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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:03:39 UTC

Update Date

2021-09-14 15:46:12 UTC

HMDB ID

HMDB0029089

Secondary Accession Numbers

HMDB29089

Metabolite Identification

Common Name

Tryptophyl-Methionine

Description

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

Structure

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

HMDB0029089
     RDKit          3D
Tryptophyl-Methionine
 44 45  0  0  0  0  0  0  0  0999 V2000
   -6.1659   -1.8647   -1.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6151   -0.4339   -2.5640 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7763    0.7972   -1.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4879    0.2583   -0.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7849    1.3016   -0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5223    0.7720    0.3636 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3345    1.4216   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3330    2.4381   -0.7576 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0152    0.9632    0.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0783    1.7753   -0.0277 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1882   -0.5136    0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5184   -0.9939    0.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946   -1.6481    1.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0977   -1.9074    1.9609 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7339   -1.4715    0.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543   -1.5180    0.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4255   -0.9819   -0.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4635   -0.4124   -1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1384   -0.3746   -1.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7412   -0.8955    0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6248    1.7182    0.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1637    1.4472    2.1673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8333    2.3627    0.9412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9868   -1.6416   -0.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2484   -2.0124   -1.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5583   -2.7368   -1.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5512    1.6692   -2.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4510    1.0396   -0.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8239   -0.0907   -1.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6847   -0.6723   -0.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6250    2.1843   -0.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5120   -0.0499    0.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9757    1.1180    1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9609    2.1240   -1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3206    2.5221    0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4058   -1.0423    0.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0248   -0.7571   -0.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0438   -1.8779    2.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5541   -2.3949    2.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8129   -1.9625    1.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4801   -1.0056   -1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7399    0.0103   -2.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3726    0.0737   -1.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8576    3.2624    0.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  5 21  1  0
 21 22  2  0
 21 23  1  0
 20 12  1  0
 20 15  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  6 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 13 38  1  0
 14 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 23 44  1  0
M  END


  Mrv1652304062014192D          

 23 24  0  0  0  0            999 V2000
   -6.9260   -1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2116   -2.1177    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4971   -1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7826   -2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0681   -1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3537   -2.1177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6392   -1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6392   -0.8802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9247   -2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9247   -2.9427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2103   -1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4958   -2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4095   -2.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3974   -3.1097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8099   -2.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2579   -1.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5128   -0.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3198   -0.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8718   -1.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6169   -2.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0681   -0.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3537   -0.4677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7826   -0.4677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
  5 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029089

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H21N3O3S/c1-23-7-6-14(16(21)22)19-15(20)12(17)8-10-9-18-13-5-3-2-4-11(10)13/h2-5,9,12,14,18H,6-8,17H2,1H3,(H,19,20)(H,21,22)

> <INCHI_KEY>
BVZABQIRMYTKCF-UHFFFAOYSA-N

> <FORMULA>
C16H21N3O3S

> <MOLECULAR_WEIGHT>
335.421

> <EXACT_MASS>
335.130362243

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
35.58959054220722

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2-amino-3-(1H-indol-3-yl)propanamido]-4-(methylsulfanyl)butanoic acid

> <ALOGPS_LOGP>
-0.34

> <JCHEM_LOGP>
-0.9727750332020726

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.790922487101852

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7716907097427947

> <JCHEM_PKA_STRONGEST_BASIC>
7.959217126408111

> <JCHEM_POLAR_SURFACE_AREA>
108.21000000000001

> <JCHEM_REFRACTIVITY>
90.58890000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-amino-3-(1H-indol-3-yl)propanamido]-4-(methylsulfanyl)butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029089
     RDKit          3D
Tryptophyl-Methionine
 44 45  0  0  0  0  0  0  0  0999 V2000
   -6.1659   -1.8647   -1.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6151   -0.4339   -2.5640 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7763    0.7972   -1.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4879    0.2583   -0.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7849    1.3016   -0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5223    0.7720    0.3636 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3345    1.4216   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3330    2.4381   -0.7576 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0152    0.9632    0.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0783    1.7753   -0.0277 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1882   -0.5136    0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5184   -0.9939    0.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946   -1.6481    1.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0977   -1.9074    1.9609 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7339   -1.4715    0.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543   -1.5180    0.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4255   -0.9819   -0.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4635   -0.4124   -1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1384   -0.3746   -1.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7412   -0.8955    0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6248    1.7182    0.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1637    1.4472    2.1673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8333    2.3627    0.9412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9868   -1.6416   -0.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2484   -2.0124   -1.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5583   -2.7368   -1.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5512    1.6692   -2.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4510    1.0396   -0.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8239   -0.0907   -1.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6847   -0.6723   -0.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6250    2.1843   -0.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5120   -0.0499    0.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9757    1.1180    1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9609    2.1240   -1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3206    2.5221    0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4058   -1.0423    0.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0248   -0.7571   -0.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0438   -1.8779    2.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5541   -2.3949    2.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8129   -1.9625    1.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4801   -1.0056   -1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7399    0.0103   -2.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3726    0.0737   -1.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8576    3.2624    0.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  5 21  1  0
 21 22  2  0
 21 23  1  0
 20 12  1  0
 20 15  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  6 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 13 38  1  0
 14 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 23 44  1  0
M  END

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0     -12.929  -3.183   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0     -11.595  -3.953   0.000  0.00  0.00           S+0
HETATM    3  C   UNK     0     -10.261  -3.183   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.928  -3.953   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.594  -3.183   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -6.260  -3.953   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -4.927  -3.183   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.927  -1.643   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.593  -3.953   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -3.593  -5.493   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -2.259  -3.183   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.925  -3.953   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.764  -5.485   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       0.742  -5.805   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       1.512  -4.471   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.481  -3.327   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.957  -1.862   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.464  -1.542   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.494  -2.686   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.018  -4.151   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -7.594  -1.643   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -6.260  -0.873   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -8.928  -0.873   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   21                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   12   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21    5   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

COMPND    HMDB0029089
HETATM    1  C1  UNL     1      -6.166  -1.865  -1.626  1.00  0.00           C  
HETATM    2  S1  UNL     1      -5.615  -0.434  -2.564  1.00  0.00           S  
HETATM    3  C2  UNL     1      -4.776   0.797  -1.508  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.488   0.258  -0.966  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.785   1.302  -0.145  1.00  0.00           C  
HETATM    6  N1  UNL     1      -1.522   0.772   0.364  1.00  0.00           N  
HETATM    7  C5  UNL     1      -0.334   1.422  -0.006  1.00  0.00           C  
HETATM    8  O1  UNL     1      -0.333   2.438  -0.758  1.00  0.00           O  
HETATM    9  C6  UNL     1       1.015   0.963   0.459  1.00  0.00           C  
HETATM   10  N2  UNL     1       2.078   1.775  -0.028  1.00  0.00           N  
HETATM   11  C7  UNL     1       1.188  -0.514   0.245  1.00  0.00           C  
HETATM   12  C8  UNL     1       2.518  -0.994   0.695  1.00  0.00           C  
HETATM   13  C9  UNL     1       2.795  -1.648   1.904  1.00  0.00           C  
HETATM   14  N3  UNL     1       4.098  -1.907   1.961  1.00  0.00           N  
HETATM   15  C10 UNL     1       4.734  -1.472   0.865  1.00  0.00           C  
HETATM   16  C11 UNL     1       6.054  -1.518   0.485  1.00  0.00           C  
HETATM   17  C12 UNL     1       6.426  -0.982  -0.725  1.00  0.00           C  
HETATM   18  C13 UNL     1       5.463  -0.412  -1.525  1.00  0.00           C  
HETATM   19  C14 UNL     1       4.138  -0.375  -1.126  1.00  0.00           C  
HETATM   20  C15 UNL     1       3.741  -0.896   0.065  1.00  0.00           C  
HETATM   21  C16 UNL     1      -3.625   1.718   0.993  1.00  0.00           C  
HETATM   22  O2  UNL     1      -3.164   1.447   2.167  1.00  0.00           O  
HETATM   23  O3  UNL     1      -4.833   2.363   0.941  1.00  0.00           O  
HETATM   24  H1  UNL     1      -5.987  -1.642  -0.543  1.00  0.00           H  
HETATM   25  H2  UNL     1      -7.248  -2.012  -1.842  1.00  0.00           H  
HETATM   26  H3  UNL     1      -5.558  -2.737  -1.969  1.00  0.00           H  
HETATM   27  H4  UNL     1      -4.551   1.669  -2.148  1.00  0.00           H  
HETATM   28  H5  UNL     1      -5.451   1.040  -0.643  1.00  0.00           H  
HETATM   29  H6  UNL     1      -2.824  -0.091  -1.814  1.00  0.00           H  
HETATM   30  H7  UNL     1      -3.685  -0.672  -0.372  1.00  0.00           H  
HETATM   31  H8  UNL     1      -2.625   2.184  -0.787  1.00  0.00           H  
HETATM   32  H9  UNL     1      -1.512  -0.050   0.972  1.00  0.00           H  
HETATM   33  H10 UNL     1       0.976   1.118   1.580  1.00  0.00           H  
HETATM   34  H11 UNL     1       1.961   2.124  -1.004  1.00  0.00           H  
HETATM   35  H12 UNL     1       2.321   2.522   0.650  1.00  0.00           H  
HETATM   36  H13 UNL     1       0.406  -1.042   0.812  1.00  0.00           H  
HETATM   37  H14 UNL     1       1.025  -0.757  -0.827  1.00  0.00           H  
HETATM   38  H15 UNL     1       2.044  -1.878   2.626  1.00  0.00           H  
HETATM   39  H16 UNL     1       4.554  -2.395   2.774  1.00  0.00           H  
HETATM   40  H17 UNL     1       6.813  -1.962   1.107  1.00  0.00           H  
HETATM   41  H18 UNL     1       7.480  -1.006  -1.056  1.00  0.00           H  
HETATM   42  H19 UNL     1       5.740   0.010  -2.473  1.00  0.00           H  
HETATM   43  H20 UNL     1       3.373   0.074  -1.767  1.00  0.00           H  
HETATM   44  H21 UNL     1      -4.858   3.262   0.455  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3
CONECT    3    4   27   28
CONECT    4    5   29   30
CONECT    5    6   21   31
CONECT    6    7   32
CONECT    7    8    8    9
CONECT    9   10   11   33
CONECT   10   34   35
CONECT   11   12   36   37
CONECT   12   13   13   20
CONECT   13   14   38
CONECT   14   15   39
CONECT   15   16   16   20
CONECT   16   17   40
CONECT   17   18   18   41
CONECT   18   19   42
CONECT   19   20   20   43
CONECT   21   22   22   23
CONECT   23   44
END

HMDB0029089
     RDKit          3D
Tryptophyl-Methionine
 44 45  0  0  0  0  0  0  0  0999 V2000
   -6.1659   -1.8647   -1.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6151   -0.4339   -2.5640 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7763    0.7972   -1.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4879    0.2583   -0.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7849    1.3016   -0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5223    0.7720    0.3636 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3345    1.4216   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3330    2.4381   -0.7576 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0152    0.9632    0.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0783    1.7753   -0.0277 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1882   -0.5136    0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5184   -0.9939    0.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946   -1.6481    1.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0977   -1.9074    1.9609 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7339   -1.4715    0.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543   -1.5180    0.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4255   -0.9819   -0.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4635   -0.4124   -1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1384   -0.3746   -1.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7412   -0.8955    0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6248    1.7182    0.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1637    1.4472    2.1673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8333    2.3627    0.9412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9868   -1.6416   -0.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2484   -2.0124   -1.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5583   -2.7368   -1.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5512    1.6692   -2.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4510    1.0396   -0.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8239   -0.0907   -1.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6847   -0.6723   -0.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6250    2.1843   -0.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5120   -0.0499    0.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9757    1.1180    1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9609    2.1240   -1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3206    2.5221    0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4058   -1.0423    0.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0248   -0.7571   -0.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0438   -1.8779    2.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5541   -2.3949    2.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8129   -1.9625    1.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4801   -1.0056   -1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7399    0.0103   -2.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3726    0.0737   -1.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8576    3.2624    0.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  5 21  1  0
 21 22  2  0
 21 23  1  0
 20 12  1  0
 20 15  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  6 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 13 38  1  0
 14 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 23 44  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
L-Tryptophyl-L-methionine	HMDB
TRP-Met	HMDB
Tryptophan methionine dipeptide	HMDB
Tryptophan-methionine dipeptide	HMDB
Tryptophylmethionine	HMDB
W-m Dipeptide	HMDB
WM Dipeptide	HMDB
2-{[2-amino-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}-4-(methylsulfanyl)butanoate	HMDB
2-{[2-amino-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}-4-(methylsulphanyl)butanoate	HMDB
2-{[2-amino-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}-4-(methylsulphanyl)butanoic acid	HMDB

Chemical Formula

C₁₆H₂₁N₃O₃S

Average Molecular Weight

335.421

Monoisotopic Molecular Weight

335.130362243

IUPAC Name

2-[2-amino-3-(1H-indol-3-yl)propanamido]-4-(methylsulfanyl)butanoic acid

Traditional Name

2-[2-amino-3-(1H-indol-3-yl)propanamido]-4-(methylsulfanyl)butanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C16H21N3O3S/c1-23-7-6-14(16(21)22)19-15(20)12(17)8-10-9-18-13-5-3-2-4-11(10)13/h2-5,9,12,14,18H,6-8,17H2,1H3,(H,19,20)(H,21,22)

InChI Key

BVZABQIRMYTKCF-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Methionine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Triptan
Alpha-amino acid or derivatives
3-alkylindole
Indole
Indole or derivatives
Thia fatty acid
Aralkylamine
Fatty amide
Substituted pyrrole
Fatty acyl
Benzenoid
Pyrrole
Heteroaromatic compound
Amino acid or derivatives
Carboxamide group
Amino acid
Secondary carboxylic acid amide
Sulfenyl compound
Thioether
Azacycle
Dialkylthioether
Carboxylic acid
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Primary amine
Hydrocarbon derivative
Primary aliphatic amine
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
Amine
Organic oxygen compound
Organosulfur compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

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

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	-0.97	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.078 g/L	ALOGPS
logP	-0.34	ALOGPS
logP	-0.97	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	3.77	ChemAxon
pKa (Strongest Basic)	7.96	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	8	ChemAxon
Refractivity	90.59 m³·mol⁻¹	ChemAxon
Polarizability	35.59 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	174.949	31661259
DarkChem	[M-H]-	175.927	31661259
DeepCCS	[M+H]+	180.864	30932474
DeepCCS	[M-H]-	178.505	30932474
DeepCCS	[M-2H]-	211.392	30932474
DeepCCS	[M+Na]+	186.957	30932474
AllCCS	[M+H]+	178.2	32859911
AllCCS	[M+H-H2O]+	175.4	32859911
AllCCS	[M+NH4]+	180.8	32859911
AllCCS	[M+Na]+	181.5	32859911
AllCCS	[M-H]-	178.6	32859911
AllCCS	[M+Na-2H]-	178.9	32859911
AllCCS	[M+HCOO]-	179.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tryptophyl-Methionine	CSCCC(NC(=O)C(N)CC1=CNC2=C1C=CC=C2)C(O)=O	4226.6	Standard polar	33892256
Tryptophyl-Methionine	CSCCC(NC(=O)C(N)CC1=CNC2=C1C=CC=C2)C(O)=O	2765.5	Standard non polar	33892256
Tryptophyl-Methionine	CSCCC(NC(=O)C(N)CC1=CNC2=C1C=CC=C2)C(O)=O	3250.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tryptophyl-Methionine,1TMS,isomer #1	CSCCC(NC(=O)C(N)CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C	3058.6	Semi standard non polar	33892256
Tryptophyl-Methionine,1TMS,isomer #2	CSCCC(NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)C(=O)O	3152.6	Semi standard non polar	33892256
Tryptophyl-Methionine,1TMS,isomer #3	CSCCC(C(=O)O)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	3134.6	Semi standard non polar	33892256
Tryptophyl-Methionine,1TMS,isomer #4	CSCCC(NC(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	3137.9	Semi standard non polar	33892256
Tryptophyl-Methionine,2TMS,isomer #1	CSCCC(NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	3064.8	Semi standard non polar	33892256
Tryptophyl-Methionine,2TMS,isomer #1	CSCCC(NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2921.8	Standard non polar	33892256
Tryptophyl-Methionine,2TMS,isomer #2	CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	3065.5	Semi standard non polar	33892256
Tryptophyl-Methionine,2TMS,isomer #2	CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	2917.4	Standard non polar	33892256
Tryptophyl-Methionine,2TMS,isomer #3	CSCCC(NC(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C	3037.6	Semi standard non polar	33892256
Tryptophyl-Methionine,2TMS,isomer #3	CSCCC(NC(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C	2864.9	Standard non polar	33892256
Tryptophyl-Methionine,2TMS,isomer #4	CSCCC(C(=O)O)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)[Si](C)(C)C	3098.7	Semi standard non polar	33892256
Tryptophyl-Methionine,2TMS,isomer #4	CSCCC(C(=O)O)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)[Si](C)(C)C	2980.1	Standard non polar	33892256
Tryptophyl-Methionine,2TMS,isomer #5	CSCCC(NC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C)C(=O)O	3133.7	Semi standard non polar	33892256
Tryptophyl-Methionine,2TMS,isomer #5	CSCCC(NC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C)C(=O)O	2983.3	Standard non polar	33892256
Tryptophyl-Methionine,2TMS,isomer #6	CSCCC(NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3233.1	Semi standard non polar	33892256
Tryptophyl-Methionine,2TMS,isomer #6	CSCCC(NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3055.4	Standard non polar	33892256
Tryptophyl-Methionine,2TMS,isomer #7	CSCCC(C(=O)O)N(C(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	3075.0	Semi standard non polar	33892256
Tryptophyl-Methionine,2TMS,isomer #7	CSCCC(C(=O)O)N(C(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	2942.9	Standard non polar	33892256
Tryptophyl-Methionine,3TMS,isomer #1	CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)[Si](C)(C)C	3066.4	Semi standard non polar	33892256
Tryptophyl-Methionine,3TMS,isomer #1	CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)[Si](C)(C)C	3008.8	Standard non polar	33892256
Tryptophyl-Methionine,3TMS,isomer #2	CSCCC(NC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	3049.1	Semi standard non polar	33892256
Tryptophyl-Methionine,3TMS,isomer #2	CSCCC(NC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2959.7	Standard non polar	33892256
Tryptophyl-Methionine,3TMS,isomer #3	CSCCC(NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3158.6	Semi standard non polar	33892256
Tryptophyl-Methionine,3TMS,isomer #3	CSCCC(NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3069.0	Standard non polar	33892256
Tryptophyl-Methionine,3TMS,isomer #4	CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	3020.3	Semi standard non polar	33892256
Tryptophyl-Methionine,3TMS,isomer #4	CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	2959.3	Standard non polar	33892256
Tryptophyl-Methionine,3TMS,isomer #5	CSCCC(C(=O)O)N(C(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C)[Si](C)(C)C	3082.0	Semi standard non polar	33892256
Tryptophyl-Methionine,3TMS,isomer #5	CSCCC(C(=O)O)N(C(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C)[Si](C)(C)C	3035.7	Standard non polar	33892256
Tryptophyl-Methionine,3TMS,isomer #6	CSCCC(C(=O)O)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3212.2	Semi standard non polar	33892256
Tryptophyl-Methionine,3TMS,isomer #6	CSCCC(C(=O)O)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3124.4	Standard non polar	33892256
Tryptophyl-Methionine,3TMS,isomer #7	CSCCC(NC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3223.7	Semi standard non polar	33892256
Tryptophyl-Methionine,3TMS,isomer #7	CSCCC(NC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3116.4	Standard non polar	33892256
Tryptophyl-Methionine,4TMS,isomer #1	CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C)[Si](C)(C)C	3062.0	Semi standard non polar	33892256
Tryptophyl-Methionine,4TMS,isomer #1	CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C)[Si](C)(C)C	3045.9	Standard non polar	33892256
Tryptophyl-Methionine,4TMS,isomer #2	CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3215.1	Semi standard non polar	33892256
Tryptophyl-Methionine,4TMS,isomer #2	CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3150.4	Standard non polar	33892256
Tryptophyl-Methionine,4TMS,isomer #3	CSCCC(NC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3177.9	Semi standard non polar	33892256
Tryptophyl-Methionine,4TMS,isomer #3	CSCCC(NC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3111.4	Standard non polar	33892256
Tryptophyl-Methionine,4TMS,isomer #4	CSCCC(C(=O)O)N(C(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3240.0	Semi standard non polar	33892256
Tryptophyl-Methionine,4TMS,isomer #4	CSCCC(C(=O)O)N(C(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3175.9	Standard non polar	33892256
Tryptophyl-Methionine,5TMS,isomer #1	CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3236.4	Semi standard non polar	33892256
Tryptophyl-Methionine,5TMS,isomer #1	CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3187.4	Standard non polar	33892256
Tryptophyl-Methionine,1TBDMS,isomer #1	CSCCC(NC(=O)C(N)CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3367.3	Semi standard non polar	33892256
Tryptophyl-Methionine,1TBDMS,isomer #2	CSCCC(NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C(C)(C)C)C(=O)O	3391.0	Semi standard non polar	33892256
Tryptophyl-Methionine,1TBDMS,isomer #3	CSCCC(C(=O)O)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3403.5	Semi standard non polar	33892256
Tryptophyl-Methionine,1TBDMS,isomer #4	CSCCC(NC(=O)C(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	3381.0	Semi standard non polar	33892256
Tryptophyl-Methionine,2TBDMS,isomer #1	CSCCC(NC(=O)C(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	3562.2	Semi standard non polar	33892256
Tryptophyl-Methionine,2TBDMS,isomer #1	CSCCC(NC(=O)C(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	3377.2	Standard non polar	33892256
Tryptophyl-Methionine,2TBDMS,isomer #2	CSCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3602.9	Semi standard non polar	33892256
Tryptophyl-Methionine,2TBDMS,isomer #2	CSCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3344.6	Standard non polar	33892256
Tryptophyl-Methionine,2TBDMS,isomer #3	CSCCC(NC(=O)C(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3530.0	Semi standard non polar	33892256
Tryptophyl-Methionine,2TBDMS,isomer #3	CSCCC(NC(=O)C(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3294.5	Standard non polar	33892256
Tryptophyl-Methionine,2TBDMS,isomer #4	CSCCC(C(=O)O)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3610.3	Semi standard non polar	33892256
Tryptophyl-Methionine,2TBDMS,isomer #4	CSCCC(C(=O)O)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3400.3	Standard non polar	33892256
Tryptophyl-Methionine,2TBDMS,isomer #5	CSCCC(NC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C(C)(C)C)C(=O)O	3572.5	Semi standard non polar	33892256
Tryptophyl-Methionine,2TBDMS,isomer #5	CSCCC(NC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C(C)(C)C)C(=O)O	3386.7	Standard non polar	33892256
Tryptophyl-Methionine,2TBDMS,isomer #6	CSCCC(NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3741.4	Semi standard non polar	33892256
Tryptophyl-Methionine,2TBDMS,isomer #6	CSCCC(NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3450.3	Standard non polar	33892256
Tryptophyl-Methionine,2TBDMS,isomer #7	CSCCC(C(=O)O)N(C(=O)C(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3587.2	Semi standard non polar	33892256
Tryptophyl-Methionine,2TBDMS,isomer #7	CSCCC(C(=O)O)N(C(=O)C(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3318.0	Standard non polar	33892256
Tryptophyl-Methionine,3TBDMS,isomer #1	CSCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3777.7	Semi standard non polar	33892256
Tryptophyl-Methionine,3TBDMS,isomer #1	CSCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3616.3	Standard non polar	33892256
Tryptophyl-Methionine,3TBDMS,isomer #2	CSCCC(NC(=O)C(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	3666.1	Semi standard non polar	33892256
Tryptophyl-Methionine,3TBDMS,isomer #2	CSCCC(NC(=O)C(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	3546.0	Standard non polar	33892256
Tryptophyl-Methionine,3TBDMS,isomer #3	CSCCC(NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3906.3	Semi standard non polar	33892256
Tryptophyl-Methionine,3TBDMS,isomer #3	CSCCC(NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3650.8	Standard non polar	33892256
Tryptophyl-Methionine,3TBDMS,isomer #4	CSCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3711.9	Semi standard non polar	33892256
Tryptophyl-Methionine,3TBDMS,isomer #4	CSCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3506.2	Standard non polar	33892256
Tryptophyl-Methionine,3TBDMS,isomer #5	CSCCC(C(=O)O)N(C(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3756.3	Semi standard non polar	33892256
Tryptophyl-Methionine,3TBDMS,isomer #5	CSCCC(C(=O)O)N(C(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3581.6	Standard non polar	33892256
Tryptophyl-Methionine,3TBDMS,isomer #6	CSCCC(C(=O)O)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3965.5	Semi standard non polar	33892256
Tryptophyl-Methionine,3TBDMS,isomer #6	CSCCC(C(=O)O)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3677.1	Standard non polar	33892256
Tryptophyl-Methionine,3TBDMS,isomer #7	CSCCC(NC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3941.3	Semi standard non polar	33892256
Tryptophyl-Methionine,3TBDMS,isomer #7	CSCCC(NC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3643.6	Standard non polar	33892256
Tryptophyl-Methionine,4TBDMS,isomer #1	CSCCC(C(=O)O[Si](C)(C)C(C)(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	3851.7	Semi standard non polar	33892256
Tryptophyl-Methionine,4TBDMS,isomer #1	CSCCC(C(=O)O[Si](C)(C)C(C)(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	3740.5	Standard non polar	33892256
Tryptophyl-Methionine,4TBDMS,isomer #2	CSCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4126.9	Semi standard non polar	33892256
Tryptophyl-Methionine,4TBDMS,isomer #2	CSCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3863.7	Standard non polar	33892256
Tryptophyl-Methionine,4TBDMS,isomer #3	CSCCC(NC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4022.9	Semi standard non polar	33892256
Tryptophyl-Methionine,4TBDMS,isomer #3	CSCCC(NC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3784.4	Standard non polar	33892256
Tryptophyl-Methionine,4TBDMS,isomer #4	CSCCC(C(=O)O)N(C(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4125.2	Semi standard non polar	33892256
Tryptophyl-Methionine,4TBDMS,isomer #4	CSCCC(C(=O)O)N(C(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3812.6	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Tryptophyl-Methionine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-3920000000-a4476840319d8c52807c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tryptophyl-Methionine GC-MS (1 TMS) - 70eV, Positive	splash10-001i-5192000000-1ea5fe366344e1c11782	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tryptophyl-Methionine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tryptophyl-Methionine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Methionine 10V, Positive-QTOF	splash10-05n0-0829000000-0cc6cd57c9de1194afc6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Methionine 20V, Positive-QTOF	splash10-0k96-0900000000-b808bbd9c4bfadf9feef	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Methionine 40V, Positive-QTOF	splash10-001l-1900000000-6c9f4008b4d39c058bdc	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Methionine 10V, Negative-QTOF	splash10-000t-7139000000-aa23d1eb085459a7df82	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Methionine 20V, Negative-QTOF	splash10-0002-9211000000-37c7f9dd55baa5a1c065	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Methionine 40V, Negative-QTOF	splash10-0002-9200000000-4f5008751970a74d0240	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Methionine 10V, Positive-QTOF	splash10-00ri-0279000000-fcf8c62b64320978f7e8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Methionine 20V, Positive-QTOF	splash10-0006-1941000000-20c1d6b9f21cf85f2d3d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Methionine 40V, Positive-QTOF	splash10-03dl-7900000000-c00da33c444d7541b914	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Methionine 10V, Negative-QTOF	splash10-000x-0098000000-223e80525087efe23d3a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Methionine 20V, Negative-QTOF	splash10-000t-9566000000-c759e06b634ae5625cb5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Methionine 40V, Negative-QTOF	splash10-0002-9400000000-c3be4cdad174f3f6fed9	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB112093

KNApSAcK ID

Not Available

Chemspider ID

14402646

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

19762193

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Tryptophyl-Methionine (HMDB0029089)

MOL for HMDB0029089 (Tryptophyl-Methionine)

3D MOL for HMDB0029089 (Tryptophyl-Methionine)

3D SDF for HMDB0029089 (Tryptophyl-Methionine)

3D-SDF for HMDB0029089 (Tryptophyl-Methionine)

PDB for HMDB0029089 (Tryptophyl-Methionine)

3D PDB for HMDB0029089 (Tryptophyl-Methionine)

SMILES for HMDB0029089 (Tryptophyl-Methionine)

INCHI for HMDB0029089 (Tryptophyl-Methionine)

Structure for HMDB0029089 (Tryptophyl-Methionine)

3D Structure for HMDB0029089 (Tryptophyl-Methionine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra