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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:43:06 UTC

Update Date

2021-09-26 22:55:57 UTC

HMDB ID

HMDB0246700

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid

Description

2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid, also known as cysteinylhomocysteine mixed disulfide, belongs to the class of organic compounds known as cysteine and derivatives. Cysteine 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-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid 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

HMDB0246700
     RDKit          3D
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid
 29 28  0  0  0  0  0  0  0  0999 V2000
   -4.0763    0.7680   -0.9668 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7277    0.8559   -0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1658   -0.5379   -0.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8078   -0.4815    0.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0610   -2.1276    0.5424 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8540   -2.0922    1.3612 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2070   -1.9930    0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2912   -0.7376   -0.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1920   -0.4285   -1.4280 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5721    0.4263    0.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5065    0.3642    1.1187 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7813    1.5535    0.2107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8892    1.5582    0.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9131    1.9104    1.5985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1479    1.8518    1.3920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2135    1.5463   -1.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2172   -0.1682   -1.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1061    1.4764   -1.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0390   -0.9148   -1.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8649   -1.2103    0.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1279    0.1452   -0.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8172   -0.0457    1.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0372   -2.8447   -0.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1878   -2.2823    0.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2017   -0.8347   -1.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2483   -0.8229   -2.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8962    0.5703   -1.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930    2.4397    0.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8936    2.0556    0.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
  2 13  1  0
 13 14  2  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 12 28  1  0
 15 29  1  0
M  END


  Mrv1533004171515522D          

 15 14  0  0  0  0            999 V2000
    9.9513    4.0954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    4.0954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246700

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CCSSCC(N)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H14N2O4S2/c8-4(6(10)11)1-2-14-15-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)

> <INCHI_KEY>
YPWSLBHSMIKTPR-UHFFFAOYSA-N

> <FORMULA>
C7H14N2O4S2

> <MOLECULAR_WEIGHT>
254.32

> <EXACT_MASS>
254.039499287

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
24.849719306518587

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid

> <ALOGPS_LOGP>
-4.17

> <JCHEM_LOGP>
-5.60899840424332

> <ALOGPS_LOGS>
-1.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.3465272514672177

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5670177836731733

> <JCHEM_PKA_STRONGEST_BASIC>
9.630740633483423

> <JCHEM_POLAR_SURFACE_AREA>
126.64

> <JCHEM_REFRACTIVITY>
59.62680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.92e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246700
     RDKit          3D
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid
 29 28  0  0  0  0  0  0  0  0999 V2000
   -4.0763    0.7680   -0.9668 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7277    0.8559   -0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1658   -0.5379   -0.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8078   -0.4815    0.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0610   -2.1276    0.5424 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8540   -2.0922    1.3612 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2070   -1.9930    0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2912   -0.7376   -0.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1920   -0.4285   -1.4280 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5721    0.4263    0.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5065    0.3642    1.1187 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7813    1.5535    0.2107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8892    1.5582    0.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9131    1.9104    1.5985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1479    1.8518    1.3920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2135    1.5463   -1.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2172   -0.1682   -1.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1061    1.4764   -1.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0390   -0.9148   -1.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8649   -1.2103    0.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1279    0.1452   -0.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8172   -0.0457    1.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0372   -2.8447   -0.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1878   -2.2823    0.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2017   -0.8347   -1.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2483   -0.8229   -2.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8962    0.5703   -1.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930    2.4397    0.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8936    2.0556    0.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
  2 13  1  0
 13 14  2  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 12 28  1  0
 15 29  1  0
M  END

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  N   UNK     0      18.576   7.645   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM    5  S   UNK     0      14.575   5.335   0.000  0.00  0.00           S+0
HETATM    6  S   UNK     0      13.241   6.105   0.000  0.00  0.00           S+0
HETATM    7  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      10.574   7.645   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       7.906   6.105   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       9.240   3.795   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      21.243   6.105   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      19.909   3.795   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    2   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0246700
HETATM    1  N1  UNL     1      -4.076   0.768  -0.967  1.00  0.00           N  
HETATM    2  C1  UNL     1      -2.728   0.856  -0.362  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.166  -0.538  -0.224  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.808  -0.481   0.373  1.00  0.00           C  
HETATM    5  S1  UNL     1      -0.061  -2.128   0.542  1.00  0.00           S  
HETATM    6  S2  UNL     1       1.854  -2.092   1.361  1.00  0.00           S  
HETATM    7  C4  UNL     1       3.207  -1.993   0.194  1.00  0.00           C  
HETATM    8  C5  UNL     1       3.291  -0.738  -0.591  1.00  0.00           C  
HETATM    9  N2  UNL     1       2.192  -0.429  -1.428  1.00  0.00           N  
HETATM   10  C6  UNL     1       3.572   0.426   0.306  1.00  0.00           C  
HETATM   11  O1  UNL     1       4.506   0.364   1.119  1.00  0.00           O  
HETATM   12  O2  UNL     1       2.781   1.553   0.211  1.00  0.00           O  
HETATM   13  C7  UNL     1      -2.889   1.558   0.912  1.00  0.00           C  
HETATM   14  O3  UNL     1      -1.913   1.910   1.599  1.00  0.00           O  
HETATM   15  O4  UNL     1      -4.148   1.852   1.392  1.00  0.00           O  
HETATM   16  H1  UNL     1      -4.213   1.546  -1.642  1.00  0.00           H  
HETATM   17  H2  UNL     1      -4.217  -0.168  -1.384  1.00  0.00           H  
HETATM   18  H3  UNL     1      -2.106   1.476  -1.065  1.00  0.00           H  
HETATM   19  H4  UNL     1      -2.039  -0.915  -1.282  1.00  0.00           H  
HETATM   20  H5  UNL     1      -2.865  -1.210   0.298  1.00  0.00           H  
HETATM   21  H6  UNL     1      -0.128   0.145  -0.210  1.00  0.00           H  
HETATM   22  H7  UNL     1      -0.817  -0.046   1.416  1.00  0.00           H  
HETATM   23  H8  UNL     1       3.037  -2.845  -0.544  1.00  0.00           H  
HETATM   24  H9  UNL     1       4.188  -2.282   0.657  1.00  0.00           H  
HETATM   25  H10 UNL     1       4.202  -0.835  -1.247  1.00  0.00           H  
HETATM   26  H11 UNL     1       2.248  -0.823  -2.391  1.00  0.00           H  
HETATM   27  H12 UNL     1       1.896   0.570  -1.419  1.00  0.00           H  
HETATM   28  H13 UNL     1       3.093   2.440   0.586  1.00  0.00           H  
HETATM   29  H14 UNL     1      -4.894   2.056   0.753  1.00  0.00           H  
CONECT    1    2   16   17
CONECT    2    3   13   18
CONECT    3    4   19   20
CONECT    4    5   21   22
CONECT    5    6
CONECT    6    7
CONECT    7    8   23   24
CONECT    8    9   10   25
CONECT    9   26   27
CONECT   10   11   11   12
CONECT   12   28
CONECT   13   14   14   15
CONECT   15   29
END

HMDB0246700
     RDKit          3D
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid
 29 28  0  0  0  0  0  0  0  0999 V2000
   -4.0763    0.7680   -0.9668 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7277    0.8559   -0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1658   -0.5379   -0.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8078   -0.4815    0.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0610   -2.1276    0.5424 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8540   -2.0922    1.3612 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2070   -1.9930    0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2912   -0.7376   -0.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1920   -0.4285   -1.4280 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5721    0.4263    0.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5065    0.3642    1.1187 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7813    1.5535    0.2107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8892    1.5582    0.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9131    1.9104    1.5985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1479    1.8518    1.3920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2135    1.5463   -1.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2172   -0.1682   -1.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1061    1.4764   -1.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0390   -0.9148   -1.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8649   -1.2103    0.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1279    0.1452   -0.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8172   -0.0457    1.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0372   -2.8447   -0.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1878   -2.2823    0.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2017   -0.8347   -1.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2483   -0.8229   -2.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8962    0.5703   -1.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930    2.4397    0.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8936    2.0556    0.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
  2 13  1  0
 13 14  2  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 12 28  1  0
 15 29  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoate	Generator
2-Amino-4-[(2-amino-2-carboxyethyl)disulphanyl]butanoate	Generator
2-Amino-4-[(2-amino-2-carboxyethyl)disulphanyl]butanoic acid	Generator
Cysteinylhomocysteine mixed disulfide, (R-(r,s))-isomer	HMDB
Cysteinylhomocysteine mixed disulfide	HMDB
Cys-homo-cys-mixed disulfide	HMDB
Cysteine-homocysteine mixed disulfide	HMDB
Homocysteine-cysteine mixed disulfide	HMDB

Chemical Formula

C₇H₁₄N₂O₄S₂

Average Molecular Weight

254.32

Monoisotopic Molecular Weight

254.039499287

IUPAC Name

2-amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid

Traditional Name

2-amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid

CAS Registry Number

Not Available

SMILES

NC(CCSSCC(N)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C7H14N2O4S2/c8-4(6(10)11)1-2-14-15-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)

InChI Key

YPWSLBHSMIKTPR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cysteine and derivatives. Cysteine 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

Cysteine and derivatives

Alternative Parents

Substituents

Cysteine or derivatives
Alpha-amino acid
Thia fatty acid
Dicarboxylic acid or derivatives
Fatty acid
Fatty acyl
Organic disulfide
Amino acid
Dialkyldisulfide
Sulfenyl compound
Carboxylic acid
Organic oxide
Organopnictogen compound
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Amine
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-4.2	ALOGPS
logP	-5.6	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	1.57	ChemAxon
pKa (Strongest Basic)	9.63	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	126.64 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	59.63 m³·mol⁻¹	ChemAxon
Polarizability	24.85 Å³	ChemAxon
Number of Rings	0	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]+	148.783	30932474
DeepCCS	[M-H]-	144.758	30932474
DeepCCS	[M-2H]-	182.444	30932474
DeepCCS	[M+Na]+	158.109	30932474
AllCCS	[M+H]+	152.1	32859911
AllCCS	[M+H-H2O]+	149.0	32859911
AllCCS	[M+NH4]+	154.9	32859911
AllCCS	[M+Na]+	155.7	32859911
AllCCS	[M-H]-	151.7	32859911
AllCCS	[M+Na-2H]-	152.7	32859911
AllCCS	[M+HCOO]-	154.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	10.5668 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	9.47 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	540.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	306.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	30.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	181.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	77.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	305.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	240.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	969.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	640.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	44.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	723.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	193.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	275.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	758.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	615.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	519.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid	NC(CCSSCC(N)C(O)=O)C(O)=O	3477.9	Standard polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid	NC(CCSSCC(N)C(O)=O)C(O)=O	2034.0	Standard non polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid	NC(CCSSCC(N)C(O)=O)C(O)=O	2602.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,3TMS,isomer #1	C[Si](C)(C)NC(CCSSCC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2402.5	Semi standard non polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,3TMS,isomer #1	C[Si](C)(C)NC(CCSSCC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2401.6	Standard non polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,3TMS,isomer #1	C[Si](C)(C)NC(CCSSCC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3568.0	Standard polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,3TMS,isomer #10	C[Si](C)(C)NC(CCSSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2596.4	Semi standard non polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,3TMS,isomer #10	C[Si](C)(C)NC(CCSSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2487.5	Standard non polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,3TMS,isomer #10	C[Si](C)(C)NC(CCSSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3500.0	Standard polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,3TMS,isomer #2	C[Si](C)(C)NC(CSSCCC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2398.9	Semi standard non polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,3TMS,isomer #2	C[Si](C)(C)NC(CSSCCC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2420.2	Standard non polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,3TMS,isomer #2	C[Si](C)(C)NC(CSSCCC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3627.3	Standard polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,3TMS,isomer #3	C[Si](C)(C)NC(CCSSCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	2441.6	Semi standard non polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,3TMS,isomer #3	C[Si](C)(C)NC(CCSSCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	2405.7	Standard non polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,3TMS,isomer #3	C[Si](C)(C)NC(CCSSCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	3380.4	Standard polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,3TMS,isomer #4	C[Si](C)(C)OC(=O)C(CSSCCC(N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2536.6	Semi standard non polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,3TMS,isomer #4	C[Si](C)(C)OC(=O)C(CSSCCC(N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2476.4	Standard non polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,3TMS,isomer #4	C[Si](C)(C)OC(=O)C(CSSCCC(N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3891.8	Standard polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,3TMS,isomer #5	C[Si](C)(C)OC(=O)C(N)CSSCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2550.5	Semi standard non polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,3TMS,isomer #5	C[Si](C)(C)OC(=O)C(N)CSSCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2469.6	Standard non polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,3TMS,isomer #5	C[Si](C)(C)OC(=O)C(N)CSSCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3689.4	Standard polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,3TMS,isomer #6	C[Si](C)(C)NC(CSSCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	2442.4	Semi standard non polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,3TMS,isomer #6	C[Si](C)(C)NC(CSSCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	2408.5	Standard non polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,3TMS,isomer #6	C[Si](C)(C)NC(CSSCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	3379.8	Standard polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,3TMS,isomer #7	C[Si](C)(C)OC(=O)C(CCSSCC(N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2549.0	Semi standard non polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,3TMS,isomer #7	C[Si](C)(C)OC(=O)C(CCSSCC(N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2442.8	Standard non polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,3TMS,isomer #7	C[Si](C)(C)OC(=O)C(CCSSCC(N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3836.7	Standard polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,3TMS,isomer #8	C[Si](C)(C)OC(=O)C(N)CCSSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2542.3	Semi standard non polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,3TMS,isomer #8	C[Si](C)(C)OC(=O)C(N)CCSSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2506.6	Standard non polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,3TMS,isomer #8	C[Si](C)(C)OC(=O)C(N)CCSSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3740.2	Standard polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,3TMS,isomer #9	C[Si](C)(C)NC(CSSCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2599.6	Semi standard non polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,3TMS,isomer #9	C[Si](C)(C)NC(CSSCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2468.0	Standard non polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,3TMS,isomer #9	C[Si](C)(C)NC(CSSCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3537.6	Standard polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,4TMS,isomer #1	C[Si](C)(C)NC(CCSSCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2439.7	Semi standard non polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,4TMS,isomer #1	C[Si](C)(C)NC(CCSSCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2470.5	Standard non polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,4TMS,isomer #1	C[Si](C)(C)NC(CCSSCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2914.6	Standard polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)CSSCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2514.6	Semi standard non polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)CSSCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2525.3	Standard non polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)CSSCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3414.3	Standard polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(N)CCSSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2514.0	Semi standard non polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(N)CCSSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2565.3	Standard non polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(N)CCSSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3459.6	Standard polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,4TMS,isomer #4	C[Si](C)(C)NC(CSSCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2566.7	Semi standard non polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,4TMS,isomer #4	C[Si](C)(C)NC(CSSCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2545.8	Standard non polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,4TMS,isomer #4	C[Si](C)(C)NC(CSSCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3105.9	Standard polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,4TMS,isomer #5	C[Si](C)(C)NC(CCSSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2579.9	Semi standard non polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,4TMS,isomer #5	C[Si](C)(C)NC(CCSSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2540.0	Standard non polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,4TMS,isomer #5	C[Si](C)(C)NC(CCSSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3117.3	Standard polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,4TMS,isomer #6	C[Si](C)(C)NC(CCSSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2575.1	Semi standard non polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,4TMS,isomer #6	C[Si](C)(C)NC(CCSSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2565.1	Standard non polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,4TMS,isomer #6	C[Si](C)(C)NC(CCSSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3076.4	Standard polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,4TMS,isomer #7	C[Si](C)(C)NC(CSSCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2573.9	Semi standard non polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,4TMS,isomer #7	C[Si](C)(C)NC(CSSCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2523.0	Standard non polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,4TMS,isomer #7	C[Si](C)(C)NC(CSSCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3147.5	Standard polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,4TMS,isomer #8	C[Si](C)(C)N(C(CCSSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2743.9	Semi standard non polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,4TMS,isomer #8	C[Si](C)(C)N(C(CCSSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2639.4	Standard non polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,4TMS,isomer #8	C[Si](C)(C)N(C(CCSSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3245.7	Standard polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,5TMS,isomer #1	C[Si](C)(C)NC(CSSCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2551.0	Semi standard non polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,5TMS,isomer #1	C[Si](C)(C)NC(CSSCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2572.5	Standard non polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,5TMS,isomer #1	C[Si](C)(C)NC(CSSCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2777.1	Standard polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,5TMS,isomer #2	C[Si](C)(C)NC(CCSSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2541.4	Semi standard non polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,5TMS,isomer #2	C[Si](C)(C)NC(CCSSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2593.9	Standard non polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,5TMS,isomer #2	C[Si](C)(C)NC(CCSSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2744.8	Standard polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,5TMS,isomer #3	C[Si](C)(C)OC(=O)C(CSSCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2734.2	Semi standard non polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,5TMS,isomer #3	C[Si](C)(C)OC(=O)C(CSSCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2675.4	Standard non polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,5TMS,isomer #3	C[Si](C)(C)OC(=O)C(CSSCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2931.8	Standard polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,5TMS,isomer #4	C[Si](C)(C)OC(=O)C(CCSSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2740.0	Semi standard non polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,5TMS,isomer #4	C[Si](C)(C)OC(=O)C(CCSSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2674.5	Standard non polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,5TMS,isomer #4	C[Si](C)(C)OC(=O)C(CCSSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2932.4	Standard polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCSSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2723.7	Semi standard non polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCSSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2699.6	Standard non polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCSSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2669.4	Standard polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCSSCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3054.3	Semi standard non polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCSSCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3003.3	Standard non polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCSSCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3573.4	Standard polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CCSSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3265.6	Semi standard non polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CCSSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3035.2	Standard non polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CCSSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3519.3	Standard polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CSSCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3063.6	Semi standard non polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CSSCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3012.6	Standard non polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CSSCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3627.4	Standard polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CCSSCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3124.4	Semi standard non polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CCSSCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2980.4	Standard non polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CCSSCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3428.2	Standard polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CSSCCC(N)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3224.5	Semi standard non polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CSSCCC(N)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3065.8	Standard non polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CSSCCC(N)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3791.7	Standard polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(N)CSSCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3197.7	Semi standard non polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(N)CSSCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3025.4	Standard non polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(N)CSSCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3638.3	Standard polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CSSCCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3114.6	Semi standard non polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CSSCCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2985.3	Standard non polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CSSCCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3428.7	Standard polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(CCSSCC(N)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3216.7	Semi standard non polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(CCSSCC(N)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3039.7	Standard non polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(CCSSCC(N)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3740.4	Standard polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCSSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3211.8	Semi standard non polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCSSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3061.2	Standard non polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCSSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3684.4	Standard polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CSSCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3248.0	Semi standard non polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CSSCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3014.3	Standard non polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CSSCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3544.0	Standard polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCSSCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3279.1	Semi standard non polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCSSCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3166.4	Standard non polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCSSCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3239.2	Standard polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(N)CSSCCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3384.3	Semi standard non polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(N)CSSCCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3230.7	Standard non polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(N)CSSCCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3503.9	Standard polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCSSCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3387.5	Semi standard non polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCSSCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3265.0	Standard non polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCSSCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3536.1	Standard polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CSSCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3447.7	Semi standard non polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CSSCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3204.2	Standard non polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CSSCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3334.3	Standard polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CCSSCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3475.9	Semi standard non polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CCSSCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3238.1	Standard non polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CCSSCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3343.8	Standard polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CCSSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3457.8	Semi standard non polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CCSSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3229.6	Standard non polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CCSSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3314.7	Standard polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CSSCCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3454.2	Semi standard non polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CSSCCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3218.0	Standard non polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CSSCCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3363.1	Standard polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C(CCSSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3580.0	Semi standard non polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C(CCSSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3265.1	Standard non polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C(CCSSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3418.6	Standard polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CSSCCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3606.0	Semi standard non polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CSSCCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3391.2	Standard non polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CSSCCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3203.1	Standard polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCSSCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3605.9	Semi standard non polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCSSCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3412.2	Standard non polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCSSCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3187.4	Standard polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CSSCCC(C(=O)O)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	3794.2	Semi standard non polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CSSCCC(C(=O)O)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	3455.4	Standard non polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CSSCCC(C(=O)O)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	3252.5	Standard polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CCSSCC(C(=O)O)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	3791.2	Semi standard non polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CCSSCC(C(=O)O)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	3455.5	Standard non polar	33892256
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CCSSCC(C(=O)O)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	3252.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0596-9530000000-bd889d0c1a3e53d5ddbd	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid GC-MS (TBDMS_2_7) - 70eV, Positive	Not Available	2021-11-03	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 - 2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid 10V, Positive-QTOF	splash10-0a4i-0590000000-4d59207fac721de2169b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid 20V, Positive-QTOF	splash10-0079-8900000000-52e783e8ddb29da28cfd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid 40V, Positive-QTOF	splash10-000i-9100000000-9bbcdaee92ce5c1f0779	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid 10V, Negative-QTOF	splash10-0ue9-2920000000-c717e55db5f3b93982ce	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid 20V, Negative-QTOF	splash10-02h9-9700000000-78decd093ba103de2271	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid 40V, Negative-QTOF	splash10-02h9-9100000000-8ee35f3ff50045b19265	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

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

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

167829

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

193401

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 2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid (HMDB0246700)

MOL for HMDB0246700 (2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid)

3D MOL for HMDB0246700 (2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid)

3D SDF for HMDB0246700 (2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid)

3D-SDF for HMDB0246700 (2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid)

PDB for HMDB0246700 (2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid)

3D PDB for HMDB0246700 (2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid)

SMILES for HMDB0246700 (2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid)

INCHI for HMDB0246700 (2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid)

Structure for HMDB0246700 (2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid)

3D Structure for HMDB0246700 (2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra