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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 19:02:54 UTC

Update Date

2021-09-26 23:14:31 UTC

HMDB ID

HMDB0257904

Secondary Accession Numbers

None

Metabolite Identification

Common Name

[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate

Description

2-amino-4-(methylsulfanyl)butanoyl 2-amino-3-(1H-imidazol-5-yl)propanoate belongs to the class of organic compounds known as histidine and derivatives. Histidine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on 2-amino-4-(methylsulfanyl)butanoyl 2-amino-3-(1H-imidazol-5-yl)propanoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). [(2s)-2-amino-3-(1h-imidazol-5-yl)propanoyl] (2s)-2-amino-4-methylsulfanylbutanoate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically [(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0257904
     RDKit          3D
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbut...
 37 37  0  0  0  0  0  0  0  0999 V2000
    6.7695   -0.1149   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0145    1.0564   -0.0758 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5421    0.3785    0.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4277    0.1352   -0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2361   -0.4253    0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7407    0.4480    1.4899 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1255   -0.7745   -0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2817   -1.5350   -1.4303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1605   -0.2686   -0.2448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2263   -0.5844   -1.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9828   -1.3524   -2.0637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5895   -0.0291   -0.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4555   -0.5431   -1.9075 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1273   -0.4679    0.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4786    0.1250    0.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7091   -0.3767    0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6399    0.5336    0.6252 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0130    1.5688    1.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6919    1.3279    1.1878 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0222   -0.7461   -1.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2677    0.4839   -2.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5616   -0.7291   -0.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7722   -0.5650    1.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2002    1.1135    1.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8187   -0.5993   -0.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2048    1.0936   -0.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5770   -1.3643    0.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4649    1.3838    1.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1883    0.3793    2.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6054    1.0748   -0.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9147   -0.5334   -2.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7742   -1.5219   -1.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4487   -0.1388    1.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1974   -1.5698    0.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8277   -1.3465   -0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4256    2.5059    1.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9473    1.9781    1.5665 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
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 14 33  1  0
 14 34  1  0
 16 35  1  0
 18 36  1  0
 19 37  1  0
M  END


  Mrv1652309112121032D          

 19 19  0  0  0  0            999 V2000
    4.5727   -5.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2872   -4.8642    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0017   -5.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7161   -4.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4306   -5.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1451   -4.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1451   -4.0392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8596   -5.2767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5740   -4.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5740   -4.0392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2885   -5.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0030   -4.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7174   -5.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4711   -4.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0232   -5.5542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6107   -6.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8037   -6.0971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2885   -6.1017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4306   -6.1017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 11 18  1  0  0  0  0
  5 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257904

> <DATABASE_NAME>
hmdb

> <SMILES>
CSCCC(N)C(=O)OC(=O)C(N)CC1=CN=CN1

> <INCHI_IDENTIFIER>
InChI=1S/C11H18N4O3S/c1-19-3-2-8(12)10(16)18-11(17)9(13)4-7-5-14-6-15-7/h5-6,8-9H,2-4,12-13H2,1H3,(H,14,15)

> <INCHI_KEY>
SOYLFULEOADHSA-UHFFFAOYSA-N

> <FORMULA>
C11H18N4O3S

> <MOLECULAR_WEIGHT>
286.35

> <EXACT_MASS>
286.10996163

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
29.186954422654885

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-(methylsulfanyl)butanoyl 2-amino-3-(1H-imidazol-5-yl)propanoate

> <ALOGPS_LOGP>
-0.78

> <JCHEM_LOGP>
-1.142666238333333

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.920537983166245

> <JCHEM_PKA_STRONGEST_BASIC>
7.568767923004594

> <JCHEM_POLAR_SURFACE_AREA>
124.09

> <JCHEM_REFRACTIVITY>
72.4396

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.02e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-4-(methylsulfanyl)butanoyl 2-amino-3-(3H-imidazol-4-yl)propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257904
     RDKit          3D
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbut...
 37 37  0  0  0  0  0  0  0  0999 V2000
    6.7695   -0.1149   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0145    1.0564   -0.0758 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5421    0.3785    0.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4277    0.1352   -0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2361   -0.4253    0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7407    0.4480    1.4899 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1255   -0.7745   -0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2817   -1.5350   -1.4303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1605   -0.2686   -0.2448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2263   -0.5844   -1.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9828   -1.3524   -2.0637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5895   -0.0291   -0.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4555   -0.5431   -1.9075 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1273   -0.4679    0.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4786    0.1250    0.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7091   -0.3767    0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6399    0.5336    0.6252 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0130    1.5688    1.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6919    1.3279    1.1878 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0222   -0.7461   -1.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2677    0.4839   -2.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5616   -0.7291   -0.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7722   -0.5650    1.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2002    1.1135    1.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8187   -0.5993   -0.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2048    1.0936   -0.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5770   -1.3643    0.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4649    1.3838    1.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1883    0.3793    2.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6054    1.0748   -0.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9147   -0.5334   -2.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7742   -1.5219   -1.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4487   -0.1388    1.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1974   -1.5698    0.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8277   -1.3465   -0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4256    2.5059    1.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9473    1.9781    1.5665 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
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 14 33  1  0
 14 34  1  0
 16 35  1  0
 18 36  1  0
 19 37  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       8.536  -9.850   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       9.869  -9.080   0.000  0.00  0.00           S+0
HETATM    3  C   UNK     0      11.203  -9.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.537  -9.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.870  -9.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.204  -9.080   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      15.204  -7.540   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      16.538  -9.850   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      17.872  -9.080   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      17.872  -7.540   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      19.205  -9.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.539  -9.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.873  -9.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      23.279  -9.223   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      24.310 -10.368   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      23.540 -11.702   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      22.034 -11.381   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0      19.205 -11.390   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0      13.870 -11.390   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   19                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   18                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   13                                                       
CONECT   18   11                                                            
CONECT   19    5                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   38    0
END

COMPND    HMDB0257904
HETATM    1  C1  UNL     1       6.769  -0.115  -1.208  1.00  0.00           C  
HETATM    2  S1  UNL     1       6.014   1.056  -0.076  1.00  0.00           S  
HETATM    3  C2  UNL     1       4.542   0.378   0.737  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.428   0.135  -0.262  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.236  -0.425   0.477  1.00  0.00           C  
HETATM    6  N1  UNL     1       1.741   0.448   1.490  1.00  0.00           N  
HETATM    7  C5  UNL     1       1.125  -0.774  -0.440  1.00  0.00           C  
HETATM    8  O1  UNL     1       1.282  -1.535  -1.430  1.00  0.00           O  
HETATM    9  O2  UNL     1      -0.160  -0.269  -0.245  1.00  0.00           O  
HETATM   10  C6  UNL     1      -1.226  -0.584  -1.098  1.00  0.00           C  
HETATM   11  O3  UNL     1      -0.983  -1.352  -2.064  1.00  0.00           O  
HETATM   12  C7  UNL     1      -2.590  -0.029  -0.865  1.00  0.00           C  
HETATM   13  N2  UNL     1      -3.456  -0.543  -1.908  1.00  0.00           N  
HETATM   14  C8  UNL     1      -3.127  -0.468   0.490  1.00  0.00           C  
HETATM   15  C9  UNL     1      -4.479   0.125   0.640  1.00  0.00           C  
HETATM   16  C10 UNL     1      -5.709  -0.377   0.285  1.00  0.00           C  
HETATM   17  N3  UNL     1      -6.640   0.534   0.625  1.00  0.00           N  
HETATM   18  C11 UNL     1      -6.013   1.569   1.175  1.00  0.00           C  
HETATM   19  N4  UNL     1      -4.692   1.328   1.188  1.00  0.00           N  
HETATM   20  H1  UNL     1       6.022  -0.746  -1.735  1.00  0.00           H  
HETATM   21  H2  UNL     1       7.268   0.484  -2.018  1.00  0.00           H  
HETATM   22  H3  UNL     1       7.562  -0.729  -0.748  1.00  0.00           H  
HETATM   23  H4  UNL     1       4.772  -0.565   1.278  1.00  0.00           H  
HETATM   24  H5  UNL     1       4.200   1.113   1.486  1.00  0.00           H  
HETATM   25  H6  UNL     1       3.819  -0.599  -0.994  1.00  0.00           H  
HETATM   26  H7  UNL     1       3.205   1.094  -0.761  1.00  0.00           H  
HETATM   27  H8  UNL     1       2.577  -1.364   0.979  1.00  0.00           H  
HETATM   28  H9  UNL     1       1.465   1.384   1.177  1.00  0.00           H  
HETATM   29  H10 UNL     1       2.188   0.379   2.408  1.00  0.00           H  
HETATM   30  H11 UNL     1      -2.605   1.075  -0.956  1.00  0.00           H  
HETATM   31  H12 UNL     1      -2.915  -0.533  -2.793  1.00  0.00           H  
HETATM   32  H13 UNL     1      -3.774  -1.522  -1.693  1.00  0.00           H  
HETATM   33  H14 UNL     1      -2.449  -0.139   1.303  1.00  0.00           H  
HETATM   34  H15 UNL     1      -3.197  -1.570   0.557  1.00  0.00           H  
HETATM   35  H16 UNL     1      -5.828  -1.346  -0.185  1.00  0.00           H  
HETATM   36  H17 UNL     1      -6.426   2.506   1.578  1.00  0.00           H  
HETATM   37  H18 UNL     1      -3.947   1.978   1.567  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3
CONECT    3    4   23   24
CONECT    4    5   25   26
CONECT    5    6    7   27
CONECT    6   28   29
CONECT    7    8    8    9
CONECT    9   10
CONECT   10   11   11   12
CONECT   12   13   14   30
CONECT   13   31   32
CONECT   14   15   33   34
CONECT   15   16   16   19
CONECT   16   17   35
CONECT   17   18   18
CONECT   18   19   36
CONECT   19   37
END

HMDB0257904
     RDKit          3D
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbut...
 37 37  0  0  0  0  0  0  0  0999 V2000
    6.7695   -0.1149   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0145    1.0564   -0.0758 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5421    0.3785    0.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4277    0.1352   -0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2361   -0.4253    0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7407    0.4480    1.4899 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1255   -0.7745   -0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2817   -1.5350   -1.4303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1605   -0.2686   -0.2448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2263   -0.5844   -1.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9828   -1.3524   -2.0637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5895   -0.0291   -0.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4555   -0.5431   -1.9075 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1273   -0.4679    0.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4786    0.1250    0.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7091   -0.3767    0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6399    0.5336    0.6252 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0130    1.5688    1.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6919    1.3279    1.1878 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0222   -0.7461   -1.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2677    0.4839   -2.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5616   -0.7291   -0.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7722   -0.5650    1.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2002    1.1135    1.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8187   -0.5993   -0.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2048    1.0936   -0.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5770   -1.3643    0.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4649    1.3838    1.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1883    0.3793    2.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6054    1.0748   -0.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9147   -0.5334   -2.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7742   -1.5219   -1.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4487   -0.1388    1.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1974   -1.5698    0.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8277   -1.3465   -0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4256    2.5059    1.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9473    1.9781    1.5665 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
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 14 33  1  0
 14 34  1  0
 16 35  1  0
 18 36  1  0
 19 37  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Amino-4-(methylsulfanyl)butanoyl 2-amino-3-(1H-imidazol-5-yl)propanoic acid	Generator
2-Amino-4-(methylsulphanyl)butanoyl 2-amino-3-(1H-imidazol-5-yl)propanoate	Generator
2-Amino-4-(methylsulphanyl)butanoyl 2-amino-3-(1H-imidazol-5-yl)propanoic acid	Generator
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoic acid	Generator
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulphanylbutanoate	Generator
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulphanylbutanoic acid	Generator

Chemical Formula

C₁₁H₁₈N₄O₃S

Average Molecular Weight

286.35

Monoisotopic Molecular Weight

286.10996163

IUPAC Name

2-amino-4-(methylsulfanyl)butanoyl 2-amino-3-(1H-imidazol-5-yl)propanoate

Traditional Name

2-amino-4-(methylsulfanyl)butanoyl 2-amino-3-(3H-imidazol-4-yl)propanoate

CAS Registry Number

Not Available

SMILES

CSCCC(N)C(=O)OC(=O)C(N)CC1=CN=CN1

InChI Identifier

InChI=1S/C11H18N4O3S/c1-19-3-2-8(12)10(16)18-11(17)9(13)4-7-5-14-6-15-7/h5-6,8-9H,2-4,12-13H2,1H3,(H,14,15)

InChI Key

SOYLFULEOADHSA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as histidine and derivatives. Histidine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Histidine and derivatives

Alternative Parents

Substituents

Histidine or derivatives
Methionine or derivatives
Imidazolyl carboxylic acid derivative
Aralkylamine
Dicarboxylic acid or derivatives
Heteroaromatic compound
Imidazole
Carboxylic acid anhydride
Azole
Azacycle
Organoheterocyclic compound
Dialkylthioether
Sulfenyl compound
Thioether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.78	ALOGPS
logP	-1.1	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	12.92	ChemAxon
pKa (Strongest Basic)	7.57	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	124.09 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	72.44 m³·mol⁻¹	ChemAxon
Polarizability	29.19 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	165.864	30932474
DeepCCS	[M-H]-	163.506	30932474
DeepCCS	[M-2H]-	196.392	30932474
DeepCCS	[M+Na]+	171.958	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate	CSCCC(N)C(=O)OC(=O)C(N)CC1=CN=CN1	3100.7	Standard polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate	CSCCC(N)C(=O)OC(=O)C(N)CC1=CN=CN1	2199.8	Standard non polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate	CSCCC(N)C(=O)OC(=O)C(N)CC1=CN=CN1	2572.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,1TMS,isomer #1	CSCCC(N[Si](C)(C)C)C(=O)OC(=O)C(N)CC1=CN=C[NH]1	2618.6	Semi standard non polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,1TMS,isomer #1	CSCCC(N[Si](C)(C)C)C(=O)OC(=O)C(N)CC1=CN=C[NH]1	2453.1	Standard non polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,1TMS,isomer #1	CSCCC(N[Si](C)(C)C)C(=O)OC(=O)C(N)CC1=CN=C[NH]1	4343.0	Standard polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,1TMS,isomer #2	CSCCC(N)C(=O)OC(=O)C(CC1=CN=C[NH]1)N[Si](C)(C)C	2601.9	Semi standard non polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,1TMS,isomer #2	CSCCC(N)C(=O)OC(=O)C(CC1=CN=C[NH]1)N[Si](C)(C)C	2483.0	Standard non polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,1TMS,isomer #2	CSCCC(N)C(=O)OC(=O)C(CC1=CN=C[NH]1)N[Si](C)(C)C	4440.8	Standard polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,1TMS,isomer #3	CSCCC(N)C(=O)OC(=O)C(N)CC1=CN=CN1[Si](C)(C)C	2632.3	Semi standard non polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,1TMS,isomer #3	CSCCC(N)C(=O)OC(=O)C(N)CC1=CN=CN1[Si](C)(C)C	2476.3	Standard non polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,1TMS,isomer #3	CSCCC(N)C(=O)OC(=O)C(N)CC1=CN=CN1[Si](C)(C)C	4780.7	Standard polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,2TMS,isomer #1	CSCCC(N[Si](C)(C)C)C(=O)OC(=O)C(CC1=CN=C[NH]1)N[Si](C)(C)C	2669.9	Semi standard non polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,2TMS,isomer #1	CSCCC(N[Si](C)(C)C)C(=O)OC(=O)C(CC1=CN=C[NH]1)N[Si](C)(C)C	2562.5	Standard non polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,2TMS,isomer #1	CSCCC(N[Si](C)(C)C)C(=O)OC(=O)C(CC1=CN=C[NH]1)N[Si](C)(C)C	3731.0	Standard polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,2TMS,isomer #2	CSCCC(C(=O)OC(=O)C(N)CC1=CN=C[NH]1)N([Si](C)(C)C)[Si](C)(C)C	2711.7	Semi standard non polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,2TMS,isomer #2	CSCCC(C(=O)OC(=O)C(N)CC1=CN=C[NH]1)N([Si](C)(C)C)[Si](C)(C)C	2592.2	Standard non polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,2TMS,isomer #2	CSCCC(C(=O)OC(=O)C(N)CC1=CN=C[NH]1)N([Si](C)(C)C)[Si](C)(C)C	4154.8	Standard polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,2TMS,isomer #3	CSCCC(N[Si](C)(C)C)C(=O)OC(=O)C(N)CC1=CN=CN1[Si](C)(C)C	2658.9	Semi standard non polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,2TMS,isomer #3	CSCCC(N[Si](C)(C)C)C(=O)OC(=O)C(N)CC1=CN=CN1[Si](C)(C)C	2551.7	Standard non polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,2TMS,isomer #3	CSCCC(N[Si](C)(C)C)C(=O)OC(=O)C(N)CC1=CN=CN1[Si](C)(C)C	4065.7	Standard polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,2TMS,isomer #4	CSCCC(N)C(=O)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)N[Si](C)(C)C	2653.6	Semi standard non polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,2TMS,isomer #4	CSCCC(N)C(=O)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)N[Si](C)(C)C	2579.5	Standard non polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,2TMS,isomer #4	CSCCC(N)C(=O)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)N[Si](C)(C)C	4179.0	Standard polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,2TMS,isomer #5	CSCCC(N)C(=O)OC(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C)[Si](C)(C)C	2682.9	Semi standard non polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,2TMS,isomer #5	CSCCC(N)C(=O)OC(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C)[Si](C)(C)C	2625.8	Standard non polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,2TMS,isomer #5	CSCCC(N)C(=O)OC(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C)[Si](C)(C)C	4258.6	Standard polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,3TMS,isomer #1	CSCCC(C(=O)OC(=O)C(CC1=CN=C[NH]1)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2763.8	Semi standard non polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,3TMS,isomer #1	CSCCC(C(=O)OC(=O)C(CC1=CN=C[NH]1)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2663.0	Standard non polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,3TMS,isomer #1	CSCCC(C(=O)OC(=O)C(CC1=CN=C[NH]1)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3466.0	Standard polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,3TMS,isomer #2	CSCCC(N[Si](C)(C)C)C(=O)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)N[Si](C)(C)C	2721.3	Semi standard non polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,3TMS,isomer #2	CSCCC(N[Si](C)(C)C)C(=O)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)N[Si](C)(C)C	2635.7	Standard non polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,3TMS,isomer #2	CSCCC(N[Si](C)(C)C)C(=O)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)N[Si](C)(C)C	3487.6	Standard polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,3TMS,isomer #3	CSCCC(N[Si](C)(C)C)C(=O)OC(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C)[Si](C)(C)C	2745.1	Semi standard non polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,3TMS,isomer #3	CSCCC(N[Si](C)(C)C)C(=O)OC(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C)[Si](C)(C)C	2660.9	Standard non polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,3TMS,isomer #3	CSCCC(N[Si](C)(C)C)C(=O)OC(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C)[Si](C)(C)C	3468.5	Standard polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,3TMS,isomer #4	CSCCC(C(=O)OC(=O)C(N)CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2786.6	Semi standard non polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,3TMS,isomer #4	CSCCC(C(=O)OC(=O)C(N)CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2690.0	Standard non polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,3TMS,isomer #4	CSCCC(C(=O)OC(=O)C(N)CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3886.8	Standard polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,3TMS,isomer #5	CSCCC(N)C(=O)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2777.1	Semi standard non polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,3TMS,isomer #5	CSCCC(N)C(=O)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2722.6	Standard non polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,3TMS,isomer #5	CSCCC(N)C(=O)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3991.9	Standard polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,4TMS,isomer #1	CSCCC(C(=O)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2837.7	Semi standard non polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,4TMS,isomer #1	CSCCC(C(=O)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2759.2	Standard non polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,4TMS,isomer #1	CSCCC(C(=O)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3298.5	Standard polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,4TMS,isomer #2	CSCCC(C(=O)OC(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2876.3	Semi standard non polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,4TMS,isomer #2	CSCCC(C(=O)OC(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2759.2	Standard non polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,4TMS,isomer #2	CSCCC(C(=O)OC(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3234.5	Standard polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,4TMS,isomer #3	CSCCC(N[Si](C)(C)C)C(=O)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2836.1	Semi standard non polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,4TMS,isomer #3	CSCCC(N[Si](C)(C)C)C(=O)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2764.4	Standard non polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,4TMS,isomer #3	CSCCC(N[Si](C)(C)C)C(=O)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3301.8	Standard polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,5TMS,isomer #1	CSCCC(C(=O)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3022.2	Semi standard non polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,5TMS,isomer #1	CSCCC(C(=O)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2882.7	Standard non polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,5TMS,isomer #1	CSCCC(C(=O)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3149.4	Standard polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,1TBDMS,isomer #1	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)OC(=O)C(N)CC1=CN=C[NH]1	2820.9	Semi standard non polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,1TBDMS,isomer #1	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)OC(=O)C(N)CC1=CN=C[NH]1	2671.3	Standard non polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,1TBDMS,isomer #1	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)OC(=O)C(N)CC1=CN=C[NH]1	4323.6	Standard polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,1TBDMS,isomer #2	CSCCC(N)C(=O)OC(=O)C(CC1=CN=C[NH]1)N[Si](C)(C)C(C)(C)C	2807.1	Semi standard non polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,1TBDMS,isomer #2	CSCCC(N)C(=O)OC(=O)C(CC1=CN=C[NH]1)N[Si](C)(C)C(C)(C)C	2704.3	Standard non polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,1TBDMS,isomer #2	CSCCC(N)C(=O)OC(=O)C(CC1=CN=C[NH]1)N[Si](C)(C)C(C)(C)C	4423.6	Standard polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,1TBDMS,isomer #3	CSCCC(N)C(=O)OC(=O)C(N)CC1=CN=CN1[Si](C)(C)C(C)(C)C	2860.2	Semi standard non polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,1TBDMS,isomer #3	CSCCC(N)C(=O)OC(=O)C(N)CC1=CN=CN1[Si](C)(C)C(C)(C)C	2680.3	Standard non polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,1TBDMS,isomer #3	CSCCC(N)C(=O)OC(=O)C(N)CC1=CN=CN1[Si](C)(C)C(C)(C)C	4775.4	Standard polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,2TBDMS,isomer #1	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)OC(=O)C(CC1=CN=C[NH]1)N[Si](C)(C)C(C)(C)C	3056.1	Semi standard non polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,2TBDMS,isomer #1	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)OC(=O)C(CC1=CN=C[NH]1)N[Si](C)(C)C(C)(C)C	2917.6	Standard non polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,2TBDMS,isomer #1	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)OC(=O)C(CC1=CN=C[NH]1)N[Si](C)(C)C(C)(C)C	3716.6	Standard polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,2TBDMS,isomer #2	CSCCC(C(=O)OC(=O)C(N)CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3085.9	Semi standard non polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,2TBDMS,isomer #2	CSCCC(C(=O)OC(=O)C(N)CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2945.8	Standard non polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,2TBDMS,isomer #2	CSCCC(C(=O)OC(=O)C(N)CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4066.6	Standard polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,2TBDMS,isomer #3	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)OC(=O)C(N)CC1=CN=CN1[Si](C)(C)C(C)(C)C	3097.0	Semi standard non polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,2TBDMS,isomer #3	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)OC(=O)C(N)CC1=CN=CN1[Si](C)(C)C(C)(C)C	2928.5	Standard non polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,2TBDMS,isomer #3	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)OC(=O)C(N)CC1=CN=CN1[Si](C)(C)C(C)(C)C	4017.8	Standard polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,2TBDMS,isomer #4	CSCCC(N)C(=O)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3098.3	Semi standard non polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,2TBDMS,isomer #4	CSCCC(N)C(=O)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2962.8	Standard non polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,2TBDMS,isomer #4	CSCCC(N)C(=O)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	4115.7	Standard polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,2TBDMS,isomer #5	CSCCC(N)C(=O)OC(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3072.7	Semi standard non polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,2TBDMS,isomer #5	CSCCC(N)C(=O)OC(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2985.4	Standard non polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,2TBDMS,isomer #5	CSCCC(N)C(=O)OC(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4163.5	Standard polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,3TBDMS,isomer #1	CSCCC(C(=O)OC(=O)C(CC1=CN=C[NH]1)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3336.9	Semi standard non polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,3TBDMS,isomer #1	CSCCC(C(=O)OC(=O)C(CC1=CN=C[NH]1)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3145.9	Standard non polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,3TBDMS,isomer #1	CSCCC(C(=O)OC(=O)C(CC1=CN=C[NH]1)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3562.6	Standard polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,3TBDMS,isomer #2	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3320.4	Semi standard non polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,3TBDMS,isomer #2	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3159.4	Standard non polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,3TBDMS,isomer #2	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3576.3	Standard polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,3TBDMS,isomer #3	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)OC(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3336.9	Semi standard non polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,3TBDMS,isomer #3	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)OC(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3151.2	Standard non polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,3TBDMS,isomer #3	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)OC(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3559.7	Standard polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,3TBDMS,isomer #4	CSCCC(C(=O)OC(=O)C(N)CC1=CN=CN1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3424.5	Semi standard non polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,3TBDMS,isomer #4	CSCCC(C(=O)OC(=O)C(N)CC1=CN=CN1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3203.5	Standard non polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,3TBDMS,isomer #4	CSCCC(C(=O)OC(=O)C(N)CC1=CN=CN1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3860.7	Standard polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,3TBDMS,isomer #5	CSCCC(N)C(=O)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3425.4	Semi standard non polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,3TBDMS,isomer #5	CSCCC(N)C(=O)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3245.5	Standard non polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,3TBDMS,isomer #5	CSCCC(N)C(=O)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3947.0	Standard polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,4TBDMS,isomer #1	CSCCC(C(=O)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3632.2	Semi standard non polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,4TBDMS,isomer #1	CSCCC(C(=O)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3405.1	Standard non polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,4TBDMS,isomer #1	CSCCC(C(=O)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3509.2	Standard polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,4TBDMS,isomer #2	CSCCC(C(=O)OC(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3654.1	Semi standard non polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,4TBDMS,isomer #2	CSCCC(C(=O)OC(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3361.3	Standard non polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,4TBDMS,isomer #2	CSCCC(C(=O)OC(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3444.6	Standard polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,4TBDMS,isomer #3	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3645.5	Semi standard non polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,4TBDMS,isomer #3	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3414.1	Standard non polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,4TBDMS,isomer #3	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3506.8	Standard polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,5TBDMS,isomer #1	CSCCC(C(=O)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3988.0	Semi standard non polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,5TBDMS,isomer #1	CSCCC(C(=O)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3634.9	Standard non polar	33892256
[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate,5TBDMS,isomer #1	CSCCC(C(=O)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3441.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - [(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-4900000000-0ca47964ad01959444c0	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for [(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate (HMDB0257904)

MOL for HMDB0257904 ([(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate)

3D MOL for HMDB0257904 ([(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate)

3D SDF for HMDB0257904 ([(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate)

3D-SDF for HMDB0257904 ([(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate)

PDB for HMDB0257904 ([(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate)

3D PDB for HMDB0257904 ([(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate)

SMILES for HMDB0257904 ([(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate)

INCHI for HMDB0257904 ([(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate)

Structure for HMDB0257904 ([(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate)

3D Structure for HMDB0257904 ([(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-4-methylsulfanylbutanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra