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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:03:36 UTC

Update Date

2021-09-14 15:37:04 UTC

HMDB ID

HMDB0029080

Secondary Accession Numbers

HMDB29080

Metabolite Identification

Common Name

Tryptophyl-Cysteine

Description

Tryptophyl-Cysteine is a dipeptide composed of tryptophan and cysteine. 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

HMDB0029080
     RDKit          3D
Tryptophyl-Cysteine
 38 39  0  0  0  0  0  0  0  0999 V2000
    0.5489    1.7195   -0.8946 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1719    0.5049   -0.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4433   -0.4656    0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015   -0.9100   -0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1495   -2.1091   -0.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4733   -2.0802   -0.8715 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0143   -0.9428   -0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3239   -0.4710   -0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6173    0.7461    0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5848    1.5072    0.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.0247    0.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9638   -0.1977    0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5772    0.8273   -0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9598    2.0198   -0.2147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5376   -0.1967   -0.1065 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8995    0.0658    0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8570   -0.3148   -0.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4215    0.6642   -2.3324 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3520   -0.7074    1.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5574   -1.4942    1.9756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6274   -0.5695    1.9017 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3992    1.6657   -1.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0353    2.5494   -1.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2269   -0.0186   -1.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2000   -1.3551    0.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4722    0.0503    1.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4337   -2.8839   -1.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0574   -2.8245   -1.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1264   -1.0685   -0.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6479    1.1276    0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7530    2.4685    1.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4559    1.6145    1.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2288   -1.1862   -0.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0434    1.1735    0.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8739    0.0011   -0.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8795   -1.3849   -1.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6183    2.0271   -2.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4778   -0.5765    1.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  2 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  2  0
 19 21  1  0
 12  4  1  0
 12  7  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  5 27  1  0
  6 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  0
 17 36  1  0
 18 37  1  0
 21 38  1  0
M  END


  Mrv1652304062014172D          

 21 22  0  0  0  0            999 V2000
   -0.4375   -0.3104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8500    0.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4375    1.1186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6750    0.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0875   -0.3104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0875    1.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9125    1.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3974    1.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1820    1.5311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1820    0.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3974    0.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2259   -0.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8390   -0.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6236   -0.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7951    0.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3875   -0.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -1.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6250   -1.0248    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    0.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3875    1.1186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6250    0.4041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  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  1  0  0  0  0
 10 11  2  0  0  0  0
  7 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  2  0  0  0  0
 10 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029080

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H17N3O3S/c15-10(13(18)17-12(7-21)14(19)20)5-8-6-16-11-4-2-1-3-9(8)11/h1-4,6,10,12,16,21H,5,7,15H2,(H,17,18)(H,19,20)

> <INCHI_KEY>
SMDQRGAERNMJJF-UHFFFAOYSA-N

> <FORMULA>
C14H17N3O3S

> <MOLECULAR_WEIGHT>
307.368

> <EXACT_MASS>
307.099062115

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
31.76880667941025

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.89

> <JCHEM_LOGP>
-1.5762906380810242

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.05286791573003

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.665883265365885

> <JCHEM_PKA_STRONGEST_BASIC>
7.955675680617948

> <JCHEM_POLAR_SURFACE_AREA>
108.21000000000001

> <JCHEM_REFRACTIVITY>
81.2265

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.49e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029080
     RDKit          3D
Tryptophyl-Cysteine
 38 39  0  0  0  0  0  0  0  0999 V2000
    0.5489    1.7195   -0.8946 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1719    0.5049   -0.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4433   -0.4656    0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015   -0.9100   -0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1495   -2.1091   -0.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4733   -2.0802   -0.8715 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0143   -0.9428   -0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3239   -0.4710   -0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6173    0.7461    0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5848    1.5072    0.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.0247    0.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9638   -0.1977    0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5772    0.8273   -0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9598    2.0198   -0.2147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5376   -0.1967   -0.1065 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8995    0.0658    0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8570   -0.3148   -0.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4215    0.6642   -2.3324 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3520   -0.7074    1.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5574   -1.4942    1.9756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6274   -0.5695    1.9017 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3992    1.6657   -1.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0353    2.5494   -1.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2269   -0.0186   -1.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2000   -1.3551    0.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4722    0.0503    1.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4337   -2.8839   -1.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0574   -2.8245   -1.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1264   -1.0685   -0.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6479    1.1276    0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7530    2.4685    1.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4559    1.6145    1.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2288   -1.1862   -0.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0434    1.1735    0.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8739    0.0011   -0.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8795   -1.3849   -1.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6183    2.0271   -2.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4778   -0.5765    1.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  2 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  2  0
 19 21  1  0
 12  4  1  0
 12  7  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  5 27  1  0
  6 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  0
 17 36  1  0
 18 37  1  0
 21 38  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  N   UNK     0      -0.817  -0.579   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -1.587   0.754   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.817   2.088   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -3.127   0.754   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -3.897  -0.579   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -3.897   2.088   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.437   2.088   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.342   3.334   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -7.806   2.858   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -7.806   1.318   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.342   0.842   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.022  -0.664   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.166  -1.695   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.631  -1.219   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.951   0.288   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.723  -0.579   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.493  -1.913   0.000  0.00  0.00           C+0
HETATM   18  S   UNK     0       3.033  -1.913   0.000  0.00  0.00           S+0
HETATM   19  C   UNK     0       1.493   0.754   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.723   2.088   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       3.033   0.754   0.000  0.00  0.00           O+0
CONECT    1    2   16                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10    7   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16    1   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

COMPND    HMDB0029080
HETATM    1  N1  UNL     1       0.549   1.720  -0.895  1.00  0.00           N  
HETATM    2  C1  UNL     1      -0.172   0.505  -0.709  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.443  -0.466   0.266  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.801  -0.910  -0.098  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.150  -2.109  -0.723  1.00  0.00           C  
HETATM    6  N2  UNL     1       3.473  -2.080  -0.872  1.00  0.00           N  
HETATM    7  C5  UNL     1       4.014  -0.943  -0.385  1.00  0.00           C  
HETATM    8  C6  UNL     1       5.324  -0.471  -0.312  1.00  0.00           C  
HETATM    9  C7  UNL     1       5.617   0.746   0.249  1.00  0.00           C  
HETATM   10  C8  UNL     1       4.585   1.507   0.747  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.279   1.025   0.668  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.964  -0.198   0.106  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.577   0.827  -0.337  1.00  0.00           C  
HETATM   14  O1  UNL     1      -1.960   2.020  -0.215  1.00  0.00           O  
HETATM   15  N3  UNL     1      -2.538  -0.197  -0.106  1.00  0.00           N  
HETATM   16  C12 UNL     1      -3.900   0.066   0.255  1.00  0.00           C  
HETATM   17  C13 UNL     1      -4.857  -0.315  -0.886  1.00  0.00           C  
HETATM   18  S1  UNL     1      -4.421   0.664  -2.332  1.00  0.00           S  
HETATM   19  C14 UNL     1      -4.352  -0.707   1.423  1.00  0.00           C  
HETATM   20  O2  UNL     1      -3.557  -1.494   1.976  1.00  0.00           O  
HETATM   21  O3  UNL     1      -5.627  -0.570   1.902  1.00  0.00           O  
HETATM   22  H1  UNL     1       1.399   1.666  -1.460  1.00  0.00           H  
HETATM   23  H2  UNL     1      -0.035   2.549  -1.077  1.00  0.00           H  
HETATM   24  H3  UNL     1      -0.227  -0.019  -1.698  1.00  0.00           H  
HETATM   25  H4  UNL     1      -0.200  -1.355   0.424  1.00  0.00           H  
HETATM   26  H5  UNL     1       0.472   0.050   1.273  1.00  0.00           H  
HETATM   27  H6  UNL     1       1.434  -2.884  -1.012  1.00  0.00           H  
HETATM   28  H7  UNL     1       4.057  -2.824  -1.305  1.00  0.00           H  
HETATM   29  H8  UNL     1       6.126  -1.068  -0.700  1.00  0.00           H  
HETATM   30  H9  UNL     1       6.648   1.128   0.312  1.00  0.00           H  
HETATM   31  H10 UNL     1       4.753   2.469   1.199  1.00  0.00           H  
HETATM   32  H11 UNL     1       2.456   1.615   1.067  1.00  0.00           H  
HETATM   33  H12 UNL     1      -2.229  -1.186  -0.206  1.00  0.00           H  
HETATM   34  H13 UNL     1      -4.043   1.174   0.369  1.00  0.00           H  
HETATM   35  H14 UNL     1      -5.874   0.001  -0.522  1.00  0.00           H  
HETATM   36  H15 UNL     1      -4.879  -1.385  -1.073  1.00  0.00           H  
HETATM   37  H16 UNL     1      -4.618   2.027  -2.115  1.00  0.00           H  
HETATM   38  H17 UNL     1      -6.478  -0.577   1.378  1.00  0.00           H  
CONECT    1    2   22   23
CONECT    2    3   13   24
CONECT    3    4   25   26
CONECT    4    5    5   12
CONECT    5    6   27
CONECT    6    7   28
CONECT    7    8    8   12
CONECT    8    9   29
CONECT    9   10   10   30
CONECT   10   11   31
CONECT   11   12   12   32
CONECT   13   14   14   15
CONECT   15   16   33
CONECT   16   17   19   34
CONECT   17   18   35   36
CONECT   18   37
CONECT   19   20   20   21
CONECT   21   38
END

HMDB0029080
     RDKit          3D
Tryptophyl-Cysteine
 38 39  0  0  0  0  0  0  0  0999 V2000
    0.5489    1.7195   -0.8946 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1719    0.5049   -0.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4433   -0.4656    0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015   -0.9100   -0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1495   -2.1091   -0.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4733   -2.0802   -0.8715 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0143   -0.9428   -0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3239   -0.4710   -0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6173    0.7461    0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5848    1.5072    0.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.0247    0.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9638   -0.1977    0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5772    0.8273   -0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9598    2.0198   -0.2147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5376   -0.1967   -0.1065 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8995    0.0658    0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8570   -0.3148   -0.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4215    0.6642   -2.3324 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3520   -0.7074    1.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5574   -1.4942    1.9756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6274   -0.5695    1.9017 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3992    1.6657   -1.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0353    2.5494   -1.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2269   -0.0186   -1.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2000   -1.3551    0.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4722    0.0503    1.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4337   -2.8839   -1.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0574   -2.8245   -1.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1264   -1.0685   -0.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6479    1.1276    0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7530    2.4685    1.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4559    1.6145    1.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2288   -1.1862   -0.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0434    1.1735    0.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8739    0.0011   -0.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8795   -1.3849   -1.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6183    2.0271   -2.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4778   -0.5765    1.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  2 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  2  0
 19 21  1  0
 12  4  1  0
 12  7  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  5 27  1  0
  6 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  0
 17 36  1  0
 18 37  1  0
 21 38  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
L-Tryptophyl-L-cysteine	HMDB
TRP-Cys	HMDB
Tryptophan cysteine dipeptide	HMDB
Tryptophan-cysteine dipeptide	HMDB
Tryptophylcysteine	HMDB
W-C Dipeptide	HMDB
WC Dipeptide	HMDB
2-{[2-amino-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}-3-sulfanylpropanoate	HMDB
2-{[2-amino-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}-3-sulphanylpropanoate	HMDB
2-{[2-amino-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}-3-sulphanylpropanoic acid	HMDB

Chemical Formula

C₁₄H₁₇N₃O₃S

Average Molecular Weight

307.368

Monoisotopic Molecular Weight

307.099062115

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C14H17N3O3S/c15-10(13(18)17-12(7-21)14(19)20)5-8-6-16-11-4-2-1-3-9(8)11/h1-4,6,10,12,16,21H,5,7,15H2,(H,17,18)(H,19,20)

InChI Key

SMDQRGAERNMJJF-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
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Cysteine or derivatives
Triptan
Alpha-amino acid or derivatives
3-alkylindole
Indole
Indole or derivatives
Aralkylamine
Fatty amide
Substituted pyrrole
Benzenoid
Fatty acyl
Heteroaromatic compound
Pyrrole
Secondary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Amino acid
Organoheterocyclic compound
Azacycle
Carboxylic acid
Alkylthiol
Monocarboxylic acid or derivatives
Amine
Primary aliphatic amine
Organic oxide
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organosulfur compound
Primary amine
Organic oxygen compound
Organic nitrogen 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	-1.58	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.045 g/L	ALOGPS
logP	-0.89	ALOGPS
logP	-1.6	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	3.67	ChemAxon
pKa (Strongest Basic)	7.96	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	108.21 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	81.23 m³·mol⁻¹	ChemAxon
Polarizability	31.77 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]+	169.807	31661259
DarkChem	[M-H]-	170.782	31661259
DeepCCS	[M+H]+	169.418	30932474
DeepCCS	[M-H]-	167.06	30932474
DeepCCS	[M-2H]-	199.945	30932474
DeepCCS	[M+Na]+	175.511	30932474
AllCCS	[M+H]+	169.7	32859911
AllCCS	[M+H-H2O]+	166.6	32859911
AllCCS	[M+NH4]+	172.6	32859911
AllCCS	[M+Na]+	173.4	32859911
AllCCS	[M-H]-	170.8	32859911
AllCCS	[M+Na-2H]-	170.9	32859911
AllCCS	[M+HCOO]-	171.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tryptophyl-Cysteine	NC(CC1=CNC2=C1C=CC=C2)C(=O)NC(CS)C(O)=O	4308.1	Standard polar	33892256
Tryptophyl-Cysteine	NC(CC1=CNC2=C1C=CC=C2)C(=O)NC(CS)C(O)=O	2570.9	Standard non polar	33892256
Tryptophyl-Cysteine	NC(CC1=CNC2=C1C=CC=C2)C(=O)NC(CS)C(O)=O	3199.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tryptophyl-Cysteine,1TMS,isomer #1	C[Si](C)(C)OC(=O)C(CS)NC(=O)C(N)CC1=C[NH]C2=CC=CC=C12	3006.8	Semi standard non polar	33892256
Tryptophyl-Cysteine,1TMS,isomer #2	C[Si](C)(C)SCC(NC(=O)C(N)CC1=C[NH]C2=CC=CC=C12)C(=O)O	3151.6	Semi standard non polar	33892256
Tryptophyl-Cysteine,1TMS,isomer #3	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CS)C(=O)O	3098.0	Semi standard non polar	33892256
Tryptophyl-Cysteine,1TMS,isomer #4	C[Si](C)(C)N1C=C(CC(N)C(=O)NC(CS)C(=O)O)C2=CC=CC=C21	3068.5	Semi standard non polar	33892256
Tryptophyl-Cysteine,1TMS,isomer #5	C[Si](C)(C)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)C(CS)C(=O)O	3022.9	Semi standard non polar	33892256
Tryptophyl-Cysteine,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(CS[Si](C)(C)C)NC(=O)C(N)CC1=C[NH]C2=CC=CC=C12	3067.3	Semi standard non polar	33892256
Tryptophyl-Cysteine,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(CS[Si](C)(C)C)NC(=O)C(N)CC1=C[NH]C2=CC=CC=C12	2842.4	Standard non polar	33892256
Tryptophyl-Cysteine,2TMS,isomer #10	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CS)C(=O)O)[Si](C)(C)C	3023.7	Semi standard non polar	33892256
Tryptophyl-Cysteine,2TMS,isomer #10	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CS)C(=O)O)[Si](C)(C)C	2847.0	Standard non polar	33892256
Tryptophyl-Cysteine,2TMS,isomer #11	C[Si](C)(C)N(C(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(CS)C(=O)O	2972.5	Semi standard non polar	33892256
Tryptophyl-Cysteine,2TMS,isomer #11	C[Si](C)(C)N(C(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(CS)C(=O)O	2845.2	Standard non polar	33892256
Tryptophyl-Cysteine,2TMS,isomer #2	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CS)C(=O)O[Si](C)(C)C	3003.6	Semi standard non polar	33892256
Tryptophyl-Cysteine,2TMS,isomer #2	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CS)C(=O)O[Si](C)(C)C	2753.0	Standard non polar	33892256
Tryptophyl-Cysteine,2TMS,isomer #3	C[Si](C)(C)OC(=O)C(CS)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	2962.9	Semi standard non polar	33892256
Tryptophyl-Cysteine,2TMS,isomer #3	C[Si](C)(C)OC(=O)C(CS)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	2791.1	Standard non polar	33892256
Tryptophyl-Cysteine,2TMS,isomer #4	C[Si](C)(C)OC(=O)C(CS)NC(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12	2978.0	Semi standard non polar	33892256
Tryptophyl-Cysteine,2TMS,isomer #4	C[Si](C)(C)OC(=O)C(CS)NC(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12	2738.1	Standard non polar	33892256
Tryptophyl-Cysteine,2TMS,isomer #5	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CS[Si](C)(C)C)C(=O)O	3129.5	Semi standard non polar	33892256
Tryptophyl-Cysteine,2TMS,isomer #5	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CS[Si](C)(C)C)C(=O)O	2939.6	Standard non polar	33892256
Tryptophyl-Cysteine,2TMS,isomer #6	C[Si](C)(C)SCC(C(=O)O)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	3123.4	Semi standard non polar	33892256
Tryptophyl-Cysteine,2TMS,isomer #6	C[Si](C)(C)SCC(C(=O)O)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	2932.6	Standard non polar	33892256
Tryptophyl-Cysteine,2TMS,isomer #7	C[Si](C)(C)SCC(NC(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	3121.6	Semi standard non polar	33892256
Tryptophyl-Cysteine,2TMS,isomer #7	C[Si](C)(C)SCC(NC(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	2924.1	Standard non polar	33892256
Tryptophyl-Cysteine,2TMS,isomer #8	C[Si](C)(C)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CS)C(=O)O)[Si](C)(C)C	3138.7	Semi standard non polar	33892256
Tryptophyl-Cysteine,2TMS,isomer #8	C[Si](C)(C)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CS)C(=O)O)[Si](C)(C)C	2858.5	Standard non polar	33892256
Tryptophyl-Cysteine,2TMS,isomer #9	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CS)C(=O)O	3068.1	Semi standard non polar	33892256
Tryptophyl-Cysteine,2TMS,isomer #9	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CS)C(=O)O	2799.8	Standard non polar	33892256
Tryptophyl-Cysteine,3TMS,isomer #1	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	3055.5	Semi standard non polar	33892256
Tryptophyl-Cysteine,3TMS,isomer #1	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	2946.3	Standard non polar	33892256
Tryptophyl-Cysteine,3TMS,isomer #10	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3085.6	Semi standard non polar	33892256
Tryptophyl-Cysteine,3TMS,isomer #10	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3037.0	Standard non polar	33892256
Tryptophyl-Cysteine,3TMS,isomer #11	C[Si](C)(C)SCC(C(=O)O)N(C(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	3057.1	Semi standard non polar	33892256
Tryptophyl-Cysteine,3TMS,isomer #11	C[Si](C)(C)SCC(C(=O)O)N(C(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	2988.9	Standard non polar	33892256
Tryptophyl-Cysteine,3TMS,isomer #12	C[Si](C)(C)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CS)C(=O)O)[Si](C)(C)C	3125.8	Semi standard non polar	33892256
Tryptophyl-Cysteine,3TMS,isomer #12	C[Si](C)(C)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CS)C(=O)O)[Si](C)(C)C	2958.4	Standard non polar	33892256
Tryptophyl-Cysteine,3TMS,isomer #13	C[Si](C)(C)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(CS)C(=O)O	3129.1	Semi standard non polar	33892256
Tryptophyl-Cysteine,3TMS,isomer #13	C[Si](C)(C)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(CS)C(=O)O	3009.2	Standard non polar	33892256
Tryptophyl-Cysteine,3TMS,isomer #14	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N(C(CS)C(=O)O)[Si](C)(C)C	2981.4	Semi standard non polar	33892256
Tryptophyl-Cysteine,3TMS,isomer #14	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N(C(CS)C(=O)O)[Si](C)(C)C	2944.0	Standard non polar	33892256
Tryptophyl-Cysteine,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(CS[Si](C)(C)C)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	3056.9	Semi standard non polar	33892256
Tryptophyl-Cysteine,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(CS[Si](C)(C)C)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	2952.1	Standard non polar	33892256
Tryptophyl-Cysteine,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CS[Si](C)(C)C)NC(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12	3039.4	Semi standard non polar	33892256
Tryptophyl-Cysteine,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CS[Si](C)(C)C)NC(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12	2894.3	Standard non polar	33892256
Tryptophyl-Cysteine,3TMS,isomer #4	C[Si](C)(C)OC(=O)C(CS)NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C	3064.4	Semi standard non polar	33892256
Tryptophyl-Cysteine,3TMS,isomer #4	C[Si](C)(C)OC(=O)C(CS)NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C	2914.3	Standard non polar	33892256
Tryptophyl-Cysteine,3TMS,isomer #5	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CS)C(=O)O[Si](C)(C)C	2969.5	Semi standard non polar	33892256
Tryptophyl-Cysteine,3TMS,isomer #5	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CS)C(=O)O[Si](C)(C)C	2825.8	Standard non polar	33892256
Tryptophyl-Cysteine,3TMS,isomer #6	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2973.3	Semi standard non polar	33892256
Tryptophyl-Cysteine,3TMS,isomer #6	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2897.2	Standard non polar	33892256
Tryptophyl-Cysteine,3TMS,isomer #7	C[Si](C)(C)OC(=O)C(CS)N(C(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	2933.8	Semi standard non polar	33892256
Tryptophyl-Cysteine,3TMS,isomer #7	C[Si](C)(C)OC(=O)C(CS)N(C(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	2888.1	Standard non polar	33892256
Tryptophyl-Cysteine,3TMS,isomer #8	C[Si](C)(C)SCC(NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3216.0	Semi standard non polar	33892256
Tryptophyl-Cysteine,3TMS,isomer #8	C[Si](C)(C)SCC(NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3082.6	Standard non polar	33892256
Tryptophyl-Cysteine,3TMS,isomer #9	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CS[Si](C)(C)C)C(=O)O	3091.2	Semi standard non polar	33892256
Tryptophyl-Cysteine,3TMS,isomer #9	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CS[Si](C)(C)C)C(=O)O	3006.8	Standard non polar	33892256
Tryptophyl-Cysteine,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CS[Si](C)(C)C)NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C	3151.6	Semi standard non polar	33892256
Tryptophyl-Cysteine,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CS[Si](C)(C)C)NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C	3083.8	Standard non polar	33892256
Tryptophyl-Cysteine,4TMS,isomer #10	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N(C(CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3077.1	Semi standard non polar	33892256
Tryptophyl-Cysteine,4TMS,isomer #10	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N(C(CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3077.4	Standard non polar	33892256
Tryptophyl-Cysteine,4TMS,isomer #11	C[Si](C)(C)N(C(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(CS)C(=O)O	3149.5	Semi standard non polar	33892256
Tryptophyl-Cysteine,4TMS,isomer #11	C[Si](C)(C)N(C(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(CS)C(=O)O	3095.5	Standard non polar	33892256
Tryptophyl-Cysteine,4TMS,isomer #2	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	3043.8	Semi standard non polar	33892256
Tryptophyl-Cysteine,4TMS,isomer #2	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	2979.4	Standard non polar	33892256
Tryptophyl-Cysteine,4TMS,isomer #3	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3071.0	Semi standard non polar	33892256
Tryptophyl-Cysteine,4TMS,isomer #3	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3042.3	Standard non polar	33892256
Tryptophyl-Cysteine,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(CS[Si](C)(C)C)N(C(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	3022.9	Semi standard non polar	33892256
Tryptophyl-Cysteine,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(CS[Si](C)(C)C)N(C(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	2986.4	Standard non polar	33892256
Tryptophyl-Cysteine,4TMS,isomer #5	C[Si](C)(C)OC(=O)C(CS)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3121.8	Semi standard non polar	33892256
Tryptophyl-Cysteine,4TMS,isomer #5	C[Si](C)(C)OC(=O)C(CS)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3048.0	Standard non polar	33892256
Tryptophyl-Cysteine,4TMS,isomer #6	C[Si](C)(C)OC(=O)C(CS)NC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C	3077.9	Semi standard non polar	33892256
Tryptophyl-Cysteine,4TMS,isomer #6	C[Si](C)(C)OC(=O)C(CS)NC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C	2985.9	Standard non polar	33892256
Tryptophyl-Cysteine,4TMS,isomer #7	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N(C(CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2941.8	Semi standard non polar	33892256
Tryptophyl-Cysteine,4TMS,isomer #7	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N(C(CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2975.5	Standard non polar	33892256
Tryptophyl-Cysteine,4TMS,isomer #8	C[Si](C)(C)SCC(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	3217.8	Semi standard non polar	33892256
Tryptophyl-Cysteine,4TMS,isomer #8	C[Si](C)(C)SCC(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	3171.4	Standard non polar	33892256
Tryptophyl-Cysteine,4TMS,isomer #9	C[Si](C)(C)SCC(NC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3209.4	Semi standard non polar	33892256
Tryptophyl-Cysteine,4TMS,isomer #9	C[Si](C)(C)SCC(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	3134.2	Standard non polar	33892256
Tryptophyl-Cysteine,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CS[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	3221.9	Semi standard non polar	33892256
Tryptophyl-Cysteine,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CS[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	3180.7	Standard non polar	33892256
Tryptophyl-Cysteine,5TMS,isomer #2	C[Si](C)(C)OC(=O)C(CS[Si](C)(C)C)NC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C	3172.5	Semi standard non polar	33892256
Tryptophyl-Cysteine,5TMS,isomer #2	C[Si](C)(C)OC(=O)C(CS[Si](C)(C)C)NC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C	3115.6	Standard non polar	33892256
Tryptophyl-Cysteine,5TMS,isomer #3	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N(C(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3064.2	Semi standard non polar	33892256
Tryptophyl-Cysteine,5TMS,isomer #3	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N(C(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3080.0	Standard non polar	33892256
Tryptophyl-Cysteine,5TMS,isomer #4	C[Si](C)(C)OC(=O)C(CS)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	3144.0	Semi standard non polar	33892256
Tryptophyl-Cysteine,5TMS,isomer #4	C[Si](C)(C)OC(=O)C(CS)N(C(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3135.1	Standard non polar	33892256
Tryptophyl-Cysteine,5TMS,isomer #5	C[Si](C)(C)SCC(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	3244.0	Semi standard non polar	33892256
Tryptophyl-Cysteine,5TMS,isomer #5	C[Si](C)(C)SCC(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	3207.4	Standard non polar	33892256
Tryptophyl-Cysteine,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CS[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	3255.5	Semi standard non polar	33892256
Tryptophyl-Cysteine,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CS[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	3216.9	Standard non polar	33892256
Tryptophyl-Cysteine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CS)NC(=O)C(N)CC1=C[NH]C2=CC=CC=C12	3292.5	Semi standard non polar	33892256
Tryptophyl-Cysteine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)SCC(NC(=O)C(N)CC1=C[NH]C2=CC=CC=C12)C(=O)O	3422.6	Semi standard non polar	33892256
Tryptophyl-Cysteine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CS)C(=O)O	3327.0	Semi standard non polar	33892256
Tryptophyl-Cysteine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C=C(CC(N)C(=O)NC(CS)C(=O)O)C2=CC=CC=C21	3329.6	Semi standard non polar	33892256
Tryptophyl-Cysteine,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)C(CS)C(=O)O	3312.4	Semi standard non polar	33892256
Tryptophyl-Cysteine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CS[Si](C)(C)C(C)(C)C)NC(=O)C(N)CC1=C[NH]C2=CC=CC=C12	3623.0	Semi standard non polar	33892256
Tryptophyl-Cysteine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CS[Si](C)(C)C(C)(C)C)NC(=O)C(N)CC1=C[NH]C2=CC=CC=C12	3314.3	Standard non polar	33892256
Tryptophyl-Cysteine,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CS)C(=O)O)[Si](C)(C)C(C)(C)C	3527.4	Semi standard non polar	33892256
Tryptophyl-Cysteine,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CS)C(=O)O)[Si](C)(C)C(C)(C)C	3291.7	Standard non polar	33892256
Tryptophyl-Cysteine,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C(=O)C(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(CS)C(=O)O	3494.3	Semi standard non polar	33892256
Tryptophyl-Cysteine,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C(=O)C(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(CS)C(=O)O	3261.3	Standard non polar	33892256
Tryptophyl-Cysteine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CS)C(=O)O[Si](C)(C)C(C)(C)C	3487.0	Semi standard non polar	33892256
Tryptophyl-Cysteine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CS)C(=O)O[Si](C)(C)C(C)(C)C	3227.7	Standard non polar	33892256
Tryptophyl-Cysteine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CS)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3497.8	Semi standard non polar	33892256
Tryptophyl-Cysteine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CS)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3236.7	Standard non polar	33892256
Tryptophyl-Cysteine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CS)NC(=O)C(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12	3474.7	Semi standard non polar	33892256
Tryptophyl-Cysteine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CS)NC(=O)C(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12	3188.9	Standard non polar	33892256
Tryptophyl-Cysteine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)O	3635.9	Semi standard non polar	33892256
Tryptophyl-Cysteine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)O	3387.8	Standard non polar	33892256
Tryptophyl-Cysteine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)SCC(C(=O)O)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3669.2	Semi standard non polar	33892256
Tryptophyl-Cysteine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)SCC(C(=O)O)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3362.9	Standard non polar	33892256
Tryptophyl-Cysteine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)SCC(NC(=O)C(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	3632.5	Semi standard non polar	33892256
Tryptophyl-Cysteine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)SCC(NC(=O)C(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	3346.0	Standard non polar	33892256
Tryptophyl-Cysteine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CS)C(=O)O)[Si](C)(C)C(C)(C)C	3682.5	Semi standard non polar	33892256
Tryptophyl-Cysteine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CS)C(=O)O)[Si](C)(C)C(C)(C)C	3282.2	Standard non polar	33892256
Tryptophyl-Cysteine,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)NC(CS)C(=O)O	3504.0	Semi standard non polar	33892256
Tryptophyl-Cysteine,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)NC(CS)C(=O)O	3243.8	Standard non polar	33892256
Tryptophyl-Cysteine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3786.3	Semi standard non polar	33892256
Tryptophyl-Cysteine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3599.5	Standard non polar	33892256
Tryptophyl-Cysteine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3857.2	Semi standard non polar	33892256
Tryptophyl-Cysteine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3647.1	Standard non polar	33892256
Tryptophyl-Cysteine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)SCC(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	3844.4	Semi standard non polar	33892256
Tryptophyl-Cysteine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)SCC(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	3555.4	Standard non polar	33892256
Tryptophyl-Cysteine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)NC(CS)C(=O)O)[Si](C)(C)C(C)(C)C	3854.7	Semi standard non polar	33892256
Tryptophyl-Cysteine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)NC(CS)C(=O)O)[Si](C)(C)C(C)(C)C	3532.9	Standard non polar	33892256
Tryptophyl-Cysteine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CS)C(=O)O	3871.7	Semi standard non polar	33892256
Tryptophyl-Cysteine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CS)C(=O)O	3583.5	Standard non polar	33892256
Tryptophyl-Cysteine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)N(C(CS)C(=O)O)[Si](C)(C)C(C)(C)C	3673.4	Semi standard non polar	33892256
Tryptophyl-Cysteine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)N(C(CS)C(=O)O)[Si](C)(C)C(C)(C)C	3535.3	Standard non polar	33892256
Tryptophyl-Cysteine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CS[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	3851.7	Semi standard non polar	33892256
Tryptophyl-Cysteine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CS[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	3574.8	Standard non polar	33892256
Tryptophyl-Cysteine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CS[Si](C)(C)C(C)(C)C)NC(=O)C(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12	3748.2	Semi standard non polar	33892256
Tryptophyl-Cysteine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CS[Si](C)(C)C(C)(C)C)NC(=O)C(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12	3522.1	Standard non polar	33892256
Tryptophyl-Cysteine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CS)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	3856.5	Semi standard non polar	33892256
Tryptophyl-Cysteine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CS)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	3511.5	Standard non polar	33892256
Tryptophyl-Cysteine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)NC(CS)C(=O)O[Si](C)(C)C(C)(C)C	3598.3	Semi standard non polar	33892256
Tryptophyl-Cysteine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)NC(CS)C(=O)O[Si](C)(C)C(C)(C)C	3456.0	Standard non polar	33892256
Tryptophyl-Cysteine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3697.2	Semi standard non polar	33892256
Tryptophyl-Cysteine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3526.1	Standard non polar	33892256
Tryptophyl-Cysteine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(CS)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	3624.8	Semi standard non polar	33892256
Tryptophyl-Cysteine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(CS)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	3484.7	Standard non polar	33892256
Tryptophyl-Cysteine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)SCC(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	3991.0	Semi standard non polar	33892256
Tryptophyl-Cysteine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)SCC(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	3674.3	Standard non polar	33892256
Tryptophyl-Cysteine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)O	3789.3	Semi standard non polar	33892256
Tryptophyl-Cysteine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)O	3604.8	Standard non polar	33892256
Tryptophyl-Cysteine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CS[Si](C)(C)C(C)(C)C)NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4119.3	Semi standard non polar	33892256
Tryptophyl-Cysteine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CS[Si](C)(C)C(C)(C)C)NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3838.6	Standard non polar	33892256
Tryptophyl-Cysteine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3967.3	Semi standard non polar	33892256
Tryptophyl-Cysteine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3789.9	Standard non polar	33892256
Tryptophyl-Cysteine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CS)C(=O)O	4016.0	Semi standard non polar	33892256
Tryptophyl-Cysteine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CS)C(=O)O	3792.7	Standard non polar	33892256
Tryptophyl-Cysteine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3854.0	Semi standard non polar	33892256
Tryptophyl-Cysteine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3729.4	Standard non polar	33892256
Tryptophyl-Cysteine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4001.1	Semi standard non polar	33892256
Tryptophyl-Cysteine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3830.3	Standard non polar	33892256
Tryptophyl-Cysteine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CS[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	3923.6	Semi standard non polar	33892256
Tryptophyl-Cysteine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CS[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	3712.1	Standard non polar	33892256
Tryptophyl-Cysteine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CS)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	4029.6	Semi standard non polar	33892256
Tryptophyl-Cysteine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CS)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	3781.1	Standard non polar	33892256
Tryptophyl-Cysteine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C(CS)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	3944.6	Semi standard non polar	33892256
Tryptophyl-Cysteine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C(CS)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	3709.5	Standard non polar	33892256
Tryptophyl-Cysteine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)N(C(CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3749.9	Semi standard non polar	33892256
Tryptophyl-Cysteine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)N(C(CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3736.5	Standard non polar	33892256
Tryptophyl-Cysteine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)SCC(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	4195.8	Semi standard non polar	33892256
Tryptophyl-Cysteine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)SCC(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	3887.1	Standard non polar	33892256
Tryptophyl-Cysteine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)SCC(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	4131.0	Semi standard non polar	33892256
Tryptophyl-Cysteine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)SCC(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	3827.1	Standard non polar	33892256
Tryptophyl-Cysteine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CS[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	4324.8	Semi standard non polar	33892256
Tryptophyl-Cysteine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CS[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	4055.3	Standard non polar	33892256
Tryptophyl-Cysteine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CS[Si](C)(C)C(C)(C)C)NC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4213.4	Semi standard non polar	33892256
Tryptophyl-Cysteine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CS[Si](C)(C)C(C)(C)C)NC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3944.2	Standard non polar	33892256
Tryptophyl-Cysteine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4052.1	Semi standard non polar	33892256
Tryptophyl-Cysteine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3924.2	Standard non polar	33892256
Tryptophyl-Cysteine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CS)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	4131.8	Semi standard non polar	33892256
Tryptophyl-Cysteine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CS)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	3982.3	Standard non polar	33892256
Tryptophyl-Cysteine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)SCC(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	4323.3	Semi standard non polar	33892256
Tryptophyl-Cysteine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)SCC(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	3999.1	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-Cysteine GC-MS (Non-derivatized) - 70eV, Positive	splash10-053b-6930000000-bf6cdd6d80345a794895	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tryptophyl-Cysteine GC-MS (1 TMS) - 70eV, Positive	splash10-0bt9-3950000000-b79644a10134f25ab9b0	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tryptophyl-Cysteine 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-Cysteine 10V, Negative-QTOF	splash10-0a4i-2179000000-f1e1109b114b98c5c0fb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Cysteine 20V, Negative-QTOF	splash10-0079-4592000000-a6981949e7e367e76f01	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Cysteine 40V, Negative-QTOF	splash10-00ei-9800000000-79f5ed5e0637c133bb5c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Cysteine 10V, Negative-QTOF	splash10-00di-0291000000-57d1f4d645d21a36a8ea	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Cysteine 20V, Negative-QTOF	splash10-0019-7951000000-9b1e3b76f52fd8be5b35	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Cysteine 40V, Negative-QTOF	splash10-015c-4900000000-23ea19fe44398d19566a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Cysteine 10V, Positive-QTOF	splash10-0a4l-0976000000-22eeef025def93dbd27c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Cysteine 20V, Positive-QTOF	splash10-0a4l-1910000000-4f119b6f14f765f48402	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Cysteine 40V, Positive-QTOF	splash10-001l-2900000000-d2810bbbe9a95ddd4435	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Cysteine 10V, Positive-QTOF	splash10-0a4i-0709000000-0799afe544eb3836d431	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Cysteine 20V, Positive-QTOF	splash10-0006-0900000000-e391feac19d28759501e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Cysteine 40V, Positive-QTOF	splash10-0006-2900000000-9194522f3e8cbeae415f	2021-09-22	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

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

FDB112085

KNApSAcK ID

Not Available

Chemspider ID

14402650

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

19762195

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

Kusafuka T, Kuroda S, Inoue M, Ara T, Yoneda A, Oue T, Udatsu Y, Osugi Y, Okada A: P53 gene mutations in pleuropulmonary blastomas. Pediatr Hematol Oncol. 2002 Mar;19(2):117-28. [PubMed:11881786 ]

Showing metabocard for Tryptophyl-Cysteine (HMDB0029080)

MOL for HMDB0029080 (Tryptophyl-Cysteine)

3D MOL for HMDB0029080 (Tryptophyl-Cysteine)

3D SDF for HMDB0029080 (Tryptophyl-Cysteine)

3D-SDF for HMDB0029080 (Tryptophyl-Cysteine)

PDB for HMDB0029080 (Tryptophyl-Cysteine)

3D PDB for HMDB0029080 (Tryptophyl-Cysteine)

SMILES for HMDB0029080 (Tryptophyl-Cysteine)

INCHI for HMDB0029080 (Tryptophyl-Cysteine)

Structure for HMDB0029080 (Tryptophyl-Cysteine)

3D Structure for HMDB0029080 (Tryptophyl-Cysteine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra