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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-08-27 00:19:24 UTC

Update Date

2021-09-14 15:19:52 UTC

HMDB ID

HMDB0242125

Secondary Accession Numbers

None

Metabolite Identification

Common Name

((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid

Description

Cys-Gly disulfide, also known as (cys-gly)2 or cys(cys-gly)-gly, belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Based on a literature review very few articles have been published on Cys-Gly disulfide.

Structure

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

HMDB0247388
     RDKit          3D
(H-Cys-Gly-OH)2
 40 39  0  0  0  0  0  0  0  0999 V2000
   -4.2498   -1.8137   -0.5250 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2131   -0.9997    0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0658   -1.8531    0.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2614   -2.7343   -0.8686 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1901   -1.5112   -2.1903 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5289   -1.2754   -1.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6897   -0.4986   -0.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1201    0.8295   -0.5420 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1369   -0.3440   -0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9339   -1.4855    0.0320 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6817    0.8370   -0.0474 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0841    0.9572    0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7115    2.1687   -0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1005    3.0275   -1.0061 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0647    2.3609   -0.0911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8751    0.1018   -0.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5772   -0.1255   -2.1493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8449    1.3103   -0.3738 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1388    1.6211    0.9935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6049    1.6367    1.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0964    1.8908    2.3681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4556    1.3568    0.1962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8470   -2.2949    0.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8066   -2.5289   -1.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6428   -0.5864    1.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3991   -2.6468    1.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2897   -1.2858    1.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9894   -2.2761   -1.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0396   -0.7270   -2.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1880   -0.9781    0.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687    1.4414    0.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4110    1.2764   -1.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6754   -2.2953   -0.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2339    0.9405    1.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5935    0.0325   -0.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5965    3.0307   -0.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1303   -0.8290   -2.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6050    0.9898    1.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7105    2.6619    1.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1439    0.6175    0.2085 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
  7  9  1  0
  9 10  1  0
  9 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
  2 16  1  0
 16 17  1  0
 16 18  2  3
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
 10 33  1  0
 12 34  1  0
 12 35  1  0
 15 36  1  0
 17 37  1  0
 19 38  1  0
 19 39  1  0
 22 40  1  0
M  END


  Mrv1652308272102292D          

 22 21  0  0  0  0            999 V2000
   -1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -0.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6677    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  1  1  4  0  0  0
 13  9  2  0  0  0  0
 14  2  1  4  0  0  0
 14 10  2  0  0  0  0
 15  7  2  0  0  0  0
 16  7  1  0  0  0  0
 17  8  2  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 20 10  1  0  0  0  0
 21  3  1  0  0  0  0
 22  4  1  0  0  0  0
 22 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242125

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CSSCC(N)C(O)=NCC(O)=O)C(O)=NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H18N4O6S2/c11-5(9(19)13-1-7(15)16)3-21-22-4-6(12)10(20)14-2-8(17)18/h5-6H,1-4,11-12H2,(H,13,19)(H,14,20)(H,15,16)(H,17,18)

> <INCHI_KEY>
KDJVKDYFFTWHBO-UHFFFAOYSA-N

> <FORMULA>
C10H18N4O6S2

> <MOLECULAR_WEIGHT>
354.4

> <EXACT_MASS>
354.066776664

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
33.684630957733205

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[2-amino-3-({2-amino-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}disulfanyl)-1-hydroxypropylidene]amino}acetic acid

> <ALOGPS_LOGP>
-3.78

> <JCHEM_LOGP>
-6.921685547606603

> <ALOGPS_LOGS>
-2.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.2167303231056112

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.675313769195795

> <JCHEM_PKA_STRONGEST_BASIC>
9.409867173685004

> <JCHEM_POLAR_SURFACE_AREA>
191.82

> <JCHEM_REFRACTIVITY>
81.5222

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2-amino-3-{[2-amino-2-(carboxymethyl-C-hydroxycarbonimidoyl)ethyl]disulfanyl}-1-hydroxypropylidene)amino]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247388
     RDKit          3D
(H-Cys-Gly-OH)2
 40 39  0  0  0  0  0  0  0  0999 V2000
   -4.2498   -1.8137   -0.5250 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2131   -0.9997    0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0658   -1.8531    0.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2614   -2.7343   -0.8686 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1901   -1.5112   -2.1903 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5289   -1.2754   -1.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6897   -0.4986   -0.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1201    0.8295   -0.5420 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1369   -0.3440   -0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9339   -1.4855    0.0320 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6817    0.8370   -0.0474 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0841    0.9572    0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7115    2.1687   -0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1005    3.0275   -1.0061 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0647    2.3609   -0.0911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8751    0.1018   -0.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5772   -0.1255   -2.1493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8449    1.3103   -0.3738 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1388    1.6211    0.9935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6049    1.6367    1.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0964    1.8908    2.3681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4556    1.3568    0.1962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8470   -2.2949    0.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8066   -2.5289   -1.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6428   -0.5864    1.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3991   -2.6468    1.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2897   -1.2858    1.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9894   -2.2761   -1.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0396   -0.7270   -2.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1880   -0.9781    0.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687    1.4414    0.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4110    1.2764   -1.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6754   -2.2953   -0.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2339    0.9405    1.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5935    0.0325   -0.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5965    3.0307   -0.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1303   -0.8290   -2.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6050    0.9898    1.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7105    2.6619    1.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1439    0.6175    0.2085 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
  7  9  1  0
  9 10  1  0
  9 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
  2 16  1  0
 16 17  1  0
 16 18  2  3
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
 10 33  1  0
 12 34  1  0
 12 35  1  0
 15 36  1  0
 17 37  1  0
 19 38  1  0
 19 39  1  0
 22 40  1  0
M  END

HEADER    PROTEIN                                 27-AUG-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-AUG-21         0                                  
HETATM    1  C   UNK     0      -3.025   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.646   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.311   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.645   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.358   2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.979   1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.978   2.104   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       0.976   3.644   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       7.645  -0.206   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0      -1.691   2.104   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0      10.312   1.334   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0      -5.692   1.334   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -4.358   3.644   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      14.313   2.104   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      12.979  -0.206   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -0.357  -0.206   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       8.978   3.644   0.000  0.00  0.00           O+0
HETATM   21  S   UNK     0       3.644   2.104   0.000  0.00  0.00           S+0
HETATM   22  S   UNK     0       4.977   1.334   0.000  0.00  0.00           S+0
CONECT    1    7   13                                                       
CONECT    2    8   14                                                       
CONECT    3    5   21                                                       
CONECT    4    6   22                                                       
CONECT    5    3    9   11                                                  
CONECT    6    4   10   12                                                  
CONECT    7    1   15   16                                                  
CONECT    8    2   17   18                                                  
CONECT    9    5   13   19                                                  
CONECT   10    6   14   20                                                  
CONECT   11    5                                                            
CONECT   12    6                                                            
CONECT   13    1    9                                                       
CONECT   14    2   10                                                       
CONECT   15    7                                                            
CONECT   16    7                                                            
CONECT   17    8                                                            
CONECT   18    8                                                            
CONECT   19    9                                                            
CONECT   20   10                                                            
CONECT   21    3   22                                                       
CONECT   22    4   21                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   42    0
END

COMPND    HMDB0247388
HETATM    1  N1  UNL     1      -4.250  -1.814  -0.525  1.00  0.00           N  
HETATM    2  C1  UNL     1      -3.213  -1.000   0.099  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.066  -1.853   0.473  1.00  0.00           C  
HETATM    4  S1  UNL     1      -1.261  -2.734  -0.869  1.00  0.00           S  
HETATM    5  S2  UNL     1      -0.190  -1.511  -2.190  1.00  0.00           S  
HETATM    6  C3  UNL     1       1.529  -1.275  -1.697  1.00  0.00           C  
HETATM    7  C4  UNL     1       1.690  -0.499  -0.431  1.00  0.00           C  
HETATM    8  N2  UNL     1       1.120   0.830  -0.542  1.00  0.00           N  
HETATM    9  C5  UNL     1       3.137  -0.344  -0.142  1.00  0.00           C  
HETATM   10  O1  UNL     1       3.934  -1.485   0.032  1.00  0.00           O  
HETATM   11  N3  UNL     1       3.682   0.837  -0.047  1.00  0.00           N  
HETATM   12  C6  UNL     1       5.084   0.957   0.233  1.00  0.00           C  
HETATM   13  C7  UNL     1       5.712   2.169  -0.330  1.00  0.00           C  
HETATM   14  O2  UNL     1       5.100   3.028  -1.006  1.00  0.00           O  
HETATM   15  O3  UNL     1       7.065   2.361  -0.091  1.00  0.00           O  
HETATM   16  C8  UNL     1      -2.875   0.102  -0.803  1.00  0.00           C  
HETATM   17  O4  UNL     1      -2.577  -0.125  -2.149  1.00  0.00           O  
HETATM   18  N4  UNL     1      -2.845   1.310  -0.374  1.00  0.00           N  
HETATM   19  C9  UNL     1      -3.139   1.621   0.993  1.00  0.00           C  
HETATM   20  C10 UNL     1      -4.605   1.637   1.249  1.00  0.00           C  
HETATM   21  O5  UNL     1      -5.096   1.891   2.368  1.00  0.00           O  
HETATM   22  O6  UNL     1      -5.456   1.357   0.196  1.00  0.00           O  
HETATM   23  H1  UNL     1      -4.847  -2.295   0.199  1.00  0.00           H  
HETATM   24  H2  UNL     1      -3.807  -2.529  -1.159  1.00  0.00           H  
HETATM   25  H3  UNL     1      -3.643  -0.586   1.057  1.00  0.00           H  
HETATM   26  H4  UNL     1      -2.399  -2.647   1.199  1.00  0.00           H  
HETATM   27  H5  UNL     1      -1.290  -1.286   1.060  1.00  0.00           H  
HETATM   28  H6  UNL     1       1.989  -2.276  -1.657  1.00  0.00           H  
HETATM   29  H7  UNL     1       2.040  -0.727  -2.502  1.00  0.00           H  
HETATM   30  H8  UNL     1       1.188  -0.978   0.436  1.00  0.00           H  
HETATM   31  H9  UNL     1       1.369   1.441   0.251  1.00  0.00           H  
HETATM   32  H10 UNL     1       1.411   1.276  -1.437  1.00  0.00           H  
HETATM   33  H11 UNL     1       3.675  -2.295  -0.516  1.00  0.00           H  
HETATM   34  H12 UNL     1       5.234   0.940   1.335  1.00  0.00           H  
HETATM   35  H13 UNL     1       5.593   0.033  -0.135  1.00  0.00           H  
HETATM   36  H14 UNL     1       7.597   3.031  -0.629  1.00  0.00           H  
HETATM   37  H15 UNL     1      -3.130  -0.829  -2.609  1.00  0.00           H  
HETATM   38  H16 UNL     1      -2.605   0.990   1.728  1.00  0.00           H  
HETATM   39  H17 UNL     1      -2.711   2.662   1.159  1.00  0.00           H  
HETATM   40  H18 UNL     1      -6.144   0.618   0.208  1.00  0.00           H  
CONECT    1    2   23   24
CONECT    2    3   16   25
CONECT    3    4   26   27
CONECT    4    5
CONECT    5    6
CONECT    6    7   28   29
CONECT    7    8    9   30
CONECT    8   31   32
CONECT    9   10   11   11
CONECT   10   33
CONECT   11   12
CONECT   12   13   34   35
CONECT   13   14   14   15
CONECT   15   36
CONECT   16   17   18   18
CONECT   17   37
CONECT   18   19
CONECT   19   20   38   39
CONECT   20   21   21   22
CONECT   22   40
END

HMDB0247388
     RDKit          3D
(H-Cys-Gly-OH)2
 40 39  0  0  0  0  0  0  0  0999 V2000
   -4.2498   -1.8137   -0.5250 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2131   -0.9997    0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0658   -1.8531    0.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2614   -2.7343   -0.8686 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1901   -1.5112   -2.1903 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5289   -1.2754   -1.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6897   -0.4986   -0.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1201    0.8295   -0.5420 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1369   -0.3440   -0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9339   -1.4855    0.0320 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6817    0.8370   -0.0474 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0841    0.9572    0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7115    2.1687   -0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1005    3.0275   -1.0061 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0647    2.3609   -0.0911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8751    0.1018   -0.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5772   -0.1255   -2.1493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8449    1.3103   -0.3738 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1388    1.6211    0.9935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6049    1.6367    1.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0964    1.8908    2.3681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4556    1.3568    0.1962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8470   -2.2949    0.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8066   -2.5289   -1.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6428   -0.5864    1.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3991   -2.6468    1.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2897   -1.2858    1.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9894   -2.2761   -1.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0396   -0.7270   -2.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1880   -0.9781    0.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687    1.4414    0.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4110    1.2764   -1.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6754   -2.2953   -0.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2339    0.9405    1.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5935    0.0325   -0.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5965    3.0307   -0.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1303   -0.8290   -2.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6050    0.9898    1.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7105    2.6619    1.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1439    0.6175    0.2085 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
  7  9  1  0
  9 10  1  0
  9 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
  2 16  1  0
 16 17  1  0
 16 18  2  3
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
 10 33  1  0
 12 34  1  0
 12 35  1  0
 15 36  1  0
 17 37  1  0
 19 38  1  0
 19 39  1  0
 22 40  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid	ChEBI
(Cys-gly)2	ChEBI
Cys(cys-gly)-gly	ChEBI
Cys-gly dimer	ChEBI
Cys-gly, oxidised	ChEBI
Cys-gly, oxidized	ChEBI
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetate	Generator
Cys-gly disulphide	Generator

Chemical Formula

C₁₀H₁₈N₄O₆S₂

Average Molecular Weight

354.4

Monoisotopic Molecular Weight

354.066776664

IUPAC Name

2-{[2-amino-3-({2-amino-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}disulfanyl)-1-hydroxypropylidene]amino}acetic acid

Traditional Name

[(2-amino-3-{[2-amino-2-(carboxymethyl-C-hydroxycarbonimidoyl)ethyl]disulfanyl}-1-hydroxypropylidene)amino]acetic acid

CAS Registry Number

Not Available

SMILES

NC(CSSCC(N)C(O)=NCC(O)=O)C(O)=NCC(O)=O

InChI Identifier

InChI=1S/C10H18N4O6S2/c11-5(9(19)13-1-7(15)16)3-21-22-4-6(12)10(20)14-2-8(17)18/h5-6H,1-4,11-12H2,(H,13,19)(H,14,20)(H,15,16)(H,17,18)

InChI Key

KDJVKDYFFTWHBO-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Cysteine or derivatives
Alpha-amino acid or derivatives
Dicarboxylic acid or derivatives
Amino acid or derivatives
Carboxamide group
Amino acid
Organic disulfide
Secondary carboxylic acid amide
Dialkyldisulfide
Carboxylic acid
Sulfenyl compound
Organonitrogen compound
Amine
Hydrocarbon derivative
Organic oxygen compound
Primary aliphatic amine
Organic oxide
Organic nitrogen compound
Organooxygen compound
Organosulfur compound
Primary amine
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

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	-3.8	ALOGPS
logP	-6.9	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	2.68	ChemAxon
pKa (Strongest Basic)	9.41	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	191.82 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	81.52 m³·mol⁻¹	ChemAxon
Polarizability	33.68 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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]+	178.514	30932474
DeepCCS	[M-H]-	176.157	30932474
DeepCCS	[M-2H]-	209.042	30932474
DeepCCS	[M+Na]+	184.608	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid	NC(CSSCC(N)C(O)=NCC(O)=O)C(O)=NCC(O)=O	4109.9	Standard polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid	NC(CSSCC(N)C(O)=NCC(O)=O)C(O)=NCC(O)=O	2793.8	Standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid	NC(CSSCC(N)C(O)=NCC(O)=O)C(O)=NCC(O)=O	3591.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,1TMS,isomer #1	C[Si](C)(C)OC(=NCC(=O)O)C(N)CSSCC(N)C(O)=NCC(=O)O	3223.2	Semi standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,1TMS,isomer #1	C[Si](C)(C)OC(=NCC(=O)O)C(N)CSSCC(N)C(O)=NCC(=O)O	2767.5	Standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,1TMS,isomer #1	C[Si](C)(C)OC(=NCC(=O)O)C(N)CSSCC(N)C(O)=NCC(=O)O	6994.2	Standard polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)C(N)CSSCC(N)C(O)=NCC(=O)O	3158.5	Semi standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)C(N)CSSCC(N)C(O)=NCC(=O)O	2802.4	Standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)C(N)CSSCC(N)C(O)=NCC(=O)O	6580.7	Standard polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,2TMS,isomer #3	C[Si](C)(C)OC(=O)CN=C(O)C(N)CSSCC(N)C(=NCC(=O)O)O[Si](C)(C)C	3167.9	Semi standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,2TMS,isomer #3	C[Si](C)(C)OC(=O)CN=C(O)C(N)CSSCC(N)C(=NCC(=O)O)O[Si](C)(C)C	2818.1	Standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,2TMS,isomer #3	C[Si](C)(C)OC(=O)CN=C(O)C(N)CSSCC(N)C(=NCC(=O)O)O[Si](C)(C)C	6574.4	Standard polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,2TMS,isomer #5	C[Si](C)(C)NC(CSSCC(N)C(=NCC(=O)O)O[Si](C)(C)C)C(O)=NCC(=O)O	3235.3	Semi standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,2TMS,isomer #5	C[Si](C)(C)NC(CSSCC(N)C(=NCC(=O)O)O[Si](C)(C)C)C(O)=NCC(=O)O	2848.6	Standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,2TMS,isomer #5	C[Si](C)(C)NC(CSSCC(N)C(=NCC(=O)O)O[Si](C)(C)C)C(O)=NCC(=O)O	6206.8	Standard polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,2TMS,isomer #6	C[Si](C)(C)OC(=O)CN=C(O)C(N)CSSCC(N)C(O)=NCC(=O)O[Si](C)(C)C	3157.4	Semi standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,2TMS,isomer #6	C[Si](C)(C)OC(=O)CN=C(O)C(N)CSSCC(N)C(O)=NCC(=O)O[Si](C)(C)C	2839.9	Standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,2TMS,isomer #6	C[Si](C)(C)OC(=O)CN=C(O)C(N)CSSCC(N)C(O)=NCC(=O)O[Si](C)(C)C	6601.3	Standard polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,2TMS,isomer #7	C[Si](C)(C)NC(CSSCC(N)C(O)=NCC(=O)O)C(O)=NCC(=O)O[Si](C)(C)C	3230.3	Semi standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,2TMS,isomer #7	C[Si](C)(C)NC(CSSCC(N)C(O)=NCC(=O)O)C(O)=NCC(=O)O[Si](C)(C)C	2857.6	Standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,2TMS,isomer #7	C[Si](C)(C)NC(CSSCC(N)C(O)=NCC(=O)O)C(O)=NCC(=O)O[Si](C)(C)C	6229.2	Standard polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)C(N)CSSCC(N)C(=NCC(=O)O)O[Si](C)(C)C	3146.2	Semi standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)C(N)CSSCC(N)C(=NCC(=O)O)O[Si](C)(C)C	2821.2	Standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)C(N)CSSCC(N)C(=NCC(=O)O)O[Si](C)(C)C	6220.4	Standard polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,3TMS,isomer #11	C[Si](C)(C)NC(CSSCC(N)C(O)=NCC(=O)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C	3174.5	Semi standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,3TMS,isomer #11	C[Si](C)(C)NC(CSSCC(N)C(O)=NCC(=O)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C	2901.3	Standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,3TMS,isomer #11	C[Si](C)(C)NC(CSSCC(N)C(O)=NCC(=O)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C	5884.4	Standard polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,3TMS,isomer #15	C[Si](C)(C)NC(CSSCC(C(O)=NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(O)=NCC(=O)O	3440.2	Semi standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,3TMS,isomer #15	C[Si](C)(C)NC(CSSCC(C(O)=NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(O)=NCC(=O)O	2998.8	Standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,3TMS,isomer #15	C[Si](C)(C)NC(CSSCC(C(O)=NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(O)=NCC(=O)O	5516.0	Standard polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)CN=C(O)C(N)CSSCC(N)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3116.3	Semi standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)CN=C(O)C(N)CSSCC(N)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2860.7	Standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)CN=C(O)C(N)CSSCC(N)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	6276.4	Standard polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,3TMS,isomer #4	C[Si](C)(C)NC(CSSCC(N)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)=NCC(=O)O	3184.2	Semi standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,3TMS,isomer #4	C[Si](C)(C)NC(CSSCC(N)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)=NCC(=O)O	2878.1	Standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,3TMS,isomer #4	C[Si](C)(C)NC(CSSCC(N)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)=NCC(=O)O	5842.2	Standard polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,3TMS,isomer #5	C[Si](C)(C)NC(CSSCC(N)C(=NCC(=O)O)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C	3195.8	Semi standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,3TMS,isomer #5	C[Si](C)(C)NC(CSSCC(N)C(=NCC(=O)O)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C	2834.8	Standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,3TMS,isomer #5	C[Si](C)(C)NC(CSSCC(N)C(=NCC(=O)O)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C	5754.0	Standard polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,3TMS,isomer #6	C[Si](C)(C)NC(CSSCC(N)C(=NCC(=O)O)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C	3198.0	Semi standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,3TMS,isomer #6	C[Si](C)(C)NC(CSSCC(N)C(=NCC(=O)O)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C	2893.7	Standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,3TMS,isomer #6	C[Si](C)(C)NC(CSSCC(N)C(=NCC(=O)O)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C	5786.6	Standard polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,3TMS,isomer #7	C[Si](C)(C)NC(CSSCC(N)C(O)=NCC(=O)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C	3157.1	Semi standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,3TMS,isomer #7	C[Si](C)(C)NC(CSSCC(N)C(O)=NCC(=O)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C	2865.6	Standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,3TMS,isomer #7	C[Si](C)(C)NC(CSSCC(N)C(O)=NCC(=O)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C	5852.5	Standard polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,3TMS,isomer #8	C[Si](C)(C)NC(CSSCC(N[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)C(O)=NCC(=O)O	3260.4	Semi standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,3TMS,isomer #8	C[Si](C)(C)NC(CSSCC(N[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)C(O)=NCC(=O)O	2877.7	Standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,3TMS,isomer #8	C[Si](C)(C)NC(CSSCC(N[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)C(O)=NCC(=O)O	5450.4	Standard polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,3TMS,isomer #9	C[Si](C)(C)OC(=NCC(=O)O)C(CSSCC(N)C(O)=NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3330.5	Semi standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,3TMS,isomer #9	C[Si](C)(C)OC(=NCC(=O)O)C(CSSCC(N)C(O)=NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2929.9	Standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,3TMS,isomer #9	C[Si](C)(C)OC(=NCC(=O)O)C(CSSCC(N)C(O)=NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	5886.4	Standard polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,4TMS,isomer #12	C[Si](C)(C)OC(=O)CN=C(O)C(CSSCC(N)C(=NCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3309.5	Semi standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,4TMS,isomer #12	C[Si](C)(C)OC(=O)CN=C(O)C(CSSCC(N)C(=NCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3016.0	Standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,4TMS,isomer #12	C[Si](C)(C)OC(=O)CN=C(O)C(CSSCC(N)C(=NCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	5498.3	Standard polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,4TMS,isomer #13	C[Si](C)(C)OC(=O)CN=C(O)C(N)CSSCC(C(=NCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3285.3	Semi standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,4TMS,isomer #13	C[Si](C)(C)OC(=O)CN=C(O)C(N)CSSCC(C(=NCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2991.3	Standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,4TMS,isomer #13	C[Si](C)(C)OC(=O)CN=C(O)C(N)CSSCC(C(=NCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	5584.5	Standard polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,4TMS,isomer #19	C[Si](C)(C)NC(CSSCC(C(O)=NCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(O)=NCC(=O)O	3364.4	Semi standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,4TMS,isomer #19	C[Si](C)(C)NC(CSSCC(C(O)=NCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(O)=NCC(=O)O	3036.2	Standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,4TMS,isomer #19	C[Si](C)(C)NC(CSSCC(C(O)=NCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(O)=NCC(=O)O	5097.0	Standard polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,4TMS,isomer #4	C[Si](C)(C)NC(CSSCC(N)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C	3134.3	Semi standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,4TMS,isomer #4	C[Si](C)(C)NC(CSSCC(N)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C	2931.1	Standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,4TMS,isomer #4	C[Si](C)(C)NC(CSSCC(N)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C	5543.7	Standard polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,4TMS,isomer #5	C[Si](C)(C)NC(CSSCC(N)C(O)=NCC(=O)O[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3108.8	Semi standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,4TMS,isomer #5	C[Si](C)(C)NC(CSSCC(N)C(O)=NCC(=O)O[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2915.9	Standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,4TMS,isomer #5	C[Si](C)(C)NC(CSSCC(N)C(O)=NCC(=O)O[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	5550.6	Standard polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,4TMS,isomer #6	C[Si](C)(C)NC(CSSCC(N[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)=NCC(=O)O	3198.2	Semi standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,4TMS,isomer #6	C[Si](C)(C)NC(CSSCC(N[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)=NCC(=O)O	2907.2	Standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,4TMS,isomer #6	C[Si](C)(C)NC(CSSCC(N[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)=NCC(=O)O	4989.5	Standard polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,4TMS,isomer #7	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)C(CSSCC(N)C(O)=NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3268.8	Semi standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,4TMS,isomer #7	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)C(CSSCC(N)C(O)=NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2981.1	Standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,4TMS,isomer #7	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)C(CSSCC(N)C(O)=NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	5512.1	Standard polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,5TMS,isomer #1	C[Si](C)(C)NC(CSSCC(N)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3067.8	Semi standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,5TMS,isomer #1	C[Si](C)(C)NC(CSSCC(N)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2916.2	Standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,5TMS,isomer #1	C[Si](C)(C)NC(CSSCC(N)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	5255.7	Standard polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,5TMS,isomer #10	C[Si](C)(C)NC(CSSCC(C(=NCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C	3298.3	Semi standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,5TMS,isomer #10	C[Si](C)(C)NC(CSSCC(C(=NCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C	2962.5	Standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,5TMS,isomer #10	C[Si](C)(C)NC(CSSCC(C(=NCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C	4615.0	Standard polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,5TMS,isomer #11	C[Si](C)(C)NC(CSSCC(C(O)=NCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C	3295.6	Semi standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,5TMS,isomer #11	C[Si](C)(C)NC(CSSCC(C(O)=NCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C	3028.0	Standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,5TMS,isomer #11	C[Si](C)(C)NC(CSSCC(C(O)=NCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C	4684.7	Standard polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,5TMS,isomer #12	C[Si](C)(C)NC(CSSCC(C(=NCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C	3298.1	Semi standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,5TMS,isomer #12	C[Si](C)(C)NC(CSSCC(C(=NCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C	3018.9	Standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,5TMS,isomer #12	C[Si](C)(C)NC(CSSCC(C(=NCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C	4713.5	Standard polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,5TMS,isomer #13	C[Si](C)(C)OC(=NCC(=O)O)C(CSSCC(C(O)=NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3489.9	Semi standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,5TMS,isomer #13	C[Si](C)(C)OC(=NCC(=O)O)C(CSSCC(C(O)=NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3097.2	Standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,5TMS,isomer #13	C[Si](C)(C)OC(=NCC(=O)O)C(CSSCC(C(O)=NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4750.4	Standard polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,5TMS,isomer #14	C[Si](C)(C)NC(CSSCC(C(O)=NCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C	3308.3	Semi standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,5TMS,isomer #14	C[Si](C)(C)NC(CSSCC(C(O)=NCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C	3060.5	Standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,5TMS,isomer #14	C[Si](C)(C)NC(CSSCC(C(O)=NCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C	4777.8	Standard polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,5TMS,isomer #15	C[Si](C)(C)OC(=O)CN=C(O)C(CSSCC(C(O)=NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3504.7	Semi standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,5TMS,isomer #15	C[Si](C)(C)OC(=O)CN=C(O)C(CSSCC(C(O)=NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3161.0	Standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,5TMS,isomer #15	C[Si](C)(C)OC(=O)CN=C(O)C(CSSCC(C(O)=NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4809.3	Standard polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,5TMS,isomer #2	C[Si](C)(C)NC(CSSCC(N[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C	3155.2	Semi standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,5TMS,isomer #2	C[Si](C)(C)NC(CSSCC(N[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C	2894.9	Standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,5TMS,isomer #2	C[Si](C)(C)NC(CSSCC(N[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C	4500.2	Standard polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,5TMS,isomer #3	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)C(CSSCC(N)C(=NCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3217.1	Semi standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,5TMS,isomer #3	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)C(CSSCC(N)C(=NCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2983.6	Standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,5TMS,isomer #3	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)C(CSSCC(N)C(=NCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	5169.8	Standard polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,5TMS,isomer #4	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)C(N)CSSCC(C(=NCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3220.2	Semi standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,5TMS,isomer #4	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)C(N)CSSCC(C(=NCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2982.9	Standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,5TMS,isomer #4	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)C(N)CSSCC(C(=NCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	5267.8	Standard polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,5TMS,isomer #5	C[Si](C)(C)NC(CSSCC(N[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C	3150.3	Semi standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,5TMS,isomer #5	C[Si](C)(C)NC(CSSCC(N[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C	2954.2	Standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,5TMS,isomer #5	C[Si](C)(C)NC(CSSCC(N[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C	4608.3	Standard polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,5TMS,isomer #6	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)C(N)CSSCC(C(O)=NCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3214.7	Semi standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,5TMS,isomer #6	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)C(N)CSSCC(C(O)=NCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3055.0	Standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,5TMS,isomer #6	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)C(N)CSSCC(C(O)=NCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	5312.0	Standard polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,5TMS,isomer #7	C[Si](C)(C)OC(=O)CN=C(O)C(N)CSSCC(C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3199.4	Semi standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,5TMS,isomer #7	C[Si](C)(C)OC(=O)CN=C(O)C(N)CSSCC(C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3039.8	Standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,5TMS,isomer #7	C[Si](C)(C)OC(=O)CN=C(O)C(N)CSSCC(C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	5303.3	Standard polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,5TMS,isomer #8	C[Si](C)(C)NC(CSSCC(C(O)=NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3277.1	Semi standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,5TMS,isomer #8	C[Si](C)(C)NC(CSSCC(C(O)=NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3021.3	Standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,5TMS,isomer #8	C[Si](C)(C)NC(CSSCC(C(O)=NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4637.7	Standard polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,5TMS,isomer #9	C[Si](C)(C)NC(CSSCC(C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(O)=NCC(=O)O	3277.7	Semi standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,5TMS,isomer #9	C[Si](C)(C)NC(CSSCC(C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(O)=NCC(=O)O	3012.2	Standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,5TMS,isomer #9	C[Si](C)(C)NC(CSSCC(C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(O)=NCC(=O)O	4632.7	Standard polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,6TMS,isomer #1	C[Si](C)(C)NC(CSSCC(N[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3105.3	Semi standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,6TMS,isomer #1	C[Si](C)(C)NC(CSSCC(N[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2941.6	Standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,6TMS,isomer #1	C[Si](C)(C)NC(CSSCC(N[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4055.2	Standard polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,6TMS,isomer #10	C[Si](C)(C)OC(=O)CN=C(O)C(CSSCC(C(O)=NCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3463.0	Semi standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,6TMS,isomer #10	C[Si](C)(C)OC(=O)CN=C(O)C(CSSCC(C(O)=NCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3186.3	Standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,6TMS,isomer #10	C[Si](C)(C)OC(=O)CN=C(O)C(CSSCC(C(O)=NCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4497.5	Standard polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,6TMS,isomer #2	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)C(N)CSSCC(C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3149.3	Semi standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,6TMS,isomer #2	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)C(N)CSSCC(C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3027.0	Standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,6TMS,isomer #2	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)C(N)CSSCC(C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	5001.9	Standard polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,6TMS,isomer #3	C[Si](C)(C)NC(CSSCC(C(=NCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3224.5	Semi standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,6TMS,isomer #3	C[Si](C)(C)NC(CSSCC(C(=NCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3004.0	Standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,6TMS,isomer #3	C[Si](C)(C)NC(CSSCC(C(=NCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4202.5	Standard polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,6TMS,isomer #4	C[Si](C)(C)NC(CSSCC(C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C	3227.0	Semi standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,6TMS,isomer #4	C[Si](C)(C)NC(CSSCC(C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C	3003.3	Standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,6TMS,isomer #4	C[Si](C)(C)NC(CSSCC(C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C	4183.2	Standard polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,6TMS,isomer #5	C[Si](C)(C)NC(CSSCC(C(O)=NCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3204.4	Semi standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,6TMS,isomer #5	C[Si](C)(C)NC(CSSCC(C(O)=NCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3068.1	Standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,6TMS,isomer #5	C[Si](C)(C)NC(CSSCC(C(O)=NCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4300.6	Standard polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,6TMS,isomer #6	C[Si](C)(C)NC(CSSCC(C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C	3205.0	Semi standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,6TMS,isomer #6	C[Si](C)(C)NC(CSSCC(C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C	3061.8	Standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,6TMS,isomer #6	C[Si](C)(C)NC(CSSCC(C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C	4310.5	Standard polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,6TMS,isomer #7	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)C(CSSCC(C(O)=NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3432.2	Semi standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,6TMS,isomer #7	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)C(CSSCC(C(O)=NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3128.0	Standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,6TMS,isomer #7	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)C(CSSCC(C(O)=NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4360.5	Standard polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,6TMS,isomer #8	C[Si](C)(C)OC(=NCC(=O)O)C(CSSCC(C(=NCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3443.3	Semi standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,6TMS,isomer #8	C[Si](C)(C)OC(=NCC(=O)O)C(CSSCC(C(=NCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3063.9	Standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,6TMS,isomer #8	C[Si](C)(C)OC(=NCC(=O)O)C(CSSCC(C(=NCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4344.3	Standard polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,6TMS,isomer #9	C[Si](C)(C)OC(=O)CN=C(O)C(CSSCC(C(=NCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3448.6	Semi standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,6TMS,isomer #9	C[Si](C)(C)OC(=O)CN=C(O)C(CSSCC(C(=NCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3133.7	Standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,6TMS,isomer #9	C[Si](C)(C)OC(=O)CN=C(O)C(CSSCC(C(=NCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4424.3	Standard polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,7TMS,isomer #1	C[Si](C)(C)NC(CSSCC(C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3192.3	Semi standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,7TMS,isomer #1	C[Si](C)(C)NC(CSSCC(C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3058.6	Standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,7TMS,isomer #1	C[Si](C)(C)NC(CSSCC(C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3775.0	Standard polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,7TMS,isomer #2	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)C(CSSCC(C(=NCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3391.1	Semi standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,7TMS,isomer #2	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)C(CSSCC(C(=NCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3110.8	Standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,7TMS,isomer #2	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)C(CSSCC(C(=NCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3933.9	Standard polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,7TMS,isomer #3	C[Si](C)(C)OC(=O)CN=C(O)C(CSSCC(C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3393.2	Semi standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,7TMS,isomer #3	C[Si](C)(C)OC(=O)CN=C(O)C(CSSCC(C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3176.5	Standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,7TMS,isomer #3	C[Si](C)(C)OC(=O)CN=C(O)C(CSSCC(C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4044.0	Standard polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CSSCC(N)C(O)=NCC(=O)O)C(O)=NCC(=O)O	3534.3	Semi standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CSSCC(N)C(O)=NCC(=O)O)C(O)=NCC(=O)O	2999.5	Standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CSSCC(N)C(O)=NCC(=O)O)C(O)=NCC(=O)O	6501.5	Standard polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CSSCC(N)C(O)=NCC(=O)O)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C	3655.2	Semi standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CSSCC(N)C(O)=NCC(=O)O)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C	3230.5	Standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CSSCC(N)C(O)=NCC(=O)O)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C	5953.7	Standard polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=NCC(=O)O)C(N)CSSCC(C(O)=NCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3919.8	Semi standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=NCC(=O)O)C(N)CSSCC(C(O)=NCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3400.9	Standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=NCC(=O)O)C(N)CSSCC(C(O)=NCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5557.0	Standard polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)C(CSSCC(N)C(O)=NCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3940.2	Semi standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)C(CSSCC(N)C(O)=NCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3498.8	Standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)C(CSSCC(N)C(O)=NCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5617.2	Standard polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)C(N)CSSCC(C(O)=NCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3943.7	Semi standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)C(N)CSSCC(C(O)=NCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3499.8	Standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)C(N)CSSCC(C(O)=NCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5672.0	Standard polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CSSCC(N)C(O)=NCC(=O)O)C(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3760.1	Semi standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CSSCC(N)C(O)=NCC(=O)O)C(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3322.9	Standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CSSCC(N)C(O)=NCC(=O)O)C(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	5540.8	Standard polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CSSCC(N)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C	3772.8	Semi standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CSSCC(N)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C	3257.7	Standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CSSCC(N)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C	5476.0	Standard polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CSSCC(N)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C	3801.6	Semi standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CSSCC(N)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C	3358.8	Standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CSSCC(N)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C	5544.7	Standard polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)NC(CSSCC(N[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C	3993.2	Semi standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)NC(CSSCC(N[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C	3589.6	Standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)NC(CSSCC(N[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C	4966.8	Standard polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)NC(CSSCC(C(O)=NCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C	4137.7	Semi standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)NC(CSSCC(C(O)=NCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C	3640.0	Standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)NC(CSSCC(C(O)=NCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C	4990.6	Standard polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CSSCC(N)C(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C	3914.4	Semi standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CSSCC(N)C(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C	3534.9	Standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CSSCC(N)C(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C	5344.7	Standard polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CSSCC(N)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C)C(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3885.7	Semi standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CSSCC(N)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C)C(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3515.8	Standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CSSCC(N)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C)C(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	5330.2	Standard polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C(C)(C)C)C(CSSCC(N)C(O)=NCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4064.7	Semi standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C(C)(C)C)C(CSSCC(N)C(O)=NCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3561.4	Standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C(C)(C)C)C(CSSCC(N)C(O)=NCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5277.2	Standard polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C(C)(C)C)C(N)CSSCC(C(O)=NCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4095.1	Semi standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C(C)(C)C)C(N)CSSCC(C(O)=NCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3566.2	Standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C(C)(C)C)C(N)CSSCC(C(O)=NCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5348.5	Standard polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CSSCC(N[Si](C)(C)C(C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C	3939.9	Semi standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CSSCC(N[Si](C)(C)C(C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C	3366.8	Standard non polar	33892256
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CSSCC(N[Si](C)(C)C(C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C	4770.1	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-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0596-9340000000-170dc5327d838ef5a408	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic 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-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic 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-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic 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-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic 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-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic 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-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic 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-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic 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-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic 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-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid GC-MS (TMS_3_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid GC-MS (TMS_3_12) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid GC-MS (TMS_3_13) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid GC-MS (TMS_3_14) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid GC-MS (TMS_4_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid GC-MS (TMS_4_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid GC-MS (TMS_4_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid GC-MS (TMS_4_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid GC-MS (TMS_4_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid GC-MS (TMS_4_11) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid GC-MS (TMS_4_14) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid GC-MS (TMS_4_15) - 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-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid 10V, Positive-QTOF	splash10-0a4i-0009000000-cc7d6f3461ac6f6e60c6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid 20V, Positive-QTOF	splash10-0a4r-0977000000-42a5710cfc65f39f4ba2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid 40V, Positive-QTOF	splash10-004i-8900000000-f74e0cdf7cf6fefbb9a8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid 10V, Negative-QTOF	splash10-0ufr-0609000000-62775b27c7e3f83b61d6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid 20V, Negative-QTOF	splash10-0a6r-2900000000-a5e6b4df1788668dfa50	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid 40V, Negative-QTOF	splash10-05i4-9600000000-2dfbeaaec0117a57419f	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

295316

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

133040

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

Kong SW, Hernandez-Ferrer C: Assessment of coverage for endogenous metabolites and exogenous chemical compounds using an untargeted metabolomics platform. Pac Symp Biocomput. 2020;25:587-598. [PubMed:31797630 ]

Showing metabocard for ((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid (HMDB0242125)

MOL for HMDB0242125 (((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid)

3D MOL for HMDB0242125 (((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid)

3D SDF for HMDB0242125 (((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid)

3D-SDF for HMDB0242125 (((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid)

PDB for HMDB0242125 (((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid)

3D PDB for HMDB0242125 (((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid)

SMILES for HMDB0242125 (((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid)

INCHI for HMDB0242125 (((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid)

Structure for HMDB0242125 (((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid)

3D Structure for HMDB0242125 (((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra