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Showing metabocard for 4-Thialysine (HMDB0029178)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-08 14:58:55 UTC
Update Date2023-02-21 17:18:39 UTC
HMDB IDHMDB0029178
Secondary Accession Numbers
  • HMDB29178
Metabolite Identification
Common Name4-Thialysine
Description4-Thialysine, also known as gamma-thialysine or thiosine, belongs to the class of organic compounds known as l-cysteine-s-conjugates. L-cysteine-S-conjugates are compounds containing L-cysteine where the thio-group is conjugated. 4-Thialysine is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on 4-Thialysine.
Structure
Data?1676999919
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029178 (4-Thialysine)

99558
  Mrv0541 07191217292D          

 22 21  0  0  1  0            999 V2000
    2.8075   -0.0784    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.3967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.5717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.1409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.1592    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.6707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6969   -0.1465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0258    0.4230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9824   -1.3841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3112   -0.8145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9181   -0.8352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5893   -1.4048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.3159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.0832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.3967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5360   -2.3967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3940    1.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 22  1  0  0  0  0
  3 10  2  0  0  0  0
  6  4  1  6  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
Download

3D MOL for HMDB0029178 (4-Thialysine)

HMDB0029178
     RDKit          3D
4-Thialysine
 22 21  0  0  0  0  0  0  0  0999 V2000
    3.0064    0.2874   -0.8208 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7030    0.1464    0.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8676   -1.1310    0.7551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3634   -0.8708   -0.2489 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6084    0.4763    0.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8590    0.6818   -0.3476 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6184    1.7487    0.2640 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6556   -0.5660   -0.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8214   -0.6028    0.0779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1424   -1.7321   -0.9291 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6793   -0.5483   -1.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9999    0.5252   -0.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1497    1.0375    0.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6352   -0.0251    1.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6311   -1.2705    1.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4382   -1.9650    0.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0046    1.3887    0.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8779    0.1653    1.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5171    0.9463   -1.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4567    1.3960    0.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8169    2.5328   -0.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0954   -2.6209   -0.4611 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
  6  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  6
  7 20  1  0
  7 21  1  0
 10 22  1  0
M  END
Download

3D SDF for HMDB0029178 (4-Thialysine)

99558
  Mrv0541 07191217292D          

 22 21  0  0  1  0            999 V2000
    2.8075   -0.0784    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.3967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.5717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.1409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.1592    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.6707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6969   -0.1465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0258    0.4230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9824   -1.3841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3112   -0.8145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9181   -0.8352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5893   -1.4048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.3159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.0832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.3967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5360   -2.3967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3940    1.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 22  1  0  0  0  0
  3 10  2  0  0  0  0
  6  4  1  6  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029178

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]OC(=O)[C@@]([H])(N([H])[H])C([H])([H])SC([H])([H])C([H])([H])N([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C5H12N2O2S/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1

> <INCHI_KEY>
GHSJKUNUIHUPDF-BYPYZUCNSA-N

> <FORMULA>
C5H12N2O2S

> <MOLECULAR_WEIGHT>
164.226

> <EXACT_MASS>
164.061948328

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
17.127301979335005

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-3-[(2-aminoethyl)sulfanyl]propanoic acid

> <ALOGPS_LOGP>
-3.34

> <JCHEM_LOGP>
-3.8058070487825124

> <ALOGPS_LOGS>
-0.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5154641605135835

> <JCHEM_PKA_STRONGEST_BASIC>
9.816270483377627

> <JCHEM_POLAR_SURFACE_AREA>
89.33999999999999

> <JCHEM_REFRACTIVITY>
41.02760000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.03e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aminoethylcysteine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0029178 (4-Thialysine)

HMDB0029178
     RDKit          3D
4-Thialysine
 22 21  0  0  0  0  0  0  0  0999 V2000
    3.0064    0.2874   -0.8208 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7030    0.1464    0.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8676   -1.1310    0.7551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3634   -0.8708   -0.2489 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6084    0.4763    0.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8590    0.6818   -0.3476 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6184    1.7487    0.2640 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6556   -0.5660   -0.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8214   -0.6028    0.0779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1424   -1.7321   -0.9291 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6793   -0.5483   -1.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9999    0.5252   -0.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1497    1.0375    0.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6352   -0.0251    1.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6311   -1.2705    1.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4382   -1.9650    0.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0046    1.3887    0.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8779    0.1653    1.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5171    0.9463   -1.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4567    1.3960    0.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8169    2.5328   -0.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0954   -2.6209   -0.4611 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
  6  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  6
  7 20  1  0
  7 21  1  0
 10 22  1  0
M  END
Download

PDB for HMDB0029178 (4-Thialysine)

HEADER    PROTEIN                                 19-JUL-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 99558                                             
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUL-12         0                                  
HETATM    1  S   UNK     0       5.241  -0.146   0.000  0.00  0.00           S+0
HETATM    2  O   UNK     0       9.242   2.164   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       7.908   4.474   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       5.241   2.934   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0       3.907  -3.996   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       6.574   2.164   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.574   0.624   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.241  -1.686   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.907  -2.456   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.908   2.934   0.000  0.00  0.00           C+0
HETATM   11  H   UNK     0       6.574   3.119   0.000  0.00  0.00           H+0
HETATM   12  H   UNK     0       6.901  -0.274   0.000  0.00  0.00           H+0
HETATM   13  H   UNK     0       7.515   0.790   0.000  0.00  0.00           H+0
HETATM   14  H   UNK     0       5.567  -2.584   0.000  0.00  0.00           H+0
HETATM   15  H   UNK     0       6.181  -1.520   0.000  0.00  0.00           H+0
HETATM   16  H   UNK     0       3.580  -1.559   0.000  0.00  0.00           H+0
HETATM   17  H   UNK     0       2.967  -2.622   0.000  0.00  0.00           H+0
HETATM   18  H   UNK     0       4.414   2.456   0.000  0.00  0.00           H+0
HETATM   19  H   UNK     0       5.241   3.889   0.000  0.00  0.00           H+0
HETATM   20  H   UNK     0       3.080  -4.474   0.000  0.00  0.00           H+0
HETATM   21  H   UNK     0       4.734  -4.474   0.000  0.00  0.00           H+0
HETATM   22  H   UNK     0      10.069   2.641   0.000  0.00  0.00           H+0
CONECT    1    7    8                                                       
CONECT    2   10   22                                                       
CONECT    3   10                                                            
CONECT    4    6   18   19                                                  
CONECT    5    9   20   21                                                  
CONECT    6    4    7   10   11                                             
CONECT    7    1    6   12   13                                             
CONECT    8    1    9   14   15                                             
CONECT    9    5    8   16   17                                             
CONECT   10    2    3    6                                                  
CONECT   11    6                                                            
CONECT   12    7                                                            
CONECT   13    7                                                            
CONECT   14    8                                                            
CONECT   15    8                                                            
CONECT   16    9                                                            
CONECT   17    9                                                            
CONECT   18    4                                                            
CONECT   19    4                                                            
CONECT   20    5                                                            
CONECT   21    5                                                            
CONECT   22    2                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   42    0
END
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3D PDB for HMDB0029178 (4-Thialysine)

COMPND    HMDB0029178
HETATM    1  N1  UNL     1       3.006   0.287  -0.821  1.00  0.00           N  
HETATM    2  C1  UNL     1       2.703   0.146   0.589  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.868  -1.131   0.755  1.00  0.00           C  
HETATM    4  S1  UNL     1       0.363  -0.871  -0.249  1.00  0.00           S  
HETATM    5  C3  UNL     1      -0.608   0.476   0.508  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.859   0.682  -0.348  1.00  0.00           C  
HETATM    7  N2  UNL     1      -2.618   1.749   0.264  1.00  0.00           N  
HETATM    8  C5  UNL     1      -2.656  -0.566  -0.385  1.00  0.00           C  
HETATM    9  O1  UNL     1      -3.821  -0.603   0.078  1.00  0.00           O  
HETATM   10  O2  UNL     1      -2.142  -1.732  -0.929  1.00  0.00           O  
HETATM   11  H1  UNL     1       2.679  -0.548  -1.377  1.00  0.00           H  
HETATM   12  H2  UNL     1       4.000   0.525  -0.971  1.00  0.00           H  
HETATM   13  H3  UNL     1       2.150   1.037   0.951  1.00  0.00           H  
HETATM   14  H4  UNL     1       3.635  -0.025   1.163  1.00  0.00           H  
HETATM   15  H5  UNL     1       1.631  -1.271   1.830  1.00  0.00           H  
HETATM   16  H6  UNL     1       2.438  -1.965   0.344  1.00  0.00           H  
HETATM   17  H7  UNL     1      -0.005   1.389   0.563  1.00  0.00           H  
HETATM   18  H8  UNL     1      -0.878   0.165   1.536  1.00  0.00           H  
HETATM   19  H9  UNL     1      -1.517   0.946  -1.373  1.00  0.00           H  
HETATM   20  H10 UNL     1      -3.457   1.396   0.772  1.00  0.00           H  
HETATM   21  H11 UNL     1      -2.817   2.533  -0.396  1.00  0.00           H  
HETATM   22  H12 UNL     1      -2.095  -2.621  -0.461  1.00  0.00           H  
CONECT    1    2   11   12
CONECT    2    3   13   14
CONECT    3    4   15   16
CONECT    4    5
CONECT    5    6   17   18
CONECT    6    7    8   19
CONECT    7   20   21
CONECT    8    9    9   10
CONECT   10   22
END
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SMILES for HMDB0029178 (4-Thialysine)

[H]OC(=O)[C@@]([H])(N([H])[H])C([H])([H])SC([H])([H])C([H])([H])N([H])[H]
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INCHI for HMDB0029178 (4-Thialysine)

InChI=1S/C5H12N2O2S/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(2R)-2-Amino-3-(2-aminoethylsulfanyl)propanoic acidChEBI
(R)-2-Amino-3-(2-aminoethylthio)propanoic acidChEBI
2-AminoethylcysteineChEBI
4-Thia-L-lysineChEBI
AminoethylcysteineChEBI
gamma-Thia-lysChEBI
gamma-ThialysineChEBI
S-2-Aminoethyl cysteineChEBI
S-beta-Aminoethyl cysteineChEBI
ThiosineChEBI
(2R)-2-Amino-3-(2-aminoethylsulfanyl)propanoateGenerator
(2R)-2-Amino-3-(2-aminoethylsulphanyl)propanoateGenerator
(2R)-2-Amino-3-(2-aminoethylsulphanyl)propanoic acidGenerator
(R)-2-Amino-3-(2-aminoethylthio)propanoateGenerator
g-Thia-lysGenerator
Γ-thia-lysGenerator
g-ThialysineGenerator
Γ-thialysineGenerator
S-b-Aminoethyl cysteineGenerator
S-Β-aminoethyl cysteineGenerator
S-(2-Aminoethyl)-L-cysteineHMDB
S-2-Aminoethyl cysteine dihydrochlorideHMDB
S-2-Aminoethyl cysteine hydrochlorideHMDB
ThialysineHMDB
S-2-Aminoethyl cysteine monohydrochlorideHMDB
4-ThialysineChEBI
Chemical FormulaC5H12N2O2S
Average Molecular Weight164.226
Monoisotopic Molecular Weight164.061948328
IUPAC Name(2R)-2-amino-3-[(2-aminoethyl)sulfanyl]propanoic acid
Traditional Nameaminoethylcysteine
CAS Registry NumberNot Available
SMILES
[H]OC(=O)[C@@]([H])(N([H])[H])C([H])([H])SC([H])([H])C([H])([H])N([H])[H]
InChI Identifier
InChI=1S/C5H12N2O2S/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1
InChI KeyGHSJKUNUIHUPDF-BYPYZUCNSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as l-cysteine-s-conjugates. L-cysteine-S-conjugates are compounds containing L-cysteine where the thio-group is conjugated.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentL-cysteine-S-conjugates
Alternative Parents
Substituents
  • L-cysteine-s-conjugate
  • Alpha-amino acid
  • L-alpha-amino acid
  • Amino acid
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Thioether
  • Sulfenyl compound
  • Dialkylthioether
  • Carbonyl group
  • Amine
  • Primary amine
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Primary aliphatic amine
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic oxide
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility40.3 g/LALOGPS
logP-3.3ALOGPS
logP-3.8ChemAxon
logS-0.61ALOGPS
pKa (Strongest Acidic)2.52ChemAxon
pKa (Strongest Basic)9.82ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area89.34 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity41.03 m³·mol⁻¹ChemAxon
Polarizability17.13 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+136.18431661259
DarkChem[M-H]-129.71231661259
DeepCCS[M+H]+139.62130932474
DeepCCS[M-H]-137.22530932474
DeepCCS[M-2H]-170.63230932474
DeepCCS[M+Na]+145.67130932474
AllCCS[M+H]+135.332859911
AllCCS[M+H-H2O]+131.632859911
AllCCS[M+NH4]+138.732859911
AllCCS[M+Na]+139.732859911
AllCCS[M-H]-135.432859911
AllCCS[M+Na-2H]-137.832859911
AllCCS[M+HCOO]-140.532859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.0.93 minutes32390414
Predicted by Siyang on May 30, 20229.0722 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20229.11 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid443.6 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid450.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid305.4 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid31.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid183.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid73.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid272.7 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid217.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)929.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid575.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid37.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid651.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid192.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid267.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate726.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA617.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water403.6 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-Thialysine[H]OC(=O)[C@@]([H])(N([H])[H])C([H])([H])SC([H])([H])C([H])([H])N([H])[H]1416.6Standard polar33892256
4-Thialysine[H]OC(=O)[C@@]([H])(N([H])[H])C([H])([H])SC([H])([H])C([H])([H])N([H])[H]1193.3Standard non polar33892256
4-Thialysine[H]OC(=O)[C@@]([H])(N([H])[H])C([H])([H])SC([H])([H])C([H])([H])N([H])[H]1163.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-Thialysine,1TMS,isomer #1C[Si](C)(C)OC(=O)[C@@H](N)CSCCN1641.1Semi standard non polar33892256
4-Thialysine,1TMS,isomer #2C[Si](C)(C)N[C@@H](CSCCN)C(=O)O1712.6Semi standard non polar33892256
4-Thialysine,1TMS,isomer #3C[Si](C)(C)NCCSC[C@H](N)C(=O)O1801.3Semi standard non polar33892256
4-Thialysine,2TMS,isomer #1C[Si](C)(C)N[C@@H](CSCCN)C(=O)O[Si](C)(C)C1726.6Semi standard non polar33892256
4-Thialysine,2TMS,isomer #1C[Si](C)(C)N[C@@H](CSCCN)C(=O)O[Si](C)(C)C1767.0Standard non polar33892256
4-Thialysine,2TMS,isomer #2C[Si](C)(C)NCCSC[C@H](N)C(=O)O[Si](C)(C)C1796.3Semi standard non polar33892256
4-Thialysine,2TMS,isomer #2C[Si](C)(C)NCCSC[C@H](N)C(=O)O[Si](C)(C)C1835.7Standard non polar33892256
4-Thialysine,2TMS,isomer #3C[Si](C)(C)NCCSC[C@H](N[Si](C)(C)C)C(=O)O1858.9Semi standard non polar33892256
4-Thialysine,2TMS,isomer #3C[Si](C)(C)NCCSC[C@H](N[Si](C)(C)C)C(=O)O1824.8Standard non polar33892256
4-Thialysine,2TMS,isomer #4C[Si](C)(C)N([C@@H](CSCCN)C(=O)O)[Si](C)(C)C1853.9Semi standard non polar33892256
4-Thialysine,2TMS,isomer #4C[Si](C)(C)N([C@@H](CSCCN)C(=O)O)[Si](C)(C)C1832.8Standard non polar33892256
4-Thialysine,2TMS,isomer #5C[Si](C)(C)N(CCSC[C@H](N)C(=O)O)[Si](C)(C)C1997.6Semi standard non polar33892256
4-Thialysine,2TMS,isomer #5C[Si](C)(C)N(CCSC[C@H](N)C(=O)O)[Si](C)(C)C1914.3Standard non polar33892256
4-Thialysine,3TMS,isomer #1C[Si](C)(C)NCCSC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C1874.9Semi standard non polar33892256
4-Thialysine,3TMS,isomer #1C[Si](C)(C)NCCSC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C1918.4Standard non polar33892256
4-Thialysine,3TMS,isomer #2C[Si](C)(C)OC(=O)[C@H](CSCCN)N([Si](C)(C)C)[Si](C)(C)C1857.6Semi standard non polar33892256
4-Thialysine,3TMS,isomer #2C[Si](C)(C)OC(=O)[C@H](CSCCN)N([Si](C)(C)C)[Si](C)(C)C1909.9Standard non polar33892256
4-Thialysine,3TMS,isomer #3C[Si](C)(C)OC(=O)[C@@H](N)CSCCN([Si](C)(C)C)[Si](C)(C)C1976.7Semi standard non polar33892256
4-Thialysine,3TMS,isomer #3C[Si](C)(C)OC(=O)[C@@H](N)CSCCN([Si](C)(C)C)[Si](C)(C)C2025.4Standard non polar33892256
4-Thialysine,3TMS,isomer #4C[Si](C)(C)N[C@@H](CSCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O2051.4Semi standard non polar33892256
4-Thialysine,3TMS,isomer #4C[Si](C)(C)N[C@@H](CSCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O2002.7Standard non polar33892256
4-Thialysine,3TMS,isomer #5C[Si](C)(C)NCCSC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1993.0Semi standard non polar33892256
4-Thialysine,3TMS,isomer #5C[Si](C)(C)NCCSC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1972.7Standard non polar33892256
4-Thialysine,4TMS,isomer #1C[Si](C)(C)N[C@@H](CSCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2034.6Semi standard non polar33892256
4-Thialysine,4TMS,isomer #1C[Si](C)(C)N[C@@H](CSCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2050.9Standard non polar33892256
4-Thialysine,4TMS,isomer #2C[Si](C)(C)NCCSC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1981.2Semi standard non polar33892256
4-Thialysine,4TMS,isomer #2C[Si](C)(C)NCCSC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2037.4Standard non polar33892256
4-Thialysine,4TMS,isomer #3C[Si](C)(C)N(CCSC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2167.0Semi standard non polar33892256
4-Thialysine,4TMS,isomer #3C[Si](C)(C)N(CCSC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2137.0Standard non polar33892256
4-Thialysine,5TMS,isomer #1C[Si](C)(C)OC(=O)[C@H](CSCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2208.3Semi standard non polar33892256
4-Thialysine,5TMS,isomer #1C[Si](C)(C)OC(=O)[C@H](CSCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2171.3Standard non polar33892256
4-Thialysine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CSCCN1888.5Semi standard non polar33892256
4-Thialysine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N[C@@H](CSCCN)C(=O)O1963.0Semi standard non polar33892256
4-Thialysine,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)NCCSC[C@H](N)C(=O)O2042.2Semi standard non polar33892256
4-Thialysine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@@H](CSCCN)C(=O)O[Si](C)(C)C(C)(C)C2223.0Semi standard non polar33892256
4-Thialysine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@@H](CSCCN)C(=O)O[Si](C)(C)C(C)(C)C2189.2Standard non polar33892256
4-Thialysine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCSC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C2264.5Semi standard non polar33892256
4-Thialysine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCSC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C2261.1Standard non polar33892256
4-Thialysine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NCCSC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O2333.2Semi standard non polar33892256
4-Thialysine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NCCSC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O2238.0Standard non polar33892256
4-Thialysine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N([C@@H](CSCCN)C(=O)O)[Si](C)(C)C(C)(C)C2326.1Semi standard non polar33892256
4-Thialysine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N([C@@H](CSCCN)C(=O)O)[Si](C)(C)C(C)(C)C2244.7Standard non polar33892256
4-Thialysine,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(CCSC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C2433.3Semi standard non polar33892256
4-Thialysine,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(CCSC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C2305.0Standard non polar33892256
4-Thialysine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCSC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2530.2Semi standard non polar33892256
4-Thialysine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCSC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2480.0Standard non polar33892256
4-Thialysine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)[C@H](CSCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2565.6Semi standard non polar33892256
4-Thialysine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)[C@H](CSCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2502.9Standard non polar33892256
4-Thialysine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CSCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2636.2Semi standard non polar33892256
4-Thialysine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CSCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2597.9Standard non polar33892256
4-Thialysine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N[C@@H](CSCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2718.1Semi standard non polar33892256
4-Thialysine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N[C@@H](CSCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2561.8Standard non polar33892256
4-Thialysine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)NCCSC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2681.7Semi standard non polar33892256
4-Thialysine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)NCCSC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2537.4Standard non polar33892256
4-Thialysine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@@H](CSCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2906.5Semi standard non polar33892256
4-Thialysine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@@H](CSCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2772.4Standard non polar33892256
4-Thialysine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCSC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2880.6Semi standard non polar33892256
4-Thialysine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCSC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2755.2Standard non polar33892256
4-Thialysine,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(CCSC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3025.3Semi standard non polar33892256
4-Thialysine,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(CCSC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2847.9Standard non polar33892256
4-Thialysine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@H](CSCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3250.4Semi standard non polar33892256
4-Thialysine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@H](CSCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3029.5Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Thialysine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0036-9100000000-ce4f36a835796baa36df2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Thialysine GC-MS (1 TMS) - 70eV, Positivesplash10-00lv-9400000000-3be6e60123efd56d747c2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Thialysine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Thialysine LC-ESI-ITFT , positive-QTOFsplash10-00di-0900000000-99e0ec9e6034dff32dc82017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Thialysine 50V, Positive-QTOFsplash10-00di-0900000000-8b18a3407c0031b4e0002021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Thialysine 10V, Positive-QTOFsplash10-014m-5900000000-097d94ddbb1acb32a4672017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Thialysine 20V, Positive-QTOFsplash10-00ou-9400000000-946e55b1f1f3bddade7b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Thialysine 40V, Positive-QTOFsplash10-0006-9000000000-8ead09659f4b6f3377912017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Thialysine 10V, Negative-QTOFsplash10-03fr-4900000000-b45bb3ae9749380d3dde2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Thialysine 20V, Negative-QTOFsplash10-004l-9200000000-f3df0a95125276dc3ab92017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Thialysine 40V, Negative-QTOFsplash10-000f-9000000000-4b15eeb23971365144f32017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Thialysine 10V, Negative-QTOFsplash10-004i-9000000000-e65fe71162dfdf124ffb2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Thialysine 20V, Negative-QTOFsplash10-00e9-9100000000-aae2a661d2c581d7adaf2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Thialysine 40V, Negative-QTOFsplash10-001i-9000000000-72e7784ab08aab315a5f2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Thialysine 10V, Positive-QTOFsplash10-054n-4900000000-afca48004fee127c5ce82021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Thialysine 20V, Positive-QTOFsplash10-004i-9200000000-d4aac5224ac84023fc5d2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Thialysine 40V, Positive-QTOFsplash10-0006-9000000000-094ab12a9317458601e82021-09-25Wishart LabView Spectrum

NMR Spectra

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

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID89945
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkS-Aminoethyl-L-cysteine
METLIN IDNot Available
PubChem Compound99558
PDB IDSLZ
ChEBI ID497734
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available