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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:27:34 UTC

Update Date

2021-09-26 22:58:25 UTC

HMDB ID

HMDB0248231

Secondary Accession Numbers

None

Metabolite Identification

Common Name

alpha-Methyl-DL-tryptophan

Description

alpha-Methyl-DL-tryptophan, also known as α-methyl-DL-tryptophan, belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Based on a literature review a significant number of articles have been published on alpha-Methyl-DL-tryptophan. This compound has been identified in human blood as reported by (PMID: 31557052 ). Alpha-methyl-dl-tryptophan is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically alpha-Methyl-DL-tryptophan is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0248231
     RDKit          3D
alpha-Methyl-DL-tryptophan
 30 31  0  0  0  0  0  0  0  0999 V2000
   -3.1303   -1.3708   -0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8882   -0.4650   -0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2245   -0.6476   -1.5317 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0535   -0.6820    0.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1578    0.1255    1.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3565    1.2725    1.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6062    1.7170    1.4996 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2597    0.8976    0.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5273    0.8696    0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9305   -0.1314   -0.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0592   -1.1448   -1.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7797   -1.1109   -0.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3543   -0.1187    0.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    0.9218   -0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0490    1.1458    0.9525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3695    1.8924   -1.1010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7006   -1.2721   -1.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7430   -2.4161   -0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7425   -1.1563    0.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9407   -0.7677   -2.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5581    0.1340   -1.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8048   -1.7833    0.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6244   -0.5264    1.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3415    1.7949    2.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0741    2.5788    1.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2212    1.6623    0.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9361   -0.1479   -1.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3441   -1.9485   -1.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1007   -1.9174   -0.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0787    2.5949   -1.2559 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  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  2 14  1  0
 14 15  2  0
 14 16  1  0
 13  5  1  0
 13  8  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  6 24  1  0
  7 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 16 30  1  0
M  END


  Mrv1652309112103272D          

 16 17  0  0  0  0            999 V2000
    0.2483   -3.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -2.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7302   -2.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851   -3.2777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822   -1.8800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0947   -1.5146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
  4 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  2 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248231

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N2O2/c1-12(13,11(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,14H,6,13H2,1H3,(H,15,16)

> <INCHI_KEY>
ZTTWHZHBPDYSQB-UHFFFAOYSA-N

> <FORMULA>
C12H14N2O2

> <MOLECULAR_WEIGHT>
218.256

> <EXACT_MASS>
218.105527699

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
22.869404355484647

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.73

> <JCHEM_LOGP>
-0.6530645791379669

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.15324117297745

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.560174377176801

> <JCHEM_PKA_STRONGEST_BASIC>
9.639473246405286

> <JCHEM_POLAR_SURFACE_AREA>
79.11

> <JCHEM_REFRACTIVITY>
60.91610000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-(1H-indol-3-yl)-2-methylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248231
     RDKit          3D
alpha-Methyl-DL-tryptophan
 30 31  0  0  0  0  0  0  0  0999 V2000
   -3.1303   -1.3708   -0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8882   -0.4650   -0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2245   -0.6476   -1.5317 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0535   -0.6820    0.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1578    0.1255    1.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3565    1.2725    1.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6062    1.7170    1.4996 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2597    0.8976    0.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5273    0.8696    0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9305   -0.1314   -0.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0592   -1.1448   -1.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7797   -1.1109   -0.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3543   -0.1187    0.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    0.9218   -0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0490    1.1458    0.9525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3695    1.8924   -1.1010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7006   -1.2721   -1.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7430   -2.4161   -0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7425   -1.1563    0.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9407   -0.7677   -2.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5581    0.1340   -1.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8048   -1.7833    0.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6244   -0.5264    1.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3415    1.7949    2.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0741    2.5788    1.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2212    1.6623    0.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9361   -0.1479   -1.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3441   -1.9485   -1.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1007   -1.9174   -0.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0787    2.5949   -1.2559 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  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  2 14  1  0
 14 15  2  0
 14 16  1  0
 13  5  1  0
 13  8  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  6 24  1  0
  7 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 16 30  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       0.464  -5.840   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.143  -4.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.650  -4.013   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       2.126  -0.057   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.363  -4.654   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.839  -6.118   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -2.393  -3.509   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      -0.177  -2.827   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3   13   16                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   12                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7    4                                                  
CONECT   13    2   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16    2                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0248231
HETATM    1  C1  UNL     1      -3.130  -1.371  -0.261  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.888  -0.465  -0.286  1.00  0.00           C  
HETATM    3  N1  UNL     1      -1.224  -0.648  -1.532  1.00  0.00           N  
HETATM    4  C3  UNL     1      -1.054  -0.682   0.936  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.158   0.126   1.010  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.356   1.273   1.718  1.00  0.00           C  
HETATM    7  N2  UNL     1       1.606   1.717   1.500  1.00  0.00           N  
HETATM    8  C6  UNL     1       2.260   0.898   0.659  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.527   0.870   0.112  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.930  -0.131  -0.743  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.059  -1.145  -1.075  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.780  -1.111  -0.519  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.354  -0.119   0.338  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.458   0.922  -0.147  1.00  0.00           C  
HETATM   15  O1  UNL     1      -3.049   1.146   0.953  1.00  0.00           O  
HETATM   16  O2  UNL     1      -2.369   1.892  -1.101  1.00  0.00           O  
HETATM   17  H1  UNL     1      -3.701  -1.272  -1.185  1.00  0.00           H  
HETATM   18  H2  UNL     1      -2.743  -2.416  -0.191  1.00  0.00           H  
HETATM   19  H3  UNL     1      -3.743  -1.156   0.635  1.00  0.00           H  
HETATM   20  H4  UNL     1      -1.941  -0.768  -2.279  1.00  0.00           H  
HETATM   21  H5  UNL     1      -0.558   0.134  -1.737  1.00  0.00           H  
HETATM   22  H6  UNL     1      -0.805  -1.783   0.956  1.00  0.00           H  
HETATM   23  H7  UNL     1      -1.624  -0.526   1.879  1.00  0.00           H  
HETATM   24  H8  UNL     1      -0.341   1.795   2.372  1.00  0.00           H  
HETATM   25  H9  UNL     1       2.074   2.579   1.899  1.00  0.00           H  
HETATM   26  H10 UNL     1       4.221   1.662   0.366  1.00  0.00           H  
HETATM   27  H11 UNL     1       4.936  -0.148  -1.173  1.00  0.00           H  
HETATM   28  H12 UNL     1       3.344  -1.948  -1.745  1.00  0.00           H  
HETATM   29  H13 UNL     1       1.101  -1.917  -0.780  1.00  0.00           H  
HETATM   30  H14 UNL     1      -3.079   2.595  -1.256  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    4   14
CONECT    3   20   21
CONECT    4    5   22   23
CONECT    5    6    6   13
CONECT    6    7   24
CONECT    7    8   25
CONECT    8    9    9   13
CONECT    9   10   26
CONECT   10   11   11   27
CONECT   11   12   28
CONECT   12   13   13   29
CONECT   14   15   15   16
CONECT   16   30
END

HMDB0248231
     RDKit          3D
alpha-Methyl-DL-tryptophan
 30 31  0  0  0  0  0  0  0  0999 V2000
   -3.1303   -1.3708   -0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8882   -0.4650   -0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2245   -0.6476   -1.5317 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0535   -0.6820    0.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1578    0.1255    1.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3565    1.2725    1.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6062    1.7170    1.4996 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2597    0.8976    0.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5273    0.8696    0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9305   -0.1314   -0.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0592   -1.1448   -1.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7797   -1.1109   -0.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3543   -0.1187    0.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    0.9218   -0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0490    1.1458    0.9525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3695    1.8924   -1.1010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7006   -1.2721   -1.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7430   -2.4161   -0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7425   -1.1563    0.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9407   -0.7677   -2.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5581    0.1340   -1.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8048   -1.7833    0.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6244   -0.5264    1.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3415    1.7949    2.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0741    2.5788    1.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2212    1.6623    0.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9361   -0.1479   -1.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3441   -1.9485   -1.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1007   -1.9174   -0.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0787    2.5949   -1.2559 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  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  2 14  1  0
 14 15  2  0
 14 16  1  0
 13  5  1  0
 13  8  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  6 24  1  0
  7 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 16 30  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
a-Methyl-DL-tryptophan	Generator
Α-methyl-DL-tryptophan	Generator
a-Methyltryptophan	HMDB
Α-methyltryptophan	HMDB
alpha-(11C)Methyl-L-tryptophan	HMDB
alpha-(14C)Methyl-tryptophan	HMDB
alpha-Methyl-L-tryptophan	HMDB
alpha-Methyltryptophan, (+)-isomer	HMDB
alpha-Methyltryptophan, (-)-isomer	HMDB
alpha-Methyltryptophan, (D)-isomer	HMDB
alpha-Methyltryptophan, (DL)-isomer	HMDB
alpha-Methyltryptophan, (L)-isomer	HMDB
alpha-Methyltryptophan	HMDB

Chemical Formula

C₁₂H₁₄N₂O₂

Average Molecular Weight

218.256

Monoisotopic Molecular Weight

218.105527699

IUPAC Name

2-amino-3-(1H-indol-3-yl)-2-methylpropanoic acid

Traditional Name

2-amino-3-(1H-indol-3-yl)-2-methylpropanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C12H14N2O2/c1-12(13,11(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,14H,6,13H2,1H3,(H,15,16)

InChI Key

ZTTWHZHBPDYSQB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids

Alternative Parents

Substituents

Alpha-amino acid
3-alkylindole
Indole
Indole or derivatives
Aralkylamine
Substituted pyrrole
Benzenoid
Heteroaromatic compound
Pyrrole
Amino acid
Azacycle
Organoheterocyclic compound
Carboxylic acid
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Primary aliphatic amine
Organopnictogen compound
Organic oxygen compound
Organic oxide
Carbonyl group
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.73	ALOGPS
logP	-0.65	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	2.56	ChemAxon
pKa (Strongest Basic)	9.64	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	79.11 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	60.92 m³·mol⁻¹	ChemAxon
Polarizability	22.87 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-2H]-	175.934	30932474
DeepCCS	[M+Na]+	151.473	30932474
AllCCS	[M+H]+	148.9	32859911
AllCCS	[M+H-H2O]+	144.9	32859911
AllCCS	[M+NH4]+	152.6	32859911
AllCCS	[M+Na]+	153.7	32859911
AllCCS	[M-H]-	151.3	32859911
AllCCS	[M+Na-2H]-	151.5	32859911
AllCCS	[M+HCOO]-	151.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	9.8366 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.45 minutes	32390414

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
alpha-Methyl-DL-tryptophan,1TMS,isomer #1	CC(N)(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C	2203.8	Semi standard non polar	33892256
alpha-Methyl-DL-tryptophan,1TMS,isomer #1	CC(N)(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C	2086.3	Standard non polar	33892256
alpha-Methyl-DL-tryptophan,1TMS,isomer #1	CC(N)(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C	2925.2	Standard polar	33892256
alpha-Methyl-DL-tryptophan,1TMS,isomer #2	CC(CC1=C[NH]C2=CC=CC=C12)(N[Si](C)(C)C)C(=O)O	2244.3	Semi standard non polar	33892256
alpha-Methyl-DL-tryptophan,1TMS,isomer #2	CC(CC1=C[NH]C2=CC=CC=C12)(N[Si](C)(C)C)C(=O)O	2124.2	Standard non polar	33892256
alpha-Methyl-DL-tryptophan,1TMS,isomer #2	CC(CC1=C[NH]C2=CC=CC=C12)(N[Si](C)(C)C)C(=O)O	2962.6	Standard polar	33892256
alpha-Methyl-DL-tryptophan,1TMS,isomer #3	CC(N)(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	2259.9	Semi standard non polar	33892256
alpha-Methyl-DL-tryptophan,1TMS,isomer #3	CC(N)(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	2159.0	Standard non polar	33892256
alpha-Methyl-DL-tryptophan,1TMS,isomer #3	CC(N)(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	3093.3	Standard polar	33892256
alpha-Methyl-DL-tryptophan,2TMS,isomer #1	CC(CC1=C[NH]C2=CC=CC=C12)(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2228.1	Semi standard non polar	33892256
alpha-Methyl-DL-tryptophan,2TMS,isomer #1	CC(CC1=C[NH]C2=CC=CC=C12)(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2191.3	Standard non polar	33892256
alpha-Methyl-DL-tryptophan,2TMS,isomer #1	CC(CC1=C[NH]C2=CC=CC=C12)(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2545.9	Standard polar	33892256
alpha-Methyl-DL-tryptophan,2TMS,isomer #2	CC(N)(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C	2219.4	Semi standard non polar	33892256
alpha-Methyl-DL-tryptophan,2TMS,isomer #2	CC(N)(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C	2207.8	Standard non polar	33892256
alpha-Methyl-DL-tryptophan,2TMS,isomer #2	CC(N)(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C	2655.6	Standard polar	33892256
alpha-Methyl-DL-tryptophan,2TMS,isomer #3	CC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(N[Si](C)(C)C)C(=O)O	2273.8	Semi standard non polar	33892256
alpha-Methyl-DL-tryptophan,2TMS,isomer #3	CC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(N[Si](C)(C)C)C(=O)O	2224.1	Standard non polar	33892256
alpha-Methyl-DL-tryptophan,2TMS,isomer #3	CC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(N[Si](C)(C)C)C(=O)O	2678.4	Standard polar	33892256
alpha-Methyl-DL-tryptophan,2TMS,isomer #4	CC(CC1=C[NH]C2=CC=CC=C12)(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2425.3	Semi standard non polar	33892256
alpha-Methyl-DL-tryptophan,2TMS,isomer #4	CC(CC1=C[NH]C2=CC=CC=C12)(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2296.7	Standard non polar	33892256
alpha-Methyl-DL-tryptophan,2TMS,isomer #4	CC(CC1=C[NH]C2=CC=CC=C12)(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2845.0	Standard polar	33892256
alpha-Methyl-DL-tryptophan,3TMS,isomer #1	CC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2239.9	Semi standard non polar	33892256
alpha-Methyl-DL-tryptophan,3TMS,isomer #1	CC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2259.1	Standard non polar	33892256
alpha-Methyl-DL-tryptophan,3TMS,isomer #1	CC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2412.9	Standard polar	33892256
alpha-Methyl-DL-tryptophan,3TMS,isomer #2	CC(CC1=C[NH]C2=CC=CC=C12)(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2397.3	Semi standard non polar	33892256
alpha-Methyl-DL-tryptophan,3TMS,isomer #2	CC(CC1=C[NH]C2=CC=CC=C12)(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2357.7	Standard non polar	33892256
alpha-Methyl-DL-tryptophan,3TMS,isomer #2	CC(CC1=C[NH]C2=CC=CC=C12)(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2519.0	Standard polar	33892256
alpha-Methyl-DL-tryptophan,3TMS,isomer #3	CC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2469.5	Semi standard non polar	33892256
alpha-Methyl-DL-tryptophan,3TMS,isomer #3	CC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2373.4	Standard non polar	33892256
alpha-Methyl-DL-tryptophan,3TMS,isomer #3	CC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2633.9	Standard polar	33892256
alpha-Methyl-DL-tryptophan,4TMS,isomer #1	CC(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	2452.0	Semi standard non polar	33892256
alpha-Methyl-DL-tryptophan,4TMS,isomer #1	CC(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	2410.1	Standard non polar	33892256
alpha-Methyl-DL-tryptophan,4TMS,isomer #1	CC(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	2419.3	Standard polar	33892256
alpha-Methyl-DL-tryptophan,1TBDMS,isomer #1	CC(N)(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	2501.2	Semi standard non polar	33892256
alpha-Methyl-DL-tryptophan,1TBDMS,isomer #1	CC(N)(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	2301.4	Standard non polar	33892256
alpha-Methyl-DL-tryptophan,1TBDMS,isomer #1	CC(N)(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	2991.9	Standard polar	33892256
alpha-Methyl-DL-tryptophan,1TBDMS,isomer #2	CC(CC1=C[NH]C2=CC=CC=C12)(N[Si](C)(C)C(C)(C)C)C(=O)O	2507.8	Semi standard non polar	33892256
alpha-Methyl-DL-tryptophan,1TBDMS,isomer #2	CC(CC1=C[NH]C2=CC=CC=C12)(N[Si](C)(C)C(C)(C)C)C(=O)O	2352.2	Standard non polar	33892256
alpha-Methyl-DL-tryptophan,1TBDMS,isomer #2	CC(CC1=C[NH]C2=CC=CC=C12)(N[Si](C)(C)C(C)(C)C)C(=O)O	2976.7	Standard polar	33892256
alpha-Methyl-DL-tryptophan,1TBDMS,isomer #3	CC(N)(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	2512.5	Semi standard non polar	33892256
alpha-Methyl-DL-tryptophan,1TBDMS,isomer #3	CC(N)(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	2353.2	Standard non polar	33892256
alpha-Methyl-DL-tryptophan,1TBDMS,isomer #3	CC(N)(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	3149.5	Standard polar	33892256
alpha-Methyl-DL-tryptophan,2TBDMS,isomer #1	CC(CC1=C[NH]C2=CC=CC=C12)(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2729.6	Semi standard non polar	33892256
alpha-Methyl-DL-tryptophan,2TBDMS,isomer #1	CC(CC1=C[NH]C2=CC=CC=C12)(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2643.1	Standard non polar	33892256
alpha-Methyl-DL-tryptophan,2TBDMS,isomer #1	CC(CC1=C[NH]C2=CC=CC=C12)(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2726.5	Standard polar	33892256
alpha-Methyl-DL-tryptophan,2TBDMS,isomer #2	CC(N)(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	2699.7	Semi standard non polar	33892256
alpha-Methyl-DL-tryptophan,2TBDMS,isomer #2	CC(N)(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	2620.4	Standard non polar	33892256
alpha-Methyl-DL-tryptophan,2TBDMS,isomer #2	CC(N)(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	2819.7	Standard polar	33892256
alpha-Methyl-DL-tryptophan,2TBDMS,isomer #3	CC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)(N[Si](C)(C)C(C)(C)C)C(=O)O	2751.2	Semi standard non polar	33892256
alpha-Methyl-DL-tryptophan,2TBDMS,isomer #3	CC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)(N[Si](C)(C)C(C)(C)C)C(=O)O	2648.8	Standard non polar	33892256
alpha-Methyl-DL-tryptophan,2TBDMS,isomer #3	CC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)(N[Si](C)(C)C(C)(C)C)C(=O)O	2832.2	Standard polar	33892256
alpha-Methyl-DL-tryptophan,2TBDMS,isomer #4	CC(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	2924.5	Semi standard non polar	33892256
alpha-Methyl-DL-tryptophan,2TBDMS,isomer #4	CC(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	2725.8	Standard non polar	33892256
alpha-Methyl-DL-tryptophan,2TBDMS,isomer #4	CC(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	2898.4	Standard polar	33892256
alpha-Methyl-DL-tryptophan,3TBDMS,isomer #1	CC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2878.5	Semi standard non polar	33892256
alpha-Methyl-DL-tryptophan,3TBDMS,isomer #1	CC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2872.6	Standard non polar	33892256
alpha-Methyl-DL-tryptophan,3TBDMS,isomer #1	CC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2722.7	Standard polar	33892256
alpha-Methyl-DL-tryptophan,3TBDMS,isomer #2	CC(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	3118.9	Semi standard non polar	33892256
alpha-Methyl-DL-tryptophan,3TBDMS,isomer #2	CC(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	2987.6	Standard non polar	33892256
alpha-Methyl-DL-tryptophan,3TBDMS,isomer #2	CC(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	2775.5	Standard polar	33892256
alpha-Methyl-DL-tryptophan,3TBDMS,isomer #3	CC(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	3109.7	Semi standard non polar	33892256
alpha-Methyl-DL-tryptophan,3TBDMS,isomer #3	CC(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	2954.2	Standard non polar	33892256
alpha-Methyl-DL-tryptophan,3TBDMS,isomer #3	CC(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	2860.7	Standard polar	33892256
alpha-Methyl-DL-tryptophan,4TBDMS,isomer #1	CC(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	3277.6	Semi standard non polar	33892256
alpha-Methyl-DL-tryptophan,4TBDMS,isomer #1	CC(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	3151.5	Standard non polar	33892256
alpha-Methyl-DL-tryptophan,4TBDMS,isomer #1	CC(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	2754.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Methyl-DL-tryptophan GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-6910000000-3a856396646c8039d0b0	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Methyl-DL-tryptophan GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Methyl-DL-tryptophan GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Methyl-DL-tryptophan 10V, Positive-QTOF	splash10-0ldi-0690000000-d252cf68afb11bf1b9fe	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Methyl-DL-tryptophan 20V, Positive-QTOF	splash10-0a4i-0910000000-76f392826f4c61981547	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Methyl-DL-tryptophan 40V, Positive-QTOF	splash10-0560-1900000000-0772d7404781cd926c6c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Methyl-DL-tryptophan 10V, Negative-QTOF	splash10-014i-0390000000-6bc60baa8393f029a61f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Methyl-DL-tryptophan 20V, Negative-QTOF	splash10-00gi-6900000000-e730d413ce4f4579975a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Methyl-DL-tryptophan 40V, Negative-QTOF	splash10-002f-9600000000-34da6fa5b6149cda38af	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

86134

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

95438

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for alpha-Methyl-DL-tryptophan (HMDB0248231)

MOL for HMDB0248231 (alpha-Methyl-DL-tryptophan)

3D MOL for HMDB0248231 (alpha-Methyl-DL-tryptophan)

3D SDF for HMDB0248231 (alpha-Methyl-DL-tryptophan)

3D-SDF for HMDB0248231 (alpha-Methyl-DL-tryptophan)

PDB for HMDB0248231 (alpha-Methyl-DL-tryptophan)

3D PDB for HMDB0248231 (alpha-Methyl-DL-tryptophan)

SMILES for HMDB0248231 (alpha-Methyl-DL-tryptophan)

INCHI for HMDB0248231 (alpha-Methyl-DL-tryptophan)

Structure for HMDB0248231 (alpha-Methyl-DL-tryptophan)

3D Structure for HMDB0248231 (alpha-Methyl-DL-tryptophan)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra