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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-23 03:11:08 UTC

Update Date

2022-03-07 03:17:55 UTC

HMDB ID

HMDB0062525

Secondary Accession Numbers

HMDB62525

Metabolite Identification

Common Name

S-(2-Hydroxyethyl)glutathione

Description

S-(2-hydroxyethyl)glutathione 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. S-(2-hydroxyethyl)glutathione is a very strong basic compound (based on its pKa).

Structure

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

HMDB0062525
     RDKit          3D
S-(2-Hydroxyethyl)glutathione
 44 43  0  0  0  0  0  0  0  0999 V2000
    5.4594    0.1633   -1.2113 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0250    0.7961   -0.0027 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5514    1.0999   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7582   -0.1802   -0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2799    0.1627   -0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8021    1.0260   -1.1547 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5863   -0.3584    0.7462 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7994   -0.1964    0.9597 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4272    0.6685   -0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2184    0.8686    0.2038 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8816    1.9169   -1.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3810    3.3238   -1.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9966    3.3751   -1.2098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5118   -1.5180    1.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1371   -2.3788    2.0750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4229   -1.7896    0.2540 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2059   -2.9911    0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4406   -2.8439    1.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7155   -1.7843    1.6151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3111   -3.9213    1.0643 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3799    0.0577    1.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0582    0.5052    2.3328 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0693   -1.1305    1.1221 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8050    0.3225   -2.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7228   -0.8420   -1.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5503    1.7856    0.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2506    1.5460    0.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2635    1.7964   -0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9240   -0.8784    0.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9315   -0.6672   -1.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7772    0.7642   -2.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8985    0.3502    1.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3150    0.2204   -1.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0037    1.6860    0.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6044    1.5112   -2.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0001    1.8846   -1.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8016    3.8447   -1.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6824    3.8710   -0.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6367    4.0862   -0.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4106   -2.2414    3.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5222   -3.1472   -0.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6300   -3.9022    0.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8771   -4.8270    1.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6367   -2.0348    1.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  8 14  1  0
 14 15  1  0
 14 16  2  3
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
  2 21  1  0
 21 22  2  0
 21 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  1
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  6 31  1  0
  8 32  1  1
  9 33  1  0
  9 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 15 40  1  0
 17 41  1  0
 17 42  1  0
 20 43  1  0
 23 44  1  0
M  END


  Mrv1652303231704112D          

 25 24  0  0  1  0            999 V2000
   -0.3829   -2.2539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974   -1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0974   -2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4750   -2.2539    0.0000 H   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
    3.9039   -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 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -0.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.8711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118   -0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  4  0  0  0
  6  8  2  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  4  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062525

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@](N)(CCC(O)=N[C@@]([H])(CSCCO)C(O)=NCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H21N3O7S/c13-7(12(21)22)1-2-9(17)15-8(6-23-4-3-16)11(20)14-5-10(18)19/h7-8,16H,1-6,13H2,(H,14,20)(H,15,17)(H,18,19)(H,21,22)/t7-,8-/m0/s1

> <INCHI_KEY>
UUZCUSQQEJSIHR-YUMQZZPRSA-N

> <FORMULA>
C12H21N3O7S

> <MOLECULAR_WEIGHT>
351.37

> <EXACT_MASS>
351.110021202

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
33.87893970998344

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.12

> <JCHEM_LOGP>
-3.90463821956316

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.4001337720988203

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.940437458366235

> <JCHEM_PKA_STRONGEST_BASIC>
9.536142366501032

> <JCHEM_POLAR_SURFACE_AREA>
186.02999999999997

> <JCHEM_REFRACTIVITY>
81.30479999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.97e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062525
     RDKit          3D
S-(2-Hydroxyethyl)glutathione
 44 43  0  0  0  0  0  0  0  0999 V2000
    5.4594    0.1633   -1.2113 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0250    0.7961   -0.0027 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5514    1.0999   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7582   -0.1802   -0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2799    0.1627   -0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8021    1.0260   -1.1547 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5863   -0.3584    0.7462 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7994   -0.1964    0.9597 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4272    0.6685   -0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2184    0.8686    0.2038 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8816    1.9169   -1.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3810    3.3238   -1.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9966    3.3751   -1.2098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5118   -1.5180    1.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1371   -2.3788    2.0750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4229   -1.7896    0.2540 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2059   -2.9911    0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4406   -2.8439    1.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7155   -1.7843    1.6151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3111   -3.9213    1.0643 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3799    0.0577    1.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0582    0.5052    2.3328 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0693   -1.1305    1.1221 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8050    0.3225   -2.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7228   -0.8420   -1.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5503    1.7856    0.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2506    1.5460    0.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2635    1.7964   -0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9240   -0.8784    0.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9315   -0.6672   -1.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7772    0.7642   -2.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8985    0.3502    1.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3150    0.2204   -1.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0037    1.6860    0.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6044    1.5112   -2.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0001    1.8846   -1.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8016    3.8447   -1.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6824    3.8710   -0.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6367    4.0862   -0.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4106   -2.2414    3.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5222   -3.1472   -0.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6300   -3.9022    0.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8771   -4.8270    1.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6367   -2.0348    1.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  8 14  1  0
 14 15  1  0
 14 16  2  3
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
  2 21  1  0
 21 22  2  0
 21 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  1
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  6 31  1  0
  8 32  1  1
  9 33  1  0
  9 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 15 40  1  0
 17 41  1  0
 17 42  1  0
 20 43  1  0
 23 44  1  0
M  END

HEADER    PROTEIN                                 23-MAR-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-MAR-17         0                                  
HETATM    1  H   UNK     0      -0.715  -4.207   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      -2.048  -3.437   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -2.048  -4.977   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -0.715  -2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.619  -3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.953  -2.667   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.953  -1.127   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       3.286  -3.437   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM   10  H   UNK     0       4.620  -4.207   0.000  0.00  0.00           H+0
HETATM   11  C   UNK     0       5.954  -3.437   0.000  0.00  0.00           C+0
HETATM   12  S   UNK     0       7.287  -2.667   0.000  0.00  0.00           S+0
HETATM   13  C   UNK     0       8.621  -3.437   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.955  -2.667   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      11.288  -3.437   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.620  -1.127   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.954  -0.357   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0       3.286  -0.357   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       3.286   1.183   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.953   1.953   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.619   1.183   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.953   3.493   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -3.382  -2.667   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.716  -3.437   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -3.382  -1.127   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   23                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11   16                                             
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16    9   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23    2   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   48    0
END

COMPND    HMDB0062525
HETATM    1  N1  UNL     1       5.459   0.163  -1.211  1.00  0.00           N  
HETATM    2  C1  UNL     1       5.025   0.796  -0.003  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.551   1.100  -0.005  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.758  -0.180  -0.161  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.280   0.163  -0.158  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.802   1.026  -1.155  1.00  0.00           O  
HETATM    7  N2  UNL     1       0.586  -0.358   0.746  1.00  0.00           N  
HETATM    8  C5  UNL     1      -0.799  -0.196   0.960  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.427   0.669  -0.082  1.00  0.00           C  
HETATM   10  S1  UNL     1      -3.218   0.869   0.204  1.00  0.00           S  
HETATM   11  C7  UNL     1      -3.882   1.917  -1.112  1.00  0.00           C  
HETATM   12  C8  UNL     1      -3.381   3.324  -1.077  1.00  0.00           C  
HETATM   13  O2  UNL     1      -1.997   3.375  -1.210  1.00  0.00           O  
HETATM   14  C9  UNL     1      -1.512  -1.518   1.075  1.00  0.00           C  
HETATM   15  O3  UNL     1      -1.137  -2.379   2.075  1.00  0.00           O  
HETATM   16  N3  UNL     1      -2.423  -1.790   0.254  1.00  0.00           N  
HETATM   17  C10 UNL     1      -3.206  -2.991   0.209  1.00  0.00           C  
HETATM   18  C11 UNL     1      -4.441  -2.844   1.004  1.00  0.00           C  
HETATM   19  O4  UNL     1      -4.715  -1.784   1.615  1.00  0.00           O  
HETATM   20  O5  UNL     1      -5.311  -3.921   1.064  1.00  0.00           O  
HETATM   21  C12 UNL     1       5.380   0.058   1.218  1.00  0.00           C  
HETATM   22  O6  UNL     1       5.058   0.505   2.333  1.00  0.00           O  
HETATM   23  O7  UNL     1       6.069  -1.130   1.122  1.00  0.00           O  
HETATM   24  H1  UNL     1       4.805   0.323  -2.002  1.00  0.00           H  
HETATM   25  H2  UNL     1       5.723  -0.842  -1.101  1.00  0.00           H  
HETATM   26  H3  UNL     1       5.550   1.786   0.054  1.00  0.00           H  
HETATM   27  H4  UNL     1       3.251   1.546   0.964  1.00  0.00           H  
HETATM   28  H5  UNL     1       3.264   1.796  -0.813  1.00  0.00           H  
HETATM   29  H6  UNL     1       2.924  -0.878   0.673  1.00  0.00           H  
HETATM   30  H7  UNL     1       2.932  -0.667  -1.132  1.00  0.00           H  
HETATM   31  H8  UNL     1       0.777   0.764  -2.121  1.00  0.00           H  
HETATM   32  H9  UNL     1      -0.898   0.350   1.954  1.00  0.00           H  
HETATM   33  H10 UNL     1      -1.315   0.220  -1.072  1.00  0.00           H  
HETATM   34  H11 UNL     1      -1.004   1.686   0.038  1.00  0.00           H  
HETATM   35  H12 UNL     1      -3.604   1.511  -2.130  1.00  0.00           H  
HETATM   36  H13 UNL     1      -5.000   1.885  -1.112  1.00  0.00           H  
HETATM   37  H14 UNL     1      -3.802   3.845  -1.957  1.00  0.00           H  
HETATM   38  H15 UNL     1      -3.682   3.871  -0.159  1.00  0.00           H  
HETATM   39  H16 UNL     1      -1.637   4.086  -0.632  1.00  0.00           H  
HETATM   40  H17 UNL     1      -1.411  -2.241   3.033  1.00  0.00           H  
HETATM   41  H18 UNL     1      -3.522  -3.147  -0.858  1.00  0.00           H  
HETATM   42  H19 UNL     1      -2.630  -3.902   0.481  1.00  0.00           H  
HETATM   43  H20 UNL     1      -4.877  -4.827   1.255  1.00  0.00           H  
HETATM   44  H21 UNL     1       5.637  -2.035   1.218  1.00  0.00           H  
CONECT    1    2   24   25
CONECT    2    3   21   26
CONECT    3    4   27   28
CONECT    4    5   29   30
CONECT    5    6    7    7
CONECT    6   31
CONECT    7    8
CONECT    8    9   14   32
CONECT    9   10   33   34
CONECT   10   11
CONECT   11   12   35   36
CONECT   12   13   37   38
CONECT   13   39
CONECT   14   15   16   16
CONECT   15   40
CONECT   16   17
CONECT   17   18   41   42
CONECT   18   19   19   20
CONECT   20   43
CONECT   21   22   22   23
CONECT   23   44
END

HMDB0062525
     RDKit          3D
S-(2-Hydroxyethyl)glutathione
 44 43  0  0  0  0  0  0  0  0999 V2000
    5.4594    0.1633   -1.2113 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0250    0.7961   -0.0027 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5514    1.0999   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7582   -0.1802   -0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2799    0.1627   -0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8021    1.0260   -1.1547 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5863   -0.3584    0.7462 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7994   -0.1964    0.9597 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4272    0.6685   -0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2184    0.8686    0.2038 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8816    1.9169   -1.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3810    3.3238   -1.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9966    3.3751   -1.2098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5118   -1.5180    1.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1371   -2.3788    2.0750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4229   -1.7896    0.2540 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2059   -2.9911    0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4406   -2.8439    1.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7155   -1.7843    1.6151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3111   -3.9213    1.0643 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3799    0.0577    1.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0582    0.5052    2.3328 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0693   -1.1305    1.1221 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8050    0.3225   -2.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7228   -0.8420   -1.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5503    1.7856    0.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2506    1.5460    0.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2635    1.7964   -0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9240   -0.8784    0.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9315   -0.6672   -1.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7772    0.7642   -2.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8985    0.3502    1.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3150    0.2204   -1.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0037    1.6860    0.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6044    1.5112   -2.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0001    1.8846   -1.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8016    3.8447   -1.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6824    3.8710   -0.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6367    4.0862   -0.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4106   -2.2414    3.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5222   -3.1472   -0.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6300   -3.9022    0.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8771   -4.8270    1.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6367   -2.0348    1.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  8 14  1  0
 14 15  1  0
 14 16  2  3
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
  2 21  1  0
 21 22  2  0
 21 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  1
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  6 31  1  0
  8 32  1  1
  9 33  1  0
  9 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 15 40  1  0
 17 41  1  0
 17 42  1  0
 20 43  1  0
 23 44  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
S-(2-Hydroxyethyl)GSH	ChEBI

Chemical Formula

C₁₂H₂₁N₃O₇S

Average Molecular Weight

351.37

Monoisotopic Molecular Weight

351.110021202

IUPAC Name

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

Traditional Name

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

CAS Registry Number

28747-20-8

SMILES

[H][C@](N)(CCC(O)=N[C@@]([H])(CSCCO)C(O)=NCC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C12H21N3O7S/c13-7(12(21)22)1-2-9(17)15-8(6-23-4-3-16)11(20)14-5-10(18)19/h7-8,16H,1-6,13H2,(H,14,20)(H,15,17)(H,18,19)(H,21,22)/t7-,8-/m0/s1

InChI Key

UUZCUSQQEJSIHR-YUMQZZPRSA-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
L-alpha-amino acid
Dicarboxylic acid or derivatives
Fatty amide
Fatty acyl
Fatty acid
N-acyl-amine
Amino acid or derivatives
Carboxamide group
Amino acid
Secondary carboxylic acid amide
Carboxylic acid
Dialkylthioether
Thioether
Sulfenyl compound
Primary amine
Primary aliphatic amine
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organonitrogen compound
Carbonyl group
Alcohol
Amine
Organic oxide
Organopnictogen compound
Organooxygen compound
Organosulfur compound
Primary alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

glutathione derivative (CHEBI:35896 )

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	3.21 g/l	ALOGPS
LogP	-3.08	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-3.1	ALOGPS
logP	-3.9	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	1.94	ChemAxon
pKa (Strongest Basic)	9.54	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	186.03 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	81.3 m³·mol⁻¹	ChemAxon
Polarizability	33.88 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
DarkChem	[M+H]+	181.652	31661259
DarkChem	[M-H]-	176.998	31661259
DeepCCS	[M+H]+	176.334	30932474
DeepCCS	[M-H]-	173.976	30932474
DeepCCS	[M-2H]-	207.583	30932474
DeepCCS	[M+Na]+	182.81	30932474
AllCCS	[M+H]+	174.6	32859911
AllCCS	[M+H-H2O]+	172.1	32859911
AllCCS	[M+NH4]+	176.8	32859911
AllCCS	[M+Na]+	177.4	32859911
AllCCS	[M-H]-	174.8	32859911
AllCCS	[M+Na-2H]-	175.1	32859911
AllCCS	[M+HCOO]-	175.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
S-(2-Hydroxyethyl)glutathione	[H][C@](N)(CCC(O)=N[C@@]([H])(CSCCO)C(O)=NCC(O)=O)C(O)=O	4140.3	Standard polar	33892256
S-(2-Hydroxyethyl)glutathione	[H][C@](N)(CCC(O)=N[C@@]([H])(CSCCO)C(O)=NCC(O)=O)C(O)=O	2874.8	Standard non polar	33892256
S-(2-Hydroxyethyl)glutathione	[H][C@](N)(CCC(O)=N[C@@]([H])(CSCCO)C(O)=NCC(O)=O)C(O)=O	3248.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
S-(2-Hydroxyethyl)glutathione,1TMS,isomer #1	C[Si](C)(C)OC(CC[C@H](N)C(=O)O)=N[C@@H](CSCCO)C(O)=NCC(=O)O	3110.1	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,1TMS,isomer #2	C[Si](C)(C)OCCSC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O	3133.7	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,1TMS,isomer #3	C[Si](C)(C)OC(=NCC(=O)O)[C@H](CSCCO)N=C(O)CC[C@H](N)C(=O)O	3071.7	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,1TMS,isomer #4	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSCCO)N=C(O)CC[C@H](N)C(=O)O	3084.8	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,1TMS,isomer #5	C[Si](C)(C)OC(=O)[C@@H](N)CCC(O)=N[C@@H](CSCCO)C(O)=NCC(=O)O	3037.9	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,1TMS,isomer #6	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSCCO)C(O)=NCC(=O)O)C(=O)O	3180.9	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,2TMS,isomer #1	C[Si](C)(C)OC(=O)[C@@H](N)CCC(=N[C@@H](CSCCO)C(O)=NCC(=O)O)O[Si](C)(C)C	2997.5	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,2TMS,isomer #10	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSCCO)N=C(O)CC[C@H](N)C(=O)O	3005.7	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,2TMS,isomer #11	C[Si](C)(C)OC(=O)[C@@H](N)CCC(O)=N[C@@H](CSCCO)C(=NCC(=O)O)O[Si](C)(C)C	2979.9	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,2TMS,isomer #12	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSCCO)C(=NCC(=O)O)O[Si](C)(C)C)C(=O)O	3095.5	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,2TMS,isomer #13	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSCCO)N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C	2987.6	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,2TMS,isomer #14	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSCCO)C(O)=NCC(=O)O[Si](C)(C)C)C(=O)O	3091.3	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,2TMS,isomer #15	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSCCO)C(O)=NCC(=O)O)C(=O)O[Si](C)(C)C	3056.2	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,2TMS,isomer #16	C[Si](C)(C)N([C@@H](CCC(O)=N[C@@H](CSCCO)C(O)=NCC(=O)O)C(=O)O)[Si](C)(C)C	3235.5	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,2TMS,isomer #2	C[Si](C)(C)OCCSC[C@H](N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C)C(O)=NCC(=O)O	3050.6	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,2TMS,isomer #3	C[Si](C)(C)OC(CC[C@H](N)C(=O)O)=N[C@@H](CSCCO)C(=NCC(=O)O)O[Si](C)(C)C	3039.4	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,2TMS,isomer #4	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSCCO)N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C	3037.8	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,2TMS,isomer #5	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSCCO)C(O)=NCC(=O)O)O[Si](C)(C)C)C(=O)O	3103.3	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,2TMS,isomer #6	C[Si](C)(C)OCCSC[C@H](N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(O)=NCC(=O)O	3004.7	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,2TMS,isomer #7	C[Si](C)(C)OCCSC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(=NCC(=O)O)O[Si](C)(C)C	3034.3	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,2TMS,isomer #8	C[Si](C)(C)OCCSC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O[Si](C)(C)C	3060.5	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,2TMS,isomer #9	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSCCO[Si](C)(C)C)C(O)=NCC(=O)O)C(=O)O	3123.0	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,3TMS,isomer #1	C[Si](C)(C)OCCSC[C@H](N=C(CC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)=NCC(=O)O	2954.3	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,3TMS,isomer #10	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSCCO)C(O)=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	3066.2	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,3TMS,isomer #11	C[Si](C)(C)OC(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=N[C@@H](CSCCO)C(O)=NCC(=O)O	3187.0	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,3TMS,isomer #12	C[Si](C)(C)OCCSC[C@H](N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C	2939.7	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,3TMS,isomer #13	C[Si](C)(C)OCCSC[C@H](N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C	2962.7	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,3TMS,isomer #14	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSCCO[Si](C)(C)C)C(O)=NCC(=O)O)C(=O)O[Si](C)(C)C	3008.8	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,3TMS,isomer #15	C[Si](C)(C)OCCSC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2967.6	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,3TMS,isomer #16	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSCCO[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)C(=O)O	3055.8	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,3TMS,isomer #17	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSCCO[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)C(=O)O	3068.6	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,3TMS,isomer #18	C[Si](C)(C)OCCSC[C@H](N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(O)=NCC(=O)O	3194.0	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,3TMS,isomer #19	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSCCO)N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C	2948.3	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,3TMS,isomer #2	C[Si](C)(C)OC(=O)[C@@H](N)CCC(=N[C@@H](CSCCO)C(=NCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	2988.6	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,3TMS,isomer #20	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSCCO)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	3050.2	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,3TMS,isomer #21	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSCCO)C(=NCC(=O)O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3026.7	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,3TMS,isomer #22	C[Si](C)(C)OC(=NCC(=O)O)[C@H](CSCCO)N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3169.1	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,3TMS,isomer #23	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSCCO)C(O)=NCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3020.2	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,3TMS,isomer #24	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSCCO)N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3160.0	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,3TMS,isomer #25	C[Si](C)(C)OC(=O)[C@H](CCC(O)=N[C@@H](CSCCO)C(O)=NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3149.4	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,3TMS,isomer #3	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSCCO)N=C(CC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2970.6	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,3TMS,isomer #4	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSCCO)C(O)=NCC(=O)O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3032.9	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,3TMS,isomer #5	C[Si](C)(C)OCCSC[C@H](N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C	2983.3	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,3TMS,isomer #6	C[Si](C)(C)OCCSC[C@H](N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C	2989.6	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,3TMS,isomer #7	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSCCO[Si](C)(C)C)C(O)=NCC(=O)O)O[Si](C)(C)C)C(=O)O	3062.0	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,3TMS,isomer #8	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSCCO)N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C	2988.5	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,3TMS,isomer #9	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSCCO)C(=NCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	3077.9	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,4TMS,isomer #1	C[Si](C)(C)OCCSC[C@H](N=C(CC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C	2908.5	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,4TMS,isomer #10	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSCCO[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	3036.4	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,4TMS,isomer #11	C[Si](C)(C)OCCSC[C@H](N=C(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C(O)=NCC(=O)O	3177.7	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,4TMS,isomer #12	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSCCO)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	3029.7	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,4TMS,isomer #13	C[Si](C)(C)OC(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=N[C@@H](CSCCO)C(=NCC(=O)O)O[Si](C)(C)C	3159.4	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,4TMS,isomer #14	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSCCO)N=C(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3151.3	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,4TMS,isomer #15	C[Si](C)(C)OCCSC[C@H](N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2880.9	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,4TMS,isomer #16	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSCCO[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2986.6	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,4TMS,isomer #17	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSCCO[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2986.9	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,4TMS,isomer #18	C[Si](C)(C)OCCSC[C@H](N=C(O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(O)=NCC(=O)O	3140.9	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,4TMS,isomer #19	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSCCO[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	3006.0	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,4TMS,isomer #2	C[Si](C)(C)OCCSC[C@H](N=C(CC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C	2918.4	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,4TMS,isomer #20	C[Si](C)(C)OCCSC[C@H](N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C	3158.0	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,4TMS,isomer #21	C[Si](C)(C)OCCSC[C@H](N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C	3160.1	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,4TMS,isomer #22	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSCCO)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2972.2	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,4TMS,isomer #23	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSCCO)N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3126.5	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,4TMS,isomer #24	C[Si](C)(C)OC(=O)[C@H](CCC(O)=N[C@@H](CSCCO)C(=NCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3127.1	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,4TMS,isomer #25	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSCCO)N=C(O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3120.3	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,4TMS,isomer #3	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSCCO[Si](C)(C)C)C(O)=NCC(=O)O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3002.7	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,4TMS,isomer #4	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSCCO)N=C(CC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2923.4	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,4TMS,isomer #5	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSCCO)C(=NCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3018.9	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,4TMS,isomer #6	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSCCO)C(O)=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3008.6	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,4TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H](CCC(=N[C@@H](CSCCO)C(O)=NCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3143.8	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,4TMS,isomer #8	C[Si](C)(C)OCCSC[C@H](N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2911.9	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,4TMS,isomer #9	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSCCO[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	3037.5	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,5TMS,isomer #1	C[Si](C)(C)OCCSC[C@H](N=C(CC[C@H](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	2878.7	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,5TMS,isomer #10	C[Si](C)(C)OCCSC[C@H](N=C(CC[C@@H](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	3132.2	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,5TMS,isomer #11	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSCCO)N=C(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3123.7	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,5TMS,isomer #12	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSCCO[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2918.0	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,5TMS,isomer #13	C[Si](C)(C)OCCSC[C@H](N=C(O)CC[C@@H](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	3106.9	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,5TMS,isomer #14	C[Si](C)(C)OCCSC[C@H](N=C(O)CC[C@@H](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	3117.2	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,5TMS,isomer #15	C[Si](C)(C)OCCSC[C@H](N=C(O)CC[C@@H](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	3107.3	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,5TMS,isomer #16	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSCCO)N=C(O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3079.1	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,5TMS,isomer #2	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSCCO[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2963.9	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,5TMS,isomer #3	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSCCO[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2943.4	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,5TMS,isomer #4	C[Si](C)(C)OCCSC[C@H](N=C(CC[C@@H](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	3112.3	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,5TMS,isomer #5	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSCCO)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2942.3	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,5TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H](CCC(=N[C@@H](CSCCO)C(=NCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3127.3	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,5TMS,isomer #7	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSCCO)N=C(CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3102.1	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,5TMS,isomer #8	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSCCO[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	2965.8	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,5TMS,isomer #9	C[Si](C)(C)OCCSC[C@H](N=C(CC[C@@H](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	3139.2	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,6TMS,isomer #1	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSCCO[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2950.6	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,6TMS,isomer #1	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSCCO[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2880.6	Standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,6TMS,isomer #1	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSCCO[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3644.1	Standard polar	33892256
S-(2-Hydroxyethyl)glutathione,6TMS,isomer #2	C[Si](C)(C)OCCSC[C@H](N=C(CC[C@@H](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	3102.2	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,6TMS,isomer #2	C[Si](C)(C)OCCSC[C@H](N=C(CC[C@@H](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	2874.7	Standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,6TMS,isomer #2	C[Si](C)(C)OCCSC[C@H](N=C(CC[C@@H](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	3841.0	Standard polar	33892256
S-(2-Hydroxyethyl)glutathione,6TMS,isomer #3	C[Si](C)(C)OCCSC[C@H](N=C(CC[C@@H](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	3089.8	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,6TMS,isomer #3	C[Si](C)(C)OCCSC[C@H](N=C(CC[C@@H](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	2930.6	Standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,6TMS,isomer #3	C[Si](C)(C)OCCSC[C@H](N=C(CC[C@@H](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	4019.6	Standard polar	33892256
S-(2-Hydroxyethyl)glutathione,6TMS,isomer #4	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSCCO)N=C(CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3104.1	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,6TMS,isomer #4	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSCCO)N=C(CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2915.7	Standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,6TMS,isomer #4	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSCCO)N=C(CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3720.9	Standard polar	33892256
S-(2-Hydroxyethyl)glutathione,6TMS,isomer #5	C[Si](C)(C)OCCSC[C@H](N=C(CC[C@@H](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	3102.0	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,6TMS,isomer #5	C[Si](C)(C)OCCSC[C@H](N=C(CC[C@@H](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	2934.5	Standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,6TMS,isomer #5	C[Si](C)(C)OCCSC[C@H](N=C(CC[C@@H](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	3793.3	Standard polar	33892256
S-(2-Hydroxyethyl)glutathione,6TMS,isomer #6	C[Si](C)(C)OCCSC[C@H](N=C(O)CC[C@@H](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	3070.9	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,6TMS,isomer #6	C[Si](C)(C)OCCSC[C@H](N=C(O)CC[C@@H](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	2921.7	Standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,6TMS,isomer #6	C[Si](C)(C)OCCSC[C@H](N=C(O)CC[C@@H](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	3862.1	Standard polar	33892256
S-(2-Hydroxyethyl)glutathione,7TMS,isomer #1	C[Si](C)(C)OCCSC[C@H](N=C(CC[C@@H](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	3111.8	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,7TMS,isomer #1	C[Si](C)(C)OCCSC[C@H](N=C(CC[C@@H](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	2954.2	Standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,7TMS,isomer #1	C[Si](C)(C)OCCSC[C@H](N=C(CC[C@@H](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	3488.8	Standard polar	33892256
S-(2-Hydroxyethyl)glutathione,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CC[C@H](N)C(=O)O)=N[C@@H](CSCCO)C(O)=NCC(=O)O	3308.7	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCCSC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O	3325.6	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=NCC(=O)O)[C@H](CSCCO)N=C(O)CC[C@H](N)C(=O)O	3246.0	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](CSCCO)N=C(O)CC[C@H](N)C(=O)O	3307.4	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(O)=N[C@@H](CSCCO)C(O)=NCC(=O)O	3252.6	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSCCO)C(O)=NCC(=O)O)C(=O)O	3355.0	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(=N[C@@H](CSCCO)C(O)=NCC(=O)O)O[Si](C)(C)C(C)(C)C	3393.1	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C(C)(C)C)[C@H](CSCCO)N=C(O)CC[C@H](N)C(=O)O	3393.4	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(O)=N[C@@H](CSCCO)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C	3364.0	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSCCO)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O	3457.3	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](CSCCO)N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C	3426.3	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSCCO)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3504.6	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSCCO)C(O)=NCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3464.2	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N([C@@H](CCC(O)=N[C@@H](CSCCO)C(O)=NCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	3581.7	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCCSC[C@H](N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O	3458.5	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(CC[C@H](N)C(=O)O)=N[C@@H](CSCCO)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C	3402.5	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](CSCCO)N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C(C)(C)C	3447.1	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSCCO)C(O)=NCC(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O	3510.6	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCCSC[C@H](N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O	3428.2	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCCSC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C	3411.1	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCCSC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C	3502.1	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSCCO[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O)C(=O)O	3508.1	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCSC[C@H](N=C(CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O	3587.9	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSCCO)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O	3678.1	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@@H](CSCCO)C(O)=NCC(=O)O	3788.8	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCCSC[C@H](N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C	3571.9	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OCCSC[C@H](N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C	3662.0	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSCCO[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3682.7	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OCCSC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3614.0	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSCCO[Si](C)(C)C(C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O	3659.3	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSCCO[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3731.4	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OCCSC[C@H](N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O	3810.2	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C(C)(C)C)[C@H](CSCCO)N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C	3556.3	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(=N[C@@H](CSCCO)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3552.6	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSCCO)C(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O	3637.1	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSCCO)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3605.4	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC(=NCC(=O)O)[C@H](CSCCO)N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3753.6	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSCCO)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3659.6	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](CSCCO)N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3809.9	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(O)=N[C@@H](CSCCO)C(O)=NCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3778.8	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](CSCCO)N=C(CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3577.8	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSCCO)C(O)=NCC(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3638.5	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCCSC[C@H](N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C(C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C	3591.5	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCCSC[C@H](N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C	3637.5	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSCCO[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O	3699.5	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C(C)(C)C)[C@H](CSCCO)N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C(C)(C)C	3577.1	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSCCO)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O	3655.5	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCSC[C@H](N=C(CC[C@H](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	3745.6	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSCCO[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O	3874.7	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCCSC[C@H](N=C(CC[C@@H](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	4030.1	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSCCO)C(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O	3812.5	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@@H](CSCCO)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C	3986.5	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](CSCCO)N=C(CC[C@@H](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	4006.5	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OCCSC[C@H](N=C(O)CC[C@H](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	3752.1	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSCCO[Si](C)(C)C(C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3793.8	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSCCO[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3868.1	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OCCSC[C@H](N=C(O)CC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O	4025.3	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,4TBDMS,isomer #19	CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSCCO[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)C(=O)O	3841.4	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCCSC[C@H](N=C(CC[C@H](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	3779.2	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,4TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OCCSC[C@H](N=C(O)CC[C@@H](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	4003.5	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,4TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OCCSC[C@H](N=C(O)CC[C@@H](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	4050.5	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,4TBDMS,isomer #22	CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSCCO)C(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3765.0	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,4TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C(C)(C)C)[C@H](CSCCO)N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3980.6	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,4TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(O)=N[C@@H](CSCCO)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3965.3	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,4TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](CSCCO)N=C(O)CC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4006.8	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSCCO[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3825.1	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C(C)(C)C)[C@H](CSCCO)N=C(CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3710.2	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSCCO)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3764.2	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSCCO)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3802.3	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=N[C@@H](CSCCO)C(O)=NCC(=O)O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3986.8	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCCSC[C@H](N=C(CC[C@H](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	3763.3	Semi standard non polar	33892256
S-(2-Hydroxyethyl)glutathione,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSCCO[Si](C)(C)C(C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O	3840.1	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 - S-(2-Hydroxyethyl)glutathione GC-MS (Non-derivatized) - 70eV, Positive	splash10-052f-9055000000-4c447e3ad6618c9401b3	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - S-(2-Hydroxyethyl)glutathione GC-MS (4 TMS) - 70eV, Positive	splash10-00di-9800437000-63472a7c7cdac5c42b3d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - S-(2-Hydroxyethyl)glutathione GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - S-(2-Hydroxyethyl)glutathione 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 - S-(2-Hydroxyethyl)glutathione 10V, Positive-QTOF	splash10-00di-4189000000-f39b9e355b3802b4cd0f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-(2-Hydroxyethyl)glutathione 20V, Positive-QTOF	splash10-00di-9150000000-dad0e7a093970bb64d05	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-(2-Hydroxyethyl)glutathione 40V, Positive-QTOF	splash10-00di-9340000000-c3e934b2a24e00b7adfd	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-(2-Hydroxyethyl)glutathione 10V, Negative-QTOF	splash10-0pe9-3049000000-d7f792a9c1587493b6c3	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-(2-Hydroxyethyl)glutathione 20V, Negative-QTOF	splash10-056r-9143000000-51512336ff10c6c02adf	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-(2-Hydroxyethyl)glutathione 40V, Negative-QTOF	splash10-0006-9400000000-5f5aab47d5931b99ccfb	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-(2-Hydroxyethyl)glutathione 10V, Negative-QTOF	splash10-0zmi-1069000000-9a99f40980cf853212bc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-(2-Hydroxyethyl)glutathione 20V, Negative-QTOF	splash10-05fu-2690000000-5d87742acd4a4fd5e39a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-(2-Hydroxyethyl)glutathione 40V, Negative-QTOF	splash10-0006-9700000000-4aa67d8d42f6a77bdb33	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-(2-Hydroxyethyl)glutathione 10V, Positive-QTOF	splash10-0udi-0049000000-e2575b70daa678563be2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-(2-Hydroxyethyl)glutathione 20V, Positive-QTOF	splash10-02pr-3952000000-c6c34d741cae75380999	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-(2-Hydroxyethyl)glutathione 40V, Positive-QTOF	splash10-000i-9210000000-dd496eeafb568eb505b7	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

C14875

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5460887

PDB ID

Not Available

ChEBI ID

35896

Food Biomarker Ontology

Not Available

VMH ID

M02855

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 S-(2-Hydroxyethyl)glutathione (HMDB0062525)

MOL for HMDB0062525 (S-(2-Hydroxyethyl)glutathione)

3D MOL for HMDB0062525 (S-(2-Hydroxyethyl)glutathione)

3D SDF for HMDB0062525 (S-(2-Hydroxyethyl)glutathione)

3D-SDF for HMDB0062525 (S-(2-Hydroxyethyl)glutathione)

PDB for HMDB0062525 (S-(2-Hydroxyethyl)glutathione)

3D PDB for HMDB0062525 (S-(2-Hydroxyethyl)glutathione)

SMILES for HMDB0062525 (S-(2-Hydroxyethyl)glutathione)

INCHI for HMDB0062525 (S-(2-Hydroxyethyl)glutathione)

Structure for HMDB0062525 (S-(2-Hydroxyethyl)glutathione)

3D Structure for HMDB0062525 (S-(2-Hydroxyethyl)glutathione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra