33892256
Alanyltryptophan,3TBDMS,isomer #1	C[C@@H](C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3459.2	Standard polar	33892256
Alanyltryptophan,3TBDMS,isomer #2	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3456.3	Semi standard non polar	33892256
Alanyltryptophan,3TBDMS,isomer #2	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3336.1	Standard non polar	33892256
Alanyltryptophan,3TBDMS,isomer #2	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3416.4	Standard polar	33892256
Alanyltryptophan,3TBDMS,isomer #3	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3337.1	Semi standard non polar	33892256
Alanyltryptophan,3TBDMS,isomer #3	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3261.2	Standard non polar	33892256
Alanyltryptophan,3TBDMS,isomer #3	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3448.5	Standard polar	33892256
Alanyltryptophan,3TBDMS,isomer #4	C[C@H](N)C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3316.4	Semi standard non polar	33892256
Alanyltryptophan,3TBDMS,isomer #4	C[C@H](N)C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3241.9	Standard non polar	33892256
Alanyltryptophan,3TBDMS,isomer #4	C[C@H](N)C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3627.1	Standard polar	33892256
Alanyltryptophan,3TBDMS,isomer #5	C[C@@H](C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3555.7	Semi standard non polar	33892256
Alanyltryptophan,3TBDMS,isomer #5	C[C@@H](C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3406.1	Standard non polar	33892256
Alanyltryptophan,3TBDMS,isomer #5	C[C@@H](C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3482.1	Standard polar	33892256
Alanyltryptophan,3TBDMS,isomer #6	C[C@@H](C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3562.1	Semi standard non polar	33892256
Alanyltryptophan,3TBDMS,isomer #6	C[C@@H](C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3341.6	Standard non polar	33892256
Alanyltryptophan,3TBDMS,isomer #6	C[C@@H](C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3520.9	Standard polar	33892256
Alanyltryptophan,3TBDMS,isomer #7	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3397.2	Semi standard non polar	33892256
Alanyltryptophan,3TBDMS,isomer #7	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3303.5	Standard non polar	33892256
Alanyltryptophan,3TBDMS,isomer #7	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3467.3	Standard polar	33892256
Alanyltryptophan,4TBDMS,isomer #1	C[C@@H](C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3753.0	Semi standard non polar	33892256
Alanyltryptophan,4TBDMS,isomer #1	C[C@@H](C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3595.7	Standard non polar	33892256
Alanyltryptophan,4TBDMS,isomer #1	C[C@@H](C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3335.2	Standard polar	33892256
Alanyltryptophan,4TBDMS,isomer #2	C[C@@H](C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3686.0	Semi standard non polar	33892256
Alanyltryptophan,4TBDMS,isomer #2	C[C@@H](C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3510.5	Standard non polar	33892256
Alanyltryptophan,4TBDMS,isomer #2	C[C@@H](C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3364.6	Standard polar	33892256
Alanyltryptophan,4TBDMS,isomer #3	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3542.9	Semi standard non polar	33892256
Alanyltryptophan,4TBDMS,isomer #3	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3478.1	Standard non polar	33892256
Alanyltryptophan,4TBDMS,isomer #3	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3340.9	Standard polar	33892256
Alanyltryptophan,4TBDMS,isomer #4	C[C@@H](C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3717.6	Semi standard non polar	33892256
Alanyltryptophan,4TBDMS,isomer #4	C[C@@H](C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3546.0	Standard non polar	33892256
Alanyltryptophan,4TBDMS,isomer #4	C[C@@H](C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3388.4	Standard polar	33892256
Alanyltryptophan,5TBDMS,isomer #1	C[C@@H](C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3892.5	Semi standard non polar	33892256
Alanyltryptophan,5TBDMS,isomer #1	C[C@@H](C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3720.8	Standard non polar	33892256
Alanyltryptophan,5TBDMS,isomer #1	C[C@@H](C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3316.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Alanyltryptophan 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 - Alanyltryptophan 10V, Positive-QTOF	splash10-057i-3190000000-72eb4846eafc7134b7f2	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanyltryptophan 20V, Positive-QTOF	splash10-0006-9420000000-a776ce4fd1c2f650fc65	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanyltryptophan 40V, Positive-QTOF	splash10-001l-3900000000-30d28cd90eb6143cf975	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanyltryptophan 10V, Negative-QTOF	splash10-00di-0090000000-eaddbaa858929d511cd7	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanyltryptophan 20V, Negative-QTOF	splash10-00ei-4590000000-5451baff43024ce29af3	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanyltryptophan 40V, Negative-QTOF	splash10-00du-9710000000-5005d49e1bea32510eb8	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanyltryptophan 10V, Negative-QTOF	splash10-00di-1290000000-2530fda1b7f249afccea	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanyltryptophan 20V, Negative-QTOF	splash10-00xr-9840000000-1232255f757404f2ada7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanyltryptophan 40V, Negative-QTOF	splash10-014l-3900000000-aec726a0bfc514ed1ce0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanyltryptophan 10V, Positive-QTOF	splash10-056r-0190000000-dc799d207c2f9e97ccfe	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanyltryptophan 20V, Positive-QTOF	splash10-0a4u-1920000000-d9f7a6bc4ba421efa6fd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanyltryptophan 40V, Positive-QTOF	splash10-0006-4900000000-bf9fa9fea8d0baf24347	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Feces
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	25037050	details
Urine	Detected and Quantified	0.033 umol/mmol creatinine	Adult (>18 years old)	Both	Normal	19309105	details

Abnormal Concentrations

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

Associated Disorders and Diseases

Disease References

Colorectal cancer

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

Associated OMIM IDs

114500 (Colorectal cancer)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

76986

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85362

PDB ID

Not Available

ChEBI ID

73808

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

Schroder S, Surmann P: Photoallergenic potential testing by online irradiation and HPLC. Pharmazie. 2010 May;65(5):339-42. [PubMed:20503925 ]
Pingitore F, Wesdemiotis C: Characterization of dipeptide isomers by tandem mass spectrometry of their mono- versus dilithiated complexes. Anal Chem. 2005 Mar 15;77(6):1796-806. [PubMed:15762588 ]
Kano K, Hasegawa H, Miyamura M: Chiral recognition of dipeptide methyl esters by an anionic beta-cyclodextrin. Chirality. 2001 Aug;13(8):474-82. [PubMed:11466771 ]
Fleming GR, Morris JM, Robbins RJ, Woolfe GJ, Thistlethwaite PJ, Robinson GW: Nonexponential fluorescence decay of aqueous tryptophan and two related peptides by picosecond spectroscopy. Proc Natl Acad Sci U S A. 1978 Oct;75(10):4652-6. [PubMed:16592569 ]
Fujihara A, Matsumoto H, Shibata Y, Ishikawa H, Fuke K: Photodissociation and spectroscopic study of cold protonated dipeptides. J Phys Chem A. 2008 Feb 21;112(7):1457-63. doi: 10.1021/jp709614e. Epub 2008 Jan 29. [PubMed:18225873 ]

Showing metabocard for Alanyltryptophan (HMDB0013209)

MOL for HMDB0013209 (Alanyltryptophan)

3D MOL for HMDB0013209 (Alanyltryptophan)

3D SDF for HMDB0013209 (Alanyltryptophan)

3D-SDF for HMDB0013209 (Alanyltryptophan)

PDB for HMDB0013209 (Alanyltryptophan)

3D PDB for HMDB0013209 (Alanyltryptophan)

SMILES for HMDB0013209 (Alanyltryptophan)

INCHI for HMDB0013209 (Alanyltryptophan)

Structure for HMDB0013209 (Alanyltryptophan)

3D Structure for HMDB0013209 (Alanyltryptophan)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra