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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-23 04:47:38 UTC

Update Date

2022-03-07 03:17:57 UTC

HMDB ID

HMDB0062624

Secondary Accession Numbers

HMDB62624

Metabolite Identification

Common Name

(R)-S-lactoylglutathionate(1-)

Description

2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(2-hydroxypropanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(2-hydroxypropanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid is a very strong basic compound (based on its pKa).

Structure

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

HMDB0062624
     RDKit          3D
(R)-S-lactoylglutathionate(1-)
 46 45  0  0  0  0  0  0  0  0999 V2000
   -4.6396   -2.8097   -0.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8887   -1.7251   -1.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5313   -1.9130   -1.1382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3198   -0.4303   -0.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5263   -0.1211   -0.8173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1695    0.7146   -0.0115 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4699    0.1043    0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6265    1.1868    0.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7467    0.8664    0.7636 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2922   -0.0898    1.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5140   -1.0216    2.0963 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7632   -0.2273    1.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2010   -1.5416    0.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7154   -1.6341    0.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3286   -0.5914   -0.0271 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1461   -2.9451    0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9313   -3.0121   -0.7933 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6946   -4.1194    0.7392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7491    2.4603   -0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0760    3.6088    0.2447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4878    2.4812   -1.1685 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6150    3.6977   -1.9391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2401    4.7780   -1.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4215    5.9055   -1.6403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5950    4.5083    0.1845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0834   -3.1615    0.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7867   -3.6642   -1.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5990   -2.3971   -0.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1212   -1.8217   -2.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3551   -2.7770   -0.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1608   -0.0531   -1.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3764   -0.8543    0.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0469    1.3858    1.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8324   -1.9806    2.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1850   -0.2288    2.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1763    0.6114    0.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8261   -1.5965   -0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7912   -2.3662    1.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0920   -1.5565    1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8998   -0.3998   -0.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4806    0.2909    0.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5395   -4.1380    1.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2727    3.7962    1.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2950    3.4590   -2.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6325    4.0838   -2.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6153    5.2379    0.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 16 18  1  0
  8 19  1  0
 19 20  1  0
 19 21  2  3
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 18 42  1  0
 20 43  1  0
 22 44  1  0
 22 45  1  0
 25 46  1  0
M  END


  Mrv1652305171802372D          

 25 24  0  0  0  0            999 V2000
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3342    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    0.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -1.8711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  8 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  4  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 25 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062624

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(O)C(=O)SCC(N=C(O)CCC(N)C(O)=O)C(O)=NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H21N3O8S/c1-6(17)13(24)25-5-8(11(21)15-4-10(19)20)16-9(18)3-2-7(14)12(22)23/h6-8,17H,2-5,14H2,1H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23)

> <INCHI_KEY>
VDYDCVUWILIYQF-UHFFFAOYSA-N

> <FORMULA>
C13H21N3O8S

> <MOLECULAR_WEIGHT>
379.38

> <EXACT_MASS>
379.104935822

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
36.755318825835175

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(2-hydroxypropanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid

> <ALOGPS_LOGP>
-2.86

> <JCHEM_LOGP>
-3.849136514587837

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.1439246487138837

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8363203492037052

> <JCHEM_PKA_STRONGEST_BASIC>
9.536046530681643

> <JCHEM_POLAR_SURFACE_AREA>
203.09999999999997

> <JCHEM_REFRACTIVITY>
85.8222

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-4-{[1-(carboxymethyl-C-hydroxycarbonimidoyl)-2-[(2-hydroxypropanoyl)sulfanyl]ethyl]-C-hydroxycarbonimidoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062624
     RDKit          3D
(R)-S-lactoylglutathionate(1-)
 46 45  0  0  0  0  0  0  0  0999 V2000
   -4.6396   -2.8097   -0.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8887   -1.7251   -1.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5313   -1.9130   -1.1382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3198   -0.4303   -0.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5263   -0.1211   -0.8173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1695    0.7146   -0.0115 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4699    0.1043    0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6265    1.1868    0.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7467    0.8664    0.7636 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2922   -0.0898    1.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5140   -1.0216    2.0963 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7632   -0.2273    1.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2010   -1.5416    0.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7154   -1.6341    0.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3286   -0.5914   -0.0271 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1461   -2.9451    0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9313   -3.0121   -0.7933 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6946   -4.1194    0.7392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7491    2.4603   -0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0760    3.6088    0.2447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4878    2.4812   -1.1685 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6150    3.6977   -1.9391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2401    4.7780   -1.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4215    5.9055   -1.6403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5950    4.5083    0.1845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0834   -3.1615    0.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7867   -3.6642   -1.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5990   -2.3971   -0.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1212   -1.8217   -2.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3551   -2.7770   -0.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1608   -0.0531   -1.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3764   -0.8543    0.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0469    1.3858    1.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8324   -1.9806    2.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1850   -0.2288    2.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1763    0.6114    0.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8261   -1.5965   -0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7912   -2.3662    1.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0920   -1.5565    1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8998   -0.3998   -0.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4806    0.2909    0.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5395   -4.1380    1.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2727    3.7962    1.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2950    3.4590   -2.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6325    4.0838   -2.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6153    5.2379    0.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 16 18  1  0
  8 19  1  0
 19 20  1  0
 19 21  2  3
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 18 42  1  0
 20 43  1  0
 22 44  1  0
 22 45  1  0
 25 46  1  0
M  END

HEADER    PROTEIN                                 17-MAY-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-MAY-18         0                                  
HETATM    1  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.620   1.127   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.954   4.977   0.000  0.00  0.00           O+0
HETATM    6  S   UNK     0       7.287   2.667   0.000  0.00  0.00           S+0
HETATM    7  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      11.288   3.437   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      12.622   2.667   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.956   3.437   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.289   2.667   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.623   3.437   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      16.623   4.977   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      17.957   2.667   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      19.290   3.437   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      17.957   1.127   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       9.955   1.127   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.621   0.357   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0      11.288   0.357   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      11.288  -1.183   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.622  -1.953   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      13.956  -1.183   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      12.622  -3.493   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      12.622   1.127   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    1    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   18                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   25                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18    8   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   10                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   48    0
END

COMPND    HMDB0062624
HETATM    1  C1  UNL     1      -4.640  -2.810  -0.517  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.889  -1.725  -1.280  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.531  -1.913  -1.138  1.00  0.00           O  
HETATM    4  C3  UNL     1      -4.320  -0.430  -0.750  1.00  0.00           C  
HETATM    5  O2  UNL     1      -5.526  -0.121  -0.817  1.00  0.00           O  
HETATM    6  S1  UNL     1      -3.170   0.715  -0.011  1.00  0.00           S  
HETATM    7  C4  UNL     1      -1.470   0.104   0.018  1.00  0.00           C  
HETATM    8  C5  UNL     1      -0.627   1.187   0.661  1.00  0.00           C  
HETATM    9  N1  UNL     1       0.747   0.866   0.764  1.00  0.00           N  
HETATM   10  C6  UNL     1       1.292  -0.090   1.380  1.00  0.00           C  
HETATM   11  O3  UNL     1       0.514  -1.022   2.096  1.00  0.00           O  
HETATM   12  C7  UNL     1       2.763  -0.227   1.347  1.00  0.00           C  
HETATM   13  C8  UNL     1       3.201  -1.542   0.742  1.00  0.00           C  
HETATM   14  C9  UNL     1       4.715  -1.634   0.730  1.00  0.00           C  
HETATM   15  N2  UNL     1       5.329  -0.591  -0.027  1.00  0.00           N  
HETATM   16  C10 UNL     1       5.146  -2.945   0.185  1.00  0.00           C  
HETATM   17  O4  UNL     1       5.931  -3.012  -0.793  1.00  0.00           O  
HETATM   18  O5  UNL     1       4.695  -4.119   0.739  1.00  0.00           O  
HETATM   19  C11 UNL     1      -0.749   2.460  -0.131  1.00  0.00           C  
HETATM   20  O6  UNL     1      -0.076   3.609   0.245  1.00  0.00           O  
HETATM   21  N3  UNL     1      -1.488   2.481  -1.168  1.00  0.00           N  
HETATM   22  C12 UNL     1      -1.615   3.698  -1.939  1.00  0.00           C  
HETATM   23  C13 UNL     1      -2.240   4.778  -1.114  1.00  0.00           C  
HETATM   24  O7  UNL     1      -2.421   5.905  -1.640  1.00  0.00           O  
HETATM   25  O8  UNL     1      -2.595   4.508   0.184  1.00  0.00           O  
HETATM   26  H1  UNL     1      -4.083  -3.162   0.367  1.00  0.00           H  
HETATM   27  H2  UNL     1      -4.787  -3.664  -1.222  1.00  0.00           H  
HETATM   28  H3  UNL     1      -5.599  -2.397  -0.206  1.00  0.00           H  
HETATM   29  H4  UNL     1      -4.121  -1.822  -2.361  1.00  0.00           H  
HETATM   30  H5  UNL     1      -2.355  -2.777  -0.694  1.00  0.00           H  
HETATM   31  H6  UNL     1      -1.161  -0.053  -1.039  1.00  0.00           H  
HETATM   32  H7  UNL     1      -1.376  -0.854   0.549  1.00  0.00           H  
HETATM   33  H8  UNL     1      -1.047   1.386   1.661  1.00  0.00           H  
HETATM   34  H9  UNL     1       0.832  -1.981   2.149  1.00  0.00           H  
HETATM   35  H10 UNL     1       3.185  -0.229   2.396  1.00  0.00           H  
HETATM   36  H11 UNL     1       3.176   0.611   0.757  1.00  0.00           H  
HETATM   37  H12 UNL     1       2.826  -1.596  -0.299  1.00  0.00           H  
HETATM   38  H13 UNL     1       2.791  -2.366   1.326  1.00  0.00           H  
HETATM   39  H14 UNL     1       5.092  -1.556   1.789  1.00  0.00           H  
HETATM   40  H15 UNL     1       4.900  -0.400  -0.939  1.00  0.00           H  
HETATM   41  H16 UNL     1       5.481   0.291   0.519  1.00  0.00           H  
HETATM   42  H17 UNL     1       4.540  -4.138   1.737  1.00  0.00           H  
HETATM   43  H18 UNL     1       0.273   3.796   1.167  1.00  0.00           H  
HETATM   44  H19 UNL     1      -2.295   3.459  -2.805  1.00  0.00           H  
HETATM   45  H20 UNL     1      -0.633   4.084  -2.284  1.00  0.00           H  
HETATM   46  H21 UNL     1      -2.615   5.238   0.884  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    4   29
CONECT    3   30
CONECT    4    5    5    6
CONECT    6    7
CONECT    7    8   31   32
CONECT    8    9   19   33
CONECT    9   10   10
CONECT   10   11   12
CONECT   11   34
CONECT   12   13   35   36
CONECT   13   14   37   38
CONECT   14   15   16   39
CONECT   15   40   41
CONECT   16   17   17   18
CONECT   18   42
CONECT   19   20   21   21
CONECT   20   43
CONECT   21   22
CONECT   22   23   44   45
CONECT   23   24   24   25
CONECT   25   46
END

HMDB0062624
     RDKit          3D
(R)-S-lactoylglutathionate(1-)
 46 45  0  0  0  0  0  0  0  0999 V2000
   -4.6396   -2.8097   -0.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8887   -1.7251   -1.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5313   -1.9130   -1.1382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3198   -0.4303   -0.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5263   -0.1211   -0.8173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1695    0.7146   -0.0115 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4699    0.1043    0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6265    1.1868    0.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7467    0.8664    0.7636 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2922   -0.0898    1.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5140   -1.0216    2.0963 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7632   -0.2273    1.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2010   -1.5416    0.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7154   -1.6341    0.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3286   -0.5914   -0.0271 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1461   -2.9451    0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9313   -3.0121   -0.7933 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6946   -4.1194    0.7392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7491    2.4603   -0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0760    3.6088    0.2447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4878    2.4812   -1.1685 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6150    3.6977   -1.9391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2401    4.7780   -1.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4215    5.9055   -1.6403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5950    4.5083    0.1845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0834   -3.1615    0.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7867   -3.6642   -1.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5990   -2.3971   -0.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1212   -1.8217   -2.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3551   -2.7770   -0.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1608   -0.0531   -1.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3764   -0.8543    0.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0469    1.3858    1.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8324   -1.9806    2.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1850   -0.2288    2.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1763    0.6114    0.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8261   -1.5965   -0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7912   -2.3662    1.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0920   -1.5565    1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8998   -0.3998   -0.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4806    0.2909    0.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5395   -4.1380    1.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2727    3.7962    1.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2950    3.4590   -2.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6325    4.0838   -2.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6153    5.2379    0.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 16 18  1  0
  8 19  1  0
 19 20  1  0
 19 21  2  3
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 18 42  1  0
 20 43  1  0
 22 44  1  0
 22 45  1  0
 25 46  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-Amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(2-hydroxypropanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoate	Generator
2-Amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(2-hydroxypropanoyl)sulphanyl]ethyl}-C-hydroxycarbonimidoyl)butanoate	Generator
2-Amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(2-hydroxypropanoyl)sulphanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid	Generator
(R)-S-Lactoylglutathionic acid(1-)	Generator
(R)-S-Lactoylglutathionate anion	HMDB
(R)-S-Lactoylglutathione	HMDB
(R)-S-Lactoylglutathionic acid anion	HMDB

Chemical Formula

C₁₃H₂₁N₃O₈S

Average Molecular Weight

379.38

Monoisotopic Molecular Weight

379.104935822

IUPAC Name

2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(2-hydroxypropanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid

Traditional Name

2-amino-4-{[1-(carboxymethyl-C-hydroxycarbonimidoyl)-2-[(2-hydroxypropanoyl)sulfanyl]ethyl]-C-hydroxycarbonimidoyl}butanoic acid

CAS Registry Number

Not Available

SMILES

CC(O)C(=O)SCC(N=C(O)CCC(N)C(O)=O)C(O)=NCC(O)=O

InChI Identifier

InChI=1S/C13H21N3O8S/c1-6(17)13(24)25-5-8(11(21)15-4-10(19)20)16-9(18)3-2-7(14)12(22)23/h6-8,17H,2-5,14H2,1H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23)

InChI Key

VDYDCVUWILIYQF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Gamma-glutamyl alpha peptide
Glutamine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Cysteine or derivatives
Alpha-amino acid
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Dicarboxylic acid or derivatives
Fatty amide
Fatty acyl
Fatty acid
N-acyl-amine
Amino acid or derivatives
Carboxamide group
Amino acid
Carbothioic s-ester
Thiocarboxylic acid ester
Secondary alcohol
Secondary carboxylic acid amide
Thiocarboxylic acid or derivatives
Sulfenyl compound
Carboxylic acid
Amine
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Primary aliphatic amine
Carbonyl group
Alcohol
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Primary amine
Organic oxide
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	2.04 g/l	ALOGPS
LogP	-1.89	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-2.9	ALOGPS
logP	-3.8	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	1.84	ChemAxon
pKa (Strongest Basic)	9.54	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	203.1 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	85.82 m³·mol⁻¹	ChemAxon
Polarizability	36.76 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]+	181.474	30932474
DeepCCS	[M-H]-	179.116	30932474
DeepCCS	[M-2H]-	212.35	30932474
DeepCCS	[M+Na]+	187.577	30932474
AllCCS	[M+H]+	182.4	32859911
AllCCS	[M+H-H2O]+	180.1	32859911
AllCCS	[M+NH4]+	184.4	32859911
AllCCS	[M+Na]+	185.0	32859911
AllCCS	[M-H]-	180.3	32859911
AllCCS	[M+Na-2H]-	180.8	32859911
AllCCS	[M+HCOO]-	181.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(R)-S-lactoylglutathionate(1-)	CC(O)C(=O)SCC(N=C(O)CCC(N)C(O)=O)C(O)=NCC(O)=O	4399.2	Standard polar	33892256
(R)-S-lactoylglutathionate(1-)	CC(O)C(=O)SCC(N=C(O)CCC(N)C(O)=O)C(O)=NCC(O)=O	2701.7	Standard non polar	33892256
(R)-S-lactoylglutathionate(1-)	CC(O)C(=O)SCC(N=C(O)CCC(N)C(O)=O)C(O)=NCC(O)=O	3407.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(R)-S-lactoylglutathionate(1-),1TMS,isomer #1	CC(O[Si](C)(C)C)C(=O)SCC(N=C(O)CCC(N)C(=O)O)C(O)=NCC(=O)O	3301.8	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),1TMS,isomer #2	CC(O)C(=O)SCC(N=C(CCC(N)C(=O)O)O[Si](C)(C)C)C(O)=NCC(=O)O	3194.3	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),1TMS,isomer #3	CC(O)C(=O)SCC(N=C(O)CCC(N)C(=O)O[Si](C)(C)C)C(O)=NCC(=O)O	3228.5	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),1TMS,isomer #4	CC(O)C(=O)SCC(N=C(O)CCC(N)C(=O)O)C(=NCC(=O)O)O[Si](C)(C)C	3203.9	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),1TMS,isomer #5	CC(O)C(=O)SCC(N=C(O)CCC(N)C(=O)O)C(O)=NCC(=O)O[Si](C)(C)C	3257.1	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),1TMS,isomer #6	CC(O)C(=O)SCC(N=C(O)CCC(N[Si](C)(C)C)C(=O)O)C(O)=NCC(=O)O	3355.2	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),2TMS,isomer #1	CC(O[Si](C)(C)C)C(=O)SCC(N=C(CCC(N)C(=O)O)O[Si](C)(C)C)C(O)=NCC(=O)O	3132.6	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),2TMS,isomer #10	CC(O)C(=O)SCC(N=C(O)CCC(N)C(=O)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C	3121.6	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),2TMS,isomer #11	CC(O)C(=O)SCC(N=C(O)CCC(N)C(=O)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C	3147.7	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),2TMS,isomer #12	CC(O)C(=O)SCC(N=C(O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(O)=NCC(=O)O	3253.5	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),2TMS,isomer #13	CC(O)C(=O)SCC(N=C(O)CCC(N)C(=O)O)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3110.5	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),2TMS,isomer #14	CC(O)C(=O)SCC(N=C(O)CCC(N[Si](C)(C)C)C(=O)O)C(=NCC(=O)O)O[Si](C)(C)C	3249.8	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),2TMS,isomer #15	CC(O)C(=O)SCC(N=C(O)CCC(N[Si](C)(C)C)C(=O)O)C(O)=NCC(=O)O[Si](C)(C)C	3277.4	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),2TMS,isomer #16	CC(O)C(=O)SCC(N=C(O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(O)=NCC(=O)O	3444.5	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),2TMS,isomer #2	CC(O[Si](C)(C)C)C(=O)SCC(N=C(O)CCC(N)C(=O)O[Si](C)(C)C)C(O)=NCC(=O)O	3179.0	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),2TMS,isomer #3	CC(O[Si](C)(C)C)C(=O)SCC(N=C(O)CCC(N)C(=O)O)C(=NCC(=O)O)O[Si](C)(C)C	3167.2	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),2TMS,isomer #4	CC(O[Si](C)(C)C)C(=O)SCC(N=C(O)CCC(N)C(=O)O)C(O)=NCC(=O)O[Si](C)(C)C	3198.7	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),2TMS,isomer #5	CC(O[Si](C)(C)C)C(=O)SCC(N=C(O)CCC(N[Si](C)(C)C)C(=O)O)C(O)=NCC(=O)O	3313.9	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),2TMS,isomer #6	CC(O)C(=O)SCC(N=C(CCC(N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)=NCC(=O)O	3112.5	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),2TMS,isomer #7	CC(O)C(=O)SCC(N=C(CCC(N)C(=O)O)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C	3117.9	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),2TMS,isomer #8	CC(O)C(=O)SCC(N=C(CCC(N)C(=O)O)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C	3120.2	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),2TMS,isomer #9	CC(O)C(=O)SCC(N=C(CCC(N[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)C(O)=NCC(=O)O	3223.2	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),3TMS,isomer #1	CC(O[Si](C)(C)C)C(=O)SCC(N=C(CCC(N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)=NCC(=O)O	3089.7	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),3TMS,isomer #10	CC(O[Si](C)(C)C)C(=O)SCC(N=C(O)CCC(N[Si](C)(C)C)C(=O)O)C(O)=NCC(=O)O[Si](C)(C)C	3215.4	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),3TMS,isomer #11	CC(O[Si](C)(C)C)C(=O)SCC(N=C(O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(O)=NCC(=O)O	3412.0	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),3TMS,isomer #12	CC(O)C(=O)SCC(N=C(CCC(N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C	3049.7	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),3TMS,isomer #13	CC(O)C(=O)SCC(N=C(CCC(N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C	3058.9	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),3TMS,isomer #14	CC(O)C(=O)SCC(N=C(CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)=NCC(=O)O	3135.0	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),3TMS,isomer #15	CC(O)C(=O)SCC(N=C(CCC(N)C(=O)O)O[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3011.9	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),3TMS,isomer #16	CC(O)C(=O)SCC(N=C(CCC(N[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C	3134.5	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),3TMS,isomer #17	CC(O)C(=O)SCC(N=C(CCC(N[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C	3145.1	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),3TMS,isomer #18	CC(O)C(=O)SCC(N=C(CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C(O)=NCC(=O)O	3295.1	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),3TMS,isomer #19	CC(O)C(=O)SCC(N=C(O)CCC(N)C(=O)O[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3031.2	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),3TMS,isomer #2	CC(O[Si](C)(C)C)C(=O)SCC(N=C(CCC(N)C(=O)O)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C	3076.5	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),3TMS,isomer #20	CC(O)C(=O)SCC(N=C(O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C	3143.6	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),3TMS,isomer #21	CC(O)C(=O)SCC(N=C(O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C	3155.4	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),3TMS,isomer #22	CC(O)C(=O)SCC(N=C(O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(O)=NCC(=O)O	3338.8	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),3TMS,isomer #23	CC(O)C(=O)SCC(N=C(O)CCC(N[Si](C)(C)C)C(=O)O)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3141.5	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),3TMS,isomer #24	CC(O)C(=O)SCC(N=C(O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C	3321.9	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),3TMS,isomer #25	CC(O)C(=O)SCC(N=C(O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C	3336.8	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),3TMS,isomer #3	CC(O[Si](C)(C)C)C(=O)SCC(N=C(CCC(N)C(=O)O)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C	3075.8	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),3TMS,isomer #4	CC(O[Si](C)(C)C)C(=O)SCC(N=C(CCC(N[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)C(O)=NCC(=O)O	3168.8	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),3TMS,isomer #5	CC(O[Si](C)(C)C)C(=O)SCC(N=C(O)CCC(N)C(=O)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C	3075.8	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),3TMS,isomer #6	CC(O[Si](C)(C)C)C(=O)SCC(N=C(O)CCC(N)C(=O)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C	3104.7	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),3TMS,isomer #7	CC(O[Si](C)(C)C)C(=O)SCC(N=C(O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(O)=NCC(=O)O	3189.3	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),3TMS,isomer #8	CC(O[Si](C)(C)C)C(=O)SCC(N=C(O)CCC(N)C(=O)O)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3043.1	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),3TMS,isomer #9	CC(O[Si](C)(C)C)C(=O)SCC(N=C(O)CCC(N[Si](C)(C)C)C(=O)O)C(=NCC(=O)O)O[Si](C)(C)C	3200.5	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),4TMS,isomer #1	CC(O[Si](C)(C)C)C(=O)SCC(N=C(CCC(N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C	3006.4	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),4TMS,isomer #10	CC(O[Si](C)(C)C)C(=O)SCC(N=C(O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C	3100.3	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),4TMS,isomer #11	CC(O[Si](C)(C)C)C(=O)SCC(N=C(O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(O)=NCC(=O)O	3308.7	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),4TMS,isomer #12	CC(O[Si](C)(C)C)C(=O)SCC(N=C(O)CCC(N[Si](C)(C)C)C(=O)O)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3080.0	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),4TMS,isomer #13	CC(O[Si](C)(C)C)C(=O)SCC(N=C(O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C	3309.2	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),4TMS,isomer #14	CC(O[Si](C)(C)C)C(=O)SCC(N=C(O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C	3311.2	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),4TMS,isomer #15	CC(O)C(=O)SCC(N=C(CCC(N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2955.7	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),4TMS,isomer #16	CC(O)C(=O)SCC(N=C(CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C	3067.7	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),4TMS,isomer #17	CC(O)C(=O)SCC(N=C(CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C	3071.3	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),4TMS,isomer #18	CC(O)C(=O)SCC(N=C(CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C(O)=NCC(=O)O	3238.0	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),4TMS,isomer #19	CC(O)C(=O)SCC(N=C(CCC(N[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3039.5	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),4TMS,isomer #2	CC(O[Si](C)(C)C)C(=O)SCC(N=C(CCC(N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C	3018.7	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),4TMS,isomer #20	CC(O)C(=O)SCC(N=C(CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C	3254.7	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),4TMS,isomer #21	CC(O)C(=O)SCC(N=C(CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C	3248.5	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),4TMS,isomer #22	CC(O)C(=O)SCC(N=C(O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3046.9	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),4TMS,isomer #23	CC(O)C(=O)SCC(N=C(O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C	3242.1	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),4TMS,isomer #24	CC(O)C(=O)SCC(N=C(O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C	3259.5	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),4TMS,isomer #25	CC(O)C(=O)SCC(N=C(O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3234.3	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),4TMS,isomer #3	CC(O[Si](C)(C)C)C(=O)SCC(N=C(CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)=NCC(=O)O	3100.1	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),4TMS,isomer #4	CC(O[Si](C)(C)C)C(=O)SCC(N=C(CCC(N)C(=O)O)O[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2976.8	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),4TMS,isomer #5	CC(O[Si](C)(C)C)C(=O)SCC(N=C(CCC(N[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C	3107.2	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),4TMS,isomer #6	CC(O[Si](C)(C)C)C(=O)SCC(N=C(CCC(N[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C	3092.9	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),4TMS,isomer #7	CC(O[Si](C)(C)C)C(=O)SCC(N=C(CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C(O)=NCC(=O)O	3308.1	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),4TMS,isomer #8	CC(O[Si](C)(C)C)C(=O)SCC(N=C(O)CCC(N)C(=O)O[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2969.6	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),4TMS,isomer #9	CC(O[Si](C)(C)C)C(=O)SCC(N=C(O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C	3103.4	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),5TMS,isomer #1	CC(O[Si](C)(C)C)C(=O)SCC(N=C(CCC(N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2950.2	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),5TMS,isomer #10	CC(O[Si](C)(C)C)C(=O)SCC(N=C(O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C	3234.4	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),5TMS,isomer #11	CC(O[Si](C)(C)C)C(=O)SCC(N=C(O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3234.6	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),5TMS,isomer #12	CC(O)C(=O)SCC(N=C(CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3010.9	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),5TMS,isomer #13	CC(O)C(=O)SCC(N=C(CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C	3198.5	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),5TMS,isomer #14	CC(O)C(=O)SCC(N=C(CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C	3202.6	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),5TMS,isomer #15	CC(O)C(=O)SCC(N=C(CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3193.5	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),5TMS,isomer #16	CC(O)C(=O)SCC(N=C(O)CCC(C(=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	3174.3	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),5TMS,isomer #2	CC(O[Si](C)(C)C)C(=O)SCC(N=C(CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C	3049.5	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),5TMS,isomer #3	CC(O[Si](C)(C)C)C(=O)SCC(N=C(CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C	3045.4	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),5TMS,isomer #4	CC(O[Si](C)(C)C)C(=O)SCC(N=C(CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C(O)=NCC(=O)O	3250.1	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),5TMS,isomer #5	CC(O[Si](C)(C)C)C(=O)SCC(N=C(CCC(N[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3023.7	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),5TMS,isomer #6	CC(O[Si](C)(C)C)C(=O)SCC(N=C(CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C	3267.0	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),5TMS,isomer #7	CC(O[Si](C)(C)C)C(=O)SCC(N=C(CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C	3254.8	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),5TMS,isomer #8	CC(O[Si](C)(C)C)C(=O)SCC(N=C(O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3019.5	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),5TMS,isomer #9	CC(O[Si](C)(C)C)C(=O)SCC(N=C(O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C	3239.6	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),6TMS,isomer #1	CC(O[Si](C)(C)C)C(=O)SCC(N=C(CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3028.2	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),6TMS,isomer #1	CC(O[Si](C)(C)C)C(=O)SCC(N=C(CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2959.1	Standard non polar	33892256
(R)-S-lactoylglutathionate(1-),6TMS,isomer #1	CC(O[Si](C)(C)C)C(=O)SCC(N=C(CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3749.4	Standard polar	33892256
(R)-S-lactoylglutathionate(1-),6TMS,isomer #2	CC(O[Si](C)(C)C)C(=O)SCC(N=C(CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C	3208.3	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),6TMS,isomer #2	CC(O[Si](C)(C)C)C(=O)SCC(N=C(CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C	2992.1	Standard non polar	33892256
(R)-S-lactoylglutathionate(1-),6TMS,isomer #2	CC(O[Si](C)(C)C)C(=O)SCC(N=C(CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C	3972.0	Standard polar	33892256
(R)-S-lactoylglutathionate(1-),6TMS,isomer #3	CC(O[Si](C)(C)C)C(=O)SCC(N=C(CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C	3207.8	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),6TMS,isomer #3	CC(O[Si](C)(C)C)C(=O)SCC(N=C(CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C	3046.3	Standard non polar	33892256
(R)-S-lactoylglutathionate(1-),6TMS,isomer #3	CC(O[Si](C)(C)C)C(=O)SCC(N=C(CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C	4157.6	Standard polar	33892256
(R)-S-lactoylglutathionate(1-),6TMS,isomer #4	CC(O[Si](C)(C)C)C(=O)SCC(N=C(CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3199.4	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),6TMS,isomer #4	CC(O[Si](C)(C)C)C(=O)SCC(N=C(CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3038.0	Standard non polar	33892256
(R)-S-lactoylglutathionate(1-),6TMS,isomer #4	CC(O[Si](C)(C)C)C(=O)SCC(N=C(CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3933.3	Standard polar	33892256
(R)-S-lactoylglutathionate(1-),6TMS,isomer #5	CC(O[Si](C)(C)C)C(=O)SCC(N=C(O)CCC(C(=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	3176.0	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),6TMS,isomer #5	CC(O[Si](C)(C)C)C(=O)SCC(N=C(O)CCC(C(=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	3076.1	Standard non polar	33892256
(R)-S-lactoylglutathionate(1-),6TMS,isomer #5	CC(O[Si](C)(C)C)C(=O)SCC(N=C(O)CCC(C(=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	4029.0	Standard polar	33892256
(R)-S-lactoylglutathionate(1-),6TMS,isomer #6	CC(O)C(=O)SCC(N=C(CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3162.0	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),6TMS,isomer #6	CC(O)C(=O)SCC(N=C(CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3036.1	Standard non polar	33892256
(R)-S-lactoylglutathionate(1-),6TMS,isomer #6	CC(O)C(=O)SCC(N=C(CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3919.6	Standard polar	33892256
(R)-S-lactoylglutathionate(1-),7TMS,isomer #1	CC(O[Si](C)(C)C)C(=O)SCC(N=C(CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3180.8	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),7TMS,isomer #1	CC(O[Si](C)(C)C)C(=O)SCC(N=C(CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3059.6	Standard non polar	33892256
(R)-S-lactoylglutathionate(1-),7TMS,isomer #1	CC(O[Si](C)(C)C)C(=O)SCC(N=C(CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3613.1	Standard polar	33892256
(R)-S-lactoylglutathionate(1-),1TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(=O)SCC(N=C(O)CCC(N)C(=O)O)C(O)=NCC(=O)O	3503.0	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),1TBDMS,isomer #2	CC(O)C(=O)SCC(N=C(CCC(N)C(=O)O)O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O	3389.3	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),1TBDMS,isomer #3	CC(O)C(=O)SCC(N=C(O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O	3441.2	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),1TBDMS,isomer #4	CC(O)C(=O)SCC(N=C(O)CCC(N)C(=O)O)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C	3405.9	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),1TBDMS,isomer #5	CC(O)C(=O)SCC(N=C(O)CCC(N)C(=O)O)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C	3495.9	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),1TBDMS,isomer #6	CC(O)C(=O)SCC(N=C(O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)C(O)=NCC(=O)O	3546.5	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),2TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(=O)SCC(N=C(CCC(N)C(=O)O)O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O	3565.9	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),2TBDMS,isomer #10	CC(O)C(=O)SCC(N=C(O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C	3532.6	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),2TBDMS,isomer #11	CC(O)C(=O)SCC(N=C(O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C	3567.4	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),2TBDMS,isomer #12	CC(O)C(=O)SCC(N=C(O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O	3642.4	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),2TBDMS,isomer #13	CC(O)C(=O)SCC(N=C(O)CCC(N)C(=O)O)C(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3546.1	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),2TBDMS,isomer #14	CC(O)C(=O)SCC(N=C(O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C	3644.6	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),2TBDMS,isomer #15	CC(O)C(=O)SCC(N=C(O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C	3685.9	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),2TBDMS,isomer #16	CC(O)C(=O)SCC(N=C(O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O	3740.1	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),2TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)C(=O)SCC(N=C(O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O	3582.0	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),2TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)C(=O)SCC(N=C(O)CCC(N)C(=O)O)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C	3579.2	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),2TBDMS,isomer #4	CC(O[Si](C)(C)C(C)(C)C)C(=O)SCC(N=C(O)CCC(N)C(=O)O)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C	3635.0	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),2TBDMS,isomer #5	CC(O[Si](C)(C)C(C)(C)C)C(=O)SCC(N=C(O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)C(O)=NCC(=O)O	3694.6	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),2TBDMS,isomer #6	CC(O)C(=O)SCC(N=C(CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O	3527.7	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),2TBDMS,isomer #7	CC(O)C(=O)SCC(N=C(CCC(N)C(=O)O)O[Si](C)(C)C(C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C	3543.1	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),2TBDMS,isomer #8	CC(O)C(=O)SCC(N=C(CCC(N)C(=O)O)O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C	3561.5	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),2TBDMS,isomer #9	CC(O)C(=O)SCC(N=C(CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O	3635.4	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),3TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(=O)SCC(N=C(CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O	3734.6	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),3TBDMS,isomer #10	CC(O[Si](C)(C)C(C)(C)C)C(=O)SCC(N=C(O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C	3846.8	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),3TBDMS,isomer #11	CC(O[Si](C)(C)C(C)(C)C)C(=O)SCC(N=C(O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O	3956.6	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),3TBDMS,isomer #12	CC(O)C(=O)SCC(N=C(CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C	3689.8	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),3TBDMS,isomer #13	CC(O)C(=O)SCC(N=C(CCC(N)C(=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	3719.8	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),3TBDMS,isomer #14	CC(O)C(=O)SCC(N=C(CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O	3781.5	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),3TBDMS,isomer #15	CC(O)C(=O)SCC(N=C(CCC(N)C(=O)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	3677.9	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),3TBDMS,isomer #16	CC(O)C(=O)SCC(N=C(CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C	3789.7	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),3TBDMS,isomer #17	CC(O)C(=O)SCC(N=C(CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C	3804.5	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),3TBDMS,isomer #18	CC(O)C(=O)SCC(N=C(CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O	3920.5	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),3TBDMS,isomer #19	CC(O)C(=O)SCC(N=C(O)CCC(N)C(=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	3703.4	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),3TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)C(=O)SCC(N=C(CCC(N)C(=O)O)O[Si](C)(C)C(C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C	3720.9	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),3TBDMS,isomer #20	CC(O)C(=O)SCC(N=C(O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C	3764.2	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),3TBDMS,isomer #21	CC(O)C(=O)SCC(N=C(O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C	3792.6	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),3TBDMS,isomer #22	CC(O)C(=O)SCC(N=C(O)CCC(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)=NCC(=O)O	3926.6	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),3TBDMS,isomer #23	CC(O)C(=O)SCC(N=C(O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)C(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3787.9	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),3TBDMS,isomer #24	CC(O)C(=O)SCC(N=C(O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C	3912.2	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),3TBDMS,isomer #25	CC(O)C(=O)SCC(N=C(O)CCC(C(=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	3935.7	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),3TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)C(=O)SCC(N=C(CCC(N)C(=O)O)O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C	3741.7	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),3TBDMS,isomer #4	CC(O[Si](C)(C)C(C)(C)C)C(=O)SCC(N=C(CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O	3821.5	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),3TBDMS,isomer #5	CC(O[Si](C)(C)C(C)(C)C)C(=O)SCC(N=C(O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C	3726.6	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),3TBDMS,isomer #6	CC(O[Si](C)(C)C(C)(C)C)C(=O)SCC(N=C(O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C	3762.4	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),3TBDMS,isomer #7	CC(O[Si](C)(C)C(C)(C)C)C(=O)SCC(N=C(O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O	3810.8	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),3TBDMS,isomer #8	CC(O[Si](C)(C)C(C)(C)C)C(=O)SCC(N=C(O)CCC(N)C(=O)O)C(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3727.5	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),3TBDMS,isomer #9	CC(O[Si](C)(C)C(C)(C)C)C(=O)SCC(N=C(O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C	3816.6	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),4TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(=O)SCC(N=C(CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C	3873.3	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),4TBDMS,isomer #10	CC(O[Si](C)(C)C(C)(C)C)C(=O)SCC(N=C(O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C	3968.3	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),4TBDMS,isomer #11	CC(O[Si](C)(C)C(C)(C)C)C(=O)SCC(N=C(O)CCC(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)=NCC(=O)O	4143.2	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),4TBDMS,isomer #12	CC(O[Si](C)(C)C(C)(C)C)C(=O)SCC(N=C(O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)C(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3941.2	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),4TBDMS,isomer #13	CC(O[Si](C)(C)C(C)(C)C)C(=O)SCC(N=C(O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C	4131.5	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),4TBDMS,isomer #14	CC(O[Si](C)(C)C(C)(C)C)C(=O)SCC(N=C(O)CCC(C(=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	4141.7	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),4TBDMS,isomer #15	CC(O)C(=O)SCC(N=C(CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)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	3833.3	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),4TBDMS,isomer #16	CC(O)C(=O)SCC(N=C(CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C	3896.3	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),4TBDMS,isomer #17	CC(O)C(=O)SCC(N=C(CCC(N[Si](C)(C)C(C)(C)C)C(=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	3930.9	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),4TBDMS,isomer #18	CC(O)C(=O)SCC(N=C(CCC(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)O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O	4120.1	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),4TBDMS,isomer #19	CC(O)C(=O)SCC(N=C(CCC(N[Si](C)(C)C(C)(C)C)C(=O)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	3893.3	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),4TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)C(=O)SCC(N=C(CCC(N)C(=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	3903.2	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),4TBDMS,isomer #20	CC(O)C(=O)SCC(N=C(CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C	4105.5	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),4TBDMS,isomer #21	CC(O)C(=O)SCC(N=C(CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[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	4115.2	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),4TBDMS,isomer #22	CC(O)C(=O)SCC(N=C(O)CCC(N[Si](C)(C)C(C)(C)C)C(=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	3888.5	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),4TBDMS,isomer #23	CC(O)C(=O)SCC(N=C(O)CCC(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(=NCC(=O)O)O[Si](C)(C)C(C)(C)C	4096.6	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),4TBDMS,isomer #24	CC(O)C(=O)SCC(N=C(O)CCC(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)=NCC(=O)O[Si](C)(C)C(C)(C)C	4124.0	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),4TBDMS,isomer #25	CC(O)C(=O)SCC(N=C(O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[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	4091.0	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),4TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)C(=O)SCC(N=C(CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O	3959.6	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),4TBDMS,isomer #4	CC(O[Si](C)(C)C(C)(C)C)C(=O)SCC(N=C(CCC(N)C(=O)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	3842.7	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),4TBDMS,isomer #5	CC(O[Si](C)(C)C(C)(C)C)C(=O)SCC(N=C(CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C	3935.4	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),4TBDMS,isomer #6	CC(O[Si](C)(C)C(C)(C)C)C(=O)SCC(N=C(CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C	3962.7	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),4TBDMS,isomer #7	CC(O[Si](C)(C)C(C)(C)C)C(=O)SCC(N=C(CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O	4147.2	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),4TBDMS,isomer #8	CC(O[Si](C)(C)C(C)(C)C)C(=O)SCC(N=C(O)CCC(N)C(=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	3866.2	Semi standard non polar	33892256
(R)-S-lactoylglutathionate(1-),4TBDMS,isomer #9	CC(O[Si](C)(C)C(C)(C)C)C(=O)SCC(N=C(O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C	3929.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (R)-S-lactoylglutathionate(1-) GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-S-lactoylglutathionate(1-) 10V, Positive-QTOF	splash10-01x1-3169000000-6a45f519f6f6053b886b	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-S-lactoylglutathionate(1-) 20V, Positive-QTOF	splash10-00di-9272000000-a3dd0392810c70da6908	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-S-lactoylglutathionate(1-) 40V, Positive-QTOF	splash10-00di-9440000000-a11de20787f10150befc	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-S-lactoylglutathionate(1-) 10V, Negative-QTOF	splash10-0bvr-0159000000-3108c304aa9538892a38	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-S-lactoylglutathionate(1-) 20V, Negative-QTOF	splash10-05g0-5389000000-6aa56df9b70280dd9954	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-S-lactoylglutathionate(1-) 40V, Negative-QTOF	splash10-00di-9200000000-4089a2e9d0156bf61dd6	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-S-lactoylglutathionate(1-) 10V, Positive-QTOF	splash10-001i-0019000000-9111b053543a1bc5aa3f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-S-lactoylglutathionate(1-) 20V, Positive-QTOF	splash10-0002-4954000000-c4861488a71957a27a71	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-S-lactoylglutathionate(1-) 40V, Positive-QTOF	splash10-01qi-2950000000-97e588b0ac4b633aca9b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-S-lactoylglutathionate(1-) 10V, Negative-QTOF	splash10-03di-1019000000-25d753a0cdf8800e7fa8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-S-lactoylglutathionate(1-) 20V, Negative-QTOF	splash10-074u-0960000000-0c849b61fe818bb2a744	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-S-lactoylglutathionate(1-) 40V, Negative-QTOF	splash10-0096-4900000000-4205dee3e68930779eba	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

1083

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

Not Available

Showing metabocard for (R)-S-lactoylglutathionate(1-) (HMDB0062624)

MOL for HMDB0062624 ((R)-S-lactoylglutathionate(1-))

3D MOL for HMDB0062624 ((R)-S-lactoylglutathionate(1-))

3D SDF for HMDB0062624 ((R)-S-lactoylglutathionate(1-))

3D-SDF for HMDB0062624 ((R)-S-lactoylglutathionate(1-))

PDB for HMDB0062624 ((R)-S-lactoylglutathionate(1-))

3D PDB for HMDB0062624 ((R)-S-lactoylglutathionate(1-))

SMILES for HMDB0062624 ((R)-S-lactoylglutathionate(1-))

INCHI for HMDB0062624 ((R)-S-lactoylglutathionate(1-))

Structure for HMDB0062624 ((R)-S-lactoylglutathionate(1-))

3D Structure for HMDB0062624 ((R)-S-lactoylglutathionate(1-))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra