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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 18:18:53 UTC

Update Date

2021-09-26 23:13:41 UTC

HMDB ID

HMDB0257378

Secondary Accession Numbers

None

Metabolite Identification

Common Name

S-(1,2-Dicarboxyethyl)glutathione

Description

2-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)butanedioic 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. Based on a literature review very few articles have been published on 2-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)butanedioic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). S-(1,2-dicarboxyethyl)glutathione is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically S-(1,2-Dicarboxyethyl)glutathione is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1533004161503332D          

 28 27  0  0  0  0            999 V2000
   12.6177    4.8099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    5.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    5.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    2.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    2.3349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    1.5099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    0.2724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  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  2  0  0  0  0
 13 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  2 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END

HMDB0257378
     RDKit          3D
S-(1,2-Dicarboxyethyl)glutathione
 49 48  0  0  0  0  0  0  0  0999 V2000
    5.5301   -0.9766   -1.1216 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7142   -0.4312    0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3267   -0.5355    0.9448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3634    0.2751    0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9522    0.0625    0.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7298   -0.5423    1.6729 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9069    0.5486   -0.2004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4923    0.3734   -0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0876   -0.2637   -1.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8633   -0.6237   -1.0501 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1945   -2.0843   -0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5442   -1.9281    0.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6009   -0.7550    1.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6380   -0.0079    1.7752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8547   -0.5584    2.1605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3561   -3.3025   -0.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1663   -3.1377   -2.1684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6896   -4.5458   -0.4700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1450    1.6612    0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4625    2.0929    1.3541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4820    2.5641   -0.8479 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1695    3.7917   -0.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7551    4.7584    0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6584    4.8897    0.7977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7901    5.6439    0.7156 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5867   -1.4207    0.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3748   -1.0105    1.8425 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4701   -2.7531    0.5830 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3859   -0.1887   -1.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7316   -1.6520   -1.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1109    0.5625    0.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4652   -0.0486    1.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0436   -1.5936    1.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3552   -0.0997   -0.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    1.3215    0.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1601    1.1271   -1.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6832   -0.3103    0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9449    0.3486   -2.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4920   -1.1992   -1.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3809   -2.2742    0.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3348   -1.7252   -0.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8885   -2.8242    1.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9662   -0.9081    3.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8527   -4.8941    0.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1235    2.2361   -1.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2799    3.6560   -0.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9561    4.3466   -1.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7545    5.3494    0.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7637   -3.0145   -0.0778 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 11 16  1  0
 16 17  2  0
 16 18  1  0
  8 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
  2 26  1  0
 26 27  2  0
 26 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 15 43  1  0
 18 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 25 48  1  0
 28 49  1  0
M  END


  Mrv1533004161503332D          

 28 27  0  0  0  0            999 V2000
   12.6177    4.8099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    5.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    5.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    2.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    2.3349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    1.5099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    0.2724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  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  2  0  0  0  0
 13 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  2 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257378

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CCC(=O)NC(CSC(CC(O)=O)C(O)=O)C(=O)NCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H21N3O10S/c15-6(13(24)25)1-2-9(18)17-7(12(23)16-4-11(21)22)5-28-8(14(26)27)3-10(19)20/h6-8H,1-5,15H2,(H,16,23)(H,17,18)(H,19,20)(H,21,22)(H,24,25)(H,26,27)

> <INCHI_KEY>
PWCIUOASSAHGHI-UHFFFAOYSA-N

> <FORMULA>
C14H21N3O10S

> <MOLECULAR_WEIGHT>
423.39

> <EXACT_MASS>
423.094765062

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
39.44274084884501

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[2-(4-amino-4-carboxybutanamido)-2-[(carboxymethyl)carbamoyl]ethyl]sulfanyl}butanedioic acid

> <ALOGPS_LOGP>
-2.91

> <JCHEM_LOGP>
-5.4867225273652185

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.2754016788983313

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7910016916613944

> <JCHEM_PKA_STRONGEST_BASIC>
9.311247377558924

> <JCHEM_POLAR_SURFACE_AREA>
233.41999999999996

> <JCHEM_REFRACTIVITY>
90.52739999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[2-(4-amino-4-carboxybutanamido)-2-(carboxymethylcarbamoyl)ethyl]sulfanyl}butanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257378
     RDKit          3D
S-(1,2-Dicarboxyethyl)glutathione
 49 48  0  0  0  0  0  0  0  0999 V2000
    5.5301   -0.9766   -1.1216 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7142   -0.4312    0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3267   -0.5355    0.9448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3634    0.2751    0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9522    0.0625    0.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7298   -0.5423    1.6729 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9069    0.5486   -0.2004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4923    0.3734   -0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0876   -0.2637   -1.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8633   -0.6237   -1.0501 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1945   -2.0843   -0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5442   -1.9281    0.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6009   -0.7550    1.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6380   -0.0079    1.7752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8547   -0.5584    2.1605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3561   -3.3025   -0.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1663   -3.1377   -2.1684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6896   -4.5458   -0.4700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1450    1.6612    0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4625    2.0929    1.3541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4820    2.5641   -0.8479 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1695    3.7917   -0.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7551    4.7584    0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6584    4.8897    0.7977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7901    5.6439    0.7156 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5867   -1.4207    0.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3748   -1.0105    1.8425 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4701   -2.7531    0.5830 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3859   -0.1887   -1.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7316   -1.6520   -1.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1109    0.5625    0.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4652   -0.0486    1.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0436   -1.5936    1.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3552   -0.0997   -0.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    1.3215    0.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1601    1.1271   -1.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6832   -0.3103    0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9449    0.3486   -2.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4920   -1.1992   -1.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3809   -2.2742    0.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3348   -1.7252   -0.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8885   -2.8242    1.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9662   -0.9081    3.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8527   -4.8941    0.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1235    2.2361   -1.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2799    3.6560   -0.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9561    4.3466   -1.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7545    5.3494    0.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7637   -3.0145   -0.0778 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 11 16  1  0
 16 17  2  0
 16 18  1  0
  8 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
  2 26  1  0
 26 27  2  0
 26 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 15 43  1  0
 18 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 25 48  1  0
 28 49  1  0
M  END

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  N   UNK     0      23.553   8.978   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      23.553   7.438   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      22.219   6.668   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.886   7.438   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      19.552   6.668   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      19.552   5.128   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      18.218   7.438   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      16.885   6.668   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.551   7.438   0.000  0.00  0.00           C+0
HETATM   10  S   UNK     0      14.217   6.668   0.000  0.00  0.00           S+0
HETATM   11  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.216   7.438   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       8.883   6.668   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      10.216   8.978   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      12.884   8.978   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      11.550   9.748   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      14.217   9.748   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      16.885   5.128   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      15.551   4.358   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0      18.218   4.358   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      18.218   2.818   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      19.552   2.048   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      20.886   2.818   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      19.552   0.508   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      24.887   6.668   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      26.220   7.438   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      24.887   5.128   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   26                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   19                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   11   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19    8   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26    2   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   54    0
END

COMPND    HMDB0257378
HETATM    1  N1  UNL     1       5.530  -0.977  -1.122  1.00  0.00           N  
HETATM    2  C1  UNL     1       5.714  -0.431   0.235  1.00  0.00           C  
HETATM    3  C2  UNL     1       4.327  -0.536   0.945  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.363   0.275   0.156  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.952   0.063   0.624  1.00  0.00           C  
HETATM    6  O1  UNL     1       1.730  -0.542   1.673  1.00  0.00           O  
HETATM    7  N2  UNL     1       0.907   0.549  -0.200  1.00  0.00           N  
HETATM    8  C5  UNL     1      -0.492   0.373  -0.027  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.088  -0.264  -1.229  1.00  0.00           C  
HETATM   10  S1  UNL     1      -2.863  -0.624  -1.050  1.00  0.00           S  
HETATM   11  C7  UNL     1      -3.195  -2.084  -0.045  1.00  0.00           C  
HETATM   12  C8  UNL     1      -4.544  -1.928   0.616  1.00  0.00           C  
HETATM   13  C9  UNL     1      -4.601  -0.755   1.547  1.00  0.00           C  
HETATM   14  O2  UNL     1      -3.638  -0.008   1.775  1.00  0.00           O  
HETATM   15  O3  UNL     1      -5.855  -0.558   2.160  1.00  0.00           O  
HETATM   16  C10 UNL     1      -3.356  -3.302  -0.931  1.00  0.00           C  
HETATM   17  O4  UNL     1      -3.166  -3.138  -2.168  1.00  0.00           O  
HETATM   18  O5  UNL     1      -3.690  -4.546  -0.470  1.00  0.00           O  
HETATM   19  C11 UNL     1      -1.145   1.661   0.210  1.00  0.00           C  
HETATM   20  O6  UNL     1      -1.462   2.093   1.354  1.00  0.00           O  
HETATM   21  N3  UNL     1      -1.482   2.564  -0.848  1.00  0.00           N  
HETATM   22  C12 UNL     1      -2.170   3.792  -0.730  1.00  0.00           C  
HETATM   23  C13 UNL     1      -1.755   4.758   0.281  1.00  0.00           C  
HETATM   24  O7  UNL     1      -0.658   4.890   0.798  1.00  0.00           O  
HETATM   25  O8  UNL     1      -2.790   5.644   0.716  1.00  0.00           O  
HETATM   26  C14 UNL     1       6.587  -1.421   0.957  1.00  0.00           C  
HETATM   27  O9  UNL     1       7.375  -1.011   1.842  1.00  0.00           O  
HETATM   28  O10 UNL     1       6.470  -2.753   0.583  1.00  0.00           O  
HETATM   29  H1  UNL     1       5.386  -0.189  -1.776  1.00  0.00           H  
HETATM   30  H2  UNL     1       4.732  -1.652  -1.146  1.00  0.00           H  
HETATM   31  H3  UNL     1       6.111   0.562   0.241  1.00  0.00           H  
HETATM   32  H4  UNL     1       4.465  -0.049   1.918  1.00  0.00           H  
HETATM   33  H5  UNL     1       4.044  -1.594   1.041  1.00  0.00           H  
HETATM   34  H6  UNL     1       3.355  -0.100  -0.914  1.00  0.00           H  
HETATM   35  H7  UNL     1       3.636   1.322   0.066  1.00  0.00           H  
HETATM   36  H8  UNL     1       1.160   1.127  -1.089  1.00  0.00           H  
HETATM   37  H9  UNL     1      -0.683  -0.310   0.893  1.00  0.00           H  
HETATM   38  H10 UNL     1      -0.945   0.349  -2.131  1.00  0.00           H  
HETATM   39  H11 UNL     1      -0.492  -1.199  -1.423  1.00  0.00           H  
HETATM   40  H12 UNL     1      -2.381  -2.274   0.675  1.00  0.00           H  
HETATM   41  H13 UNL     1      -5.335  -1.725  -0.169  1.00  0.00           H  
HETATM   42  H14 UNL     1      -4.889  -2.824   1.125  1.00  0.00           H  
HETATM   43  H15 UNL     1      -5.966  -0.908   3.105  1.00  0.00           H  
HETATM   44  H16 UNL     1      -3.853  -4.894   0.421  1.00  0.00           H  
HETATM   45  H17 UNL     1      -1.123   2.236  -1.814  1.00  0.00           H  
HETATM   46  H18 UNL     1      -3.280   3.656  -0.827  1.00  0.00           H  
HETATM   47  H19 UNL     1      -1.956   4.347  -1.738  1.00  0.00           H  
HETATM   48  H20 UNL     1      -3.754   5.349   0.502  1.00  0.00           H  
HETATM   49  H21 UNL     1       5.764  -3.015  -0.078  1.00  0.00           H  
CONECT    1    2   29   30
CONECT    2    3   26   31
CONECT    3    4   32   33
CONECT    4    5   34   35
CONECT    5    6    6    7
CONECT    7    8   36
CONECT    8    9   19   37
CONECT    9   10   38   39
CONECT   10   11
CONECT   11   12   16   40
CONECT   12   13   41   42
CONECT   13   14   14   15
CONECT   15   43
CONECT   16   17   17   18
CONECT   18   44
CONECT   19   20   20   21
CONECT   21   22   45
CONECT   22   23   46   47
CONECT   23   24   24   25
CONECT   25   48
CONECT   26   27   27   28
CONECT   28   49
END

HMDB0257378
     RDKit          3D
S-(1,2-Dicarboxyethyl)glutathione
 49 48  0  0  0  0  0  0  0  0999 V2000
    5.5301   -0.9766   -1.1216 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7142   -0.4312    0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3267   -0.5355    0.9448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3634    0.2751    0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9522    0.0625    0.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7298   -0.5423    1.6729 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9069    0.5486   -0.2004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4923    0.3734   -0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0876   -0.2637   -1.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8633   -0.6237   -1.0501 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1945   -2.0843   -0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5442   -1.9281    0.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6009   -0.7550    1.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6380   -0.0079    1.7752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8547   -0.5584    2.1605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3561   -3.3025   -0.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1663   -3.1377   -2.1684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6896   -4.5458   -0.4700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1450    1.6612    0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4625    2.0929    1.3541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4820    2.5641   -0.8479 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1695    3.7917   -0.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7551    4.7584    0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6584    4.8897    0.7977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7901    5.6439    0.7156 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5867   -1.4207    0.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3748   -1.0105    1.8425 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4701   -2.7531    0.5830 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3859   -0.1887   -1.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7316   -1.6520   -1.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1109    0.5625    0.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4652   -0.0486    1.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0436   -1.5936    1.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3552   -0.0997   -0.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    1.3215    0.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1601    1.1271   -1.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6832   -0.3103    0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9449    0.3486   -2.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4920   -1.1992   -1.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3809   -2.2742    0.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3348   -1.7252   -0.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8885   -2.8242    1.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9662   -0.9081    3.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8527   -4.8941    0.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1235    2.2361   -1.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2799    3.6560   -0.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9561    4.3466   -1.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7545    5.3494    0.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7637   -3.0145   -0.0778 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 11 16  1  0
 16 17  2  0
 16 18  1  0
  8 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
  2 26  1  0
 26 27  2  0
 26 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 15 43  1  0
 18 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 25 48  1  0
 28 49  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)butanedioate	Generator
2-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulphanyl)butanedioate	Generator
2-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulphanyl)butanedioic acid	Generator
S-(1,2-Dicarboxyethyl)glutathione	MeSH

Chemical Formula

C₁₄H₂₁N₃O₁₀S

Average Molecular Weight

423.39

Monoisotopic Molecular Weight

423.094765062

IUPAC Name

2-{[2-(4-amino-4-carboxybutanamido)-2-[(carboxymethyl)carbamoyl]ethyl]sulfanyl}butanedioic acid

Traditional Name

2-{[2-(4-amino-4-carboxybutanamido)-2-(carboxymethylcarbamoyl)ethyl]sulfanyl}butanedioic acid

CAS Registry Number

Not Available

SMILES

NC(CCC(=O)NC(CSC(CC(O)=O)C(O)=O)C(=O)NCC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C14H21N3O10S/c15-6(13(24)25)1-2-9(18)17-7(12(23)16-4-11(21)22)5-28-8(14(26)27)3-10(19)20/h6-8H,1-5,15H2,(H,16,23)(H,17,18)(H,19,20)(H,21,22)(H,24,25)(H,26,27)

InChI Key

PWCIUOASSAHGHI-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 or derivatives
N-acyl-alpha-amino acid
Tetracarboxylic acid or derivatives
Alpha-amino acid amide
Cysteine or derivatives
Alpha-amino acid
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Thia fatty acid
Fatty acyl
N-acyl-amine
Fatty amide
Secondary carboxylic acid amide
Carboxamide group
Amino acid or derivatives
Amino acid
Dialkylthioether
Sulfenyl compound
Carboxylic acid
Thioether
Primary amine
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Amine
Hydrocarbon derivative
Primary aliphatic amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-2.9	ALOGPS
logP	-5.5	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	1.79	ChemAxon
pKa (Strongest Basic)	9.31	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	233.42 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	90.53 m³·mol⁻¹	ChemAxon
Polarizability	39.44 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]+	194.833	30932474
DeepCCS	[M-H]-	191.952	30932474
DeepCCS	[M-2H]-	227.309	30932474
DeepCCS	[M+Na]+	203.6	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
S-(1,2-Dicarboxyethyl)glutathione	NC(CCC(=O)NC(CSC(CC(O)=O)C(O)=O)C(=O)NCC(O)=O)C(O)=O	5073.9	Standard polar	33892256
S-(1,2-Dicarboxyethyl)glutathione	NC(CCC(=O)NC(CSC(CC(O)=O)C(O)=O)C(=O)NCC(O)=O)C(O)=O	2467.9	Standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione	NC(CCC(=O)NC(CSC(CC(O)=O)C(O)=O)C(=O)NCC(O)=O)C(O)=O	4041.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #1	C[Si](C)(C)NC(CCC(=O)NC(CSC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3444.3	Semi standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #1	C[Si](C)(C)NC(CCC(=O)NC(CSC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3333.0	Standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #1	C[Si](C)(C)NC(CCC(=O)NC(CSC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	4642.9	Standard polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #10	C[Si](C)(C)NC(CCC(=O)NC(CSC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3480.8	Semi standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #10	C[Si](C)(C)NC(CCC(=O)NC(CSC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3354.4	Standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #10	C[Si](C)(C)NC(CCC(=O)NC(CSC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4618.9	Standard polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #11	C[Si](C)(C)OC(=O)CC(SCC(C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3383.2	Semi standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #11	C[Si](C)(C)OC(=O)CC(SCC(C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3339.6	Standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #11	C[Si](C)(C)OC(=O)CC(SCC(C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	5264.2	Standard polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #12	C[Si](C)(C)OC(=O)CC(SCC(C(=O)NCC(=O)O)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3624.0	Semi standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #12	C[Si](C)(C)OC(=O)CC(SCC(C(=O)NCC(=O)O)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3475.2	Standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #12	C[Si](C)(C)OC(=O)CC(SCC(C(=O)NCC(=O)O)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	4879.0	Standard polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #13	C[Si](C)(C)OC(=O)CC(SCC(NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)C(=O)O	3659.2	Semi standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #13	C[Si](C)(C)OC(=O)CC(SCC(NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)C(=O)O	3465.8	Standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #13	C[Si](C)(C)OC(=O)CC(SCC(NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)C(=O)O	4795.7	Standard polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #14	C[Si](C)(C)NC(CCC(=O)N(C(CSC(CC(=O)O[Si](C)(C)C)C(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3496.0	Semi standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #14	C[Si](C)(C)NC(CCC(=O)N(C(CSC(CC(=O)O[Si](C)(C)C)C(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3451.0	Standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #14	C[Si](C)(C)NC(CCC(=O)N(C(CSC(CC(=O)O[Si](C)(C)C)C(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4732.4	Standard polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #15	C[Si](C)(C)OC(=O)CNC(=O)C(CSC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3625.4	Semi standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #15	C[Si](C)(C)OC(=O)CNC(=O)C(CSC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3402.3	Standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #15	C[Si](C)(C)OC(=O)CNC(=O)C(CSC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	4815.4	Standard polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #16	C[Si](C)(C)NC(CCC(=O)N(C(CSC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3422.4	Semi standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #16	C[Si](C)(C)NC(CCC(=O)N(C(CSC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3375.7	Standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #16	C[Si](C)(C)NC(CCC(=O)N(C(CSC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	4755.2	Standard polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #17	C[Si](C)(C)NC(CCC(=O)NC(CSC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3436.1	Semi standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #17	C[Si](C)(C)NC(CCC(=O)NC(CSC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3356.6	Standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #17	C[Si](C)(C)NC(CCC(=O)NC(CSC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	4731.1	Standard polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #18	C[Si](C)(C)OC(=O)CC(SCC(C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3354.0	Semi standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #18	C[Si](C)(C)OC(=O)CC(SCC(C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3351.0	Standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #18	C[Si](C)(C)OC(=O)CC(SCC(C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	5459.2	Standard polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #19	C[Si](C)(C)OC(=O)CC(SCC(NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3657.2	Semi standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #19	C[Si](C)(C)OC(=O)CC(SCC(NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3484.6	Standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #19	C[Si](C)(C)OC(=O)CC(SCC(NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	4862.0	Standard polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #2	C[Si](C)(C)OC(=O)CC(SCC(NC(=O)CCC(N)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3334.2	Semi standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #2	C[Si](C)(C)OC(=O)CC(SCC(NC(=O)CCC(N)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3301.8	Standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #2	C[Si](C)(C)OC(=O)CC(SCC(NC(=O)CCC(N)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	5328.6	Standard polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #20	C[Si](C)(C)OC(=O)CNC(=O)C(CSC(CC(=O)O[Si](C)(C)C)C(=O)O)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3635.0	Semi standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #20	C[Si](C)(C)OC(=O)CNC(=O)C(CSC(CC(=O)O[Si](C)(C)C)C(=O)O)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3501.7	Standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #20	C[Si](C)(C)OC(=O)CNC(=O)C(CSC(CC(=O)O[Si](C)(C)C)C(=O)O)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4910.2	Standard polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #21	C[Si](C)(C)NC(CCC(=O)N(C(CSC(CC(=O)O[Si](C)(C)C)C(=O)O)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3473.7	Semi standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #21	C[Si](C)(C)NC(CCC(=O)N(C(CSC(CC(=O)O[Si](C)(C)C)C(=O)O)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3452.9	Standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #21	C[Si](C)(C)NC(CCC(=O)N(C(CSC(CC(=O)O[Si](C)(C)C)C(=O)O)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	4833.7	Standard polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #22	C[Si](C)(C)OC(=O)CC(SCC(C(=O)NCC(=O)O)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3638.6	Semi standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #22	C[Si](C)(C)OC(=O)CC(SCC(C(=O)NCC(=O)O)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3442.7	Standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #22	C[Si](C)(C)OC(=O)CC(SCC(C(=O)NCC(=O)O)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4863.7	Standard polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #23	C[Si](C)(C)OC(=O)CC(SCC(NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3675.4	Semi standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #23	C[Si](C)(C)OC(=O)CC(SCC(NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3433.9	Standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #23	C[Si](C)(C)OC(=O)CC(SCC(NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4797.3	Standard polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #24	C[Si](C)(C)NC(CCC(=O)N(C(CSC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3490.9	Semi standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #24	C[Si](C)(C)NC(CCC(=O)N(C(CSC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3402.0	Standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #24	C[Si](C)(C)NC(CCC(=O)N(C(CSC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	4758.6	Standard polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #25	C[Si](C)(C)OC(=O)CC(SCC(C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3694.3	Semi standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #25	C[Si](C)(C)OC(=O)CC(SCC(C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3537.9	Standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #25	C[Si](C)(C)OC(=O)CC(SCC(C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	4908.3	Standard polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #26	C[Si](C)(C)OC(=O)CNC(=O)C(CSC(CC(=O)O)C(=O)O[Si](C)(C)C)NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3636.2	Semi standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #26	C[Si](C)(C)OC(=O)CNC(=O)C(CSC(CC(=O)O)C(=O)O[Si](C)(C)C)NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3390.0	Standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #26	C[Si](C)(C)OC(=O)CNC(=O)C(CSC(CC(=O)O)C(=O)O[Si](C)(C)C)NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4774.8	Standard polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #27	C[Si](C)(C)NC(CCC(=O)N(C(CSC(CC(=O)O)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3443.5	Semi standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #27	C[Si](C)(C)NC(CCC(=O)N(C(CSC(CC(=O)O)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3382.5	Standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #27	C[Si](C)(C)NC(CCC(=O)N(C(CSC(CC(=O)O)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4659.1	Standard polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #28	C[Si](C)(C)NC(CCC(=O)NC(CSC(CC(=O)O)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3477.2	Semi standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #28	C[Si](C)(C)NC(CCC(=O)NC(CSC(CC(=O)O)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3363.3	Standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #28	C[Si](C)(C)NC(CCC(=O)NC(CSC(CC(=O)O)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4648.4	Standard polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #29	C[Si](C)(C)OC(=O)CN(C(=O)C(CSC(CC(=O)O)C(=O)O[Si](C)(C)C)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3380.0	Semi standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #29	C[Si](C)(C)OC(=O)CN(C(=O)C(CSC(CC(=O)O)C(=O)O[Si](C)(C)C)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3341.4	Standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #29	C[Si](C)(C)OC(=O)CN(C(=O)C(CSC(CC(=O)O)C(=O)O[Si](C)(C)C)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5284.7	Standard polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #3	C[Si](C)(C)OC(=O)CNC(=O)C(CSC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3302.9	Semi standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #3	C[Si](C)(C)OC(=O)CNC(=O)C(CSC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3321.9	Standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #3	C[Si](C)(C)OC(=O)CNC(=O)C(CSC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	5352.1	Standard polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #30	C[Si](C)(C)OC(=O)C(CC(=O)O)SCC(C(=O)NCC(=O)O)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3643.4	Semi standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #30	C[Si](C)(C)OC(=O)C(CC(=O)O)SCC(C(=O)NCC(=O)O)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3431.1	Standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #30	C[Si](C)(C)OC(=O)C(CC(=O)O)SCC(C(=O)NCC(=O)O)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4813.4	Standard polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #31	C[Si](C)(C)OC(=O)C(CC(=O)O)SCC(NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C	3679.6	Semi standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #31	C[Si](C)(C)OC(=O)C(CC(=O)O)SCC(NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C	3423.5	Standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #31	C[Si](C)(C)OC(=O)C(CC(=O)O)SCC(NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C	4755.3	Standard polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #32	C[Si](C)(C)NC(CCC(=O)N(C(CSC(CC(=O)O)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3514.0	Semi standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #32	C[Si](C)(C)NC(CCC(=O)N(C(CSC(CC(=O)O)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3407.1	Standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #32	C[Si](C)(C)NC(CCC(=O)N(C(CSC(CC(=O)O)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4671.4	Standard polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #33	C[Si](C)(C)OC(=O)CN(C(=O)C(CSC(CC(=O)O)C(=O)O[Si](C)(C)C)NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3676.2	Semi standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #33	C[Si](C)(C)OC(=O)CN(C(=O)C(CSC(CC(=O)O)C(=O)O[Si](C)(C)C)NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3442.2	Standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #33	C[Si](C)(C)OC(=O)CN(C(=O)C(CSC(CC(=O)O)C(=O)O[Si](C)(C)C)NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4821.2	Standard polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #34	C[Si](C)(C)OC(=O)CNC(=O)C(CSC(CC(=O)O)C(=O)O[Si](C)(C)C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3651.0	Semi standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #34	C[Si](C)(C)OC(=O)CNC(=O)C(CSC(CC(=O)O)C(=O)O[Si](C)(C)C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3461.4	Standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #34	C[Si](C)(C)OC(=O)CNC(=O)C(CSC(CC(=O)O)C(=O)O[Si](C)(C)C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4844.5	Standard polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #35	C[Si](C)(C)NC(CCC(=O)N(C(CSC(CC(=O)O)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3495.2	Semi standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #35	C[Si](C)(C)NC(CCC(=O)N(C(CSC(CC(=O)O)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3408.4	Standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #35	C[Si](C)(C)NC(CCC(=O)N(C(CSC(CC(=O)O)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	4768.7	Standard polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #36	C[Si](C)(C)OC(=O)C(CC(=O)O)SCC(C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3696.7	Semi standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #36	C[Si](C)(C)OC(=O)C(CC(=O)O)SCC(C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3494.3	Standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #36	C[Si](C)(C)OC(=O)C(CC(=O)O)SCC(C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4848.4	Standard polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #37	C[Si](C)(C)OC(=O)CN(C(=O)C(CSC(CC(=O)O)C(=O)O)NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3648.8	Semi standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #37	C[Si](C)(C)OC(=O)CN(C(=O)C(CSC(CC(=O)O)C(=O)O)NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3472.5	Standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #37	C[Si](C)(C)OC(=O)CN(C(=O)C(CSC(CC(=O)O)C(=O)O)NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4796.2	Standard polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #38	C[Si](C)(C)OC(=O)CNC(=O)C(CSC(CC(=O)O)C(=O)O)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3633.9	Semi standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #38	C[Si](C)(C)OC(=O)CNC(=O)C(CSC(CC(=O)O)C(=O)O)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3491.6	Standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #38	C[Si](C)(C)OC(=O)CNC(=O)C(CSC(CC(=O)O)C(=O)O)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4835.6	Standard polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #39	C[Si](C)(C)NC(CCC(=O)N(C(CSC(CC(=O)O)C(=O)O)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3497.5	Semi standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #39	C[Si](C)(C)NC(CCC(=O)N(C(CSC(CC(=O)O)C(=O)O)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3458.3	Standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #39	C[Si](C)(C)NC(CCC(=O)N(C(CSC(CC(=O)O)C(=O)O)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4719.9	Standard polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #4	C[Si](C)(C)OC(=O)CNC(=O)C(CSC(CC(=O)O[Si](C)(C)C)C(=O)O)NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3630.8	Semi standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #4	C[Si](C)(C)OC(=O)CNC(=O)C(CSC(CC(=O)O[Si](C)(C)C)C(=O)O)NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3430.0	Standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #4	C[Si](C)(C)OC(=O)CNC(=O)C(CSC(CC(=O)O[Si](C)(C)C)C(=O)O)NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4817.3	Standard polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #40	C[Si](C)(C)OC(=O)CN(C(=O)C(CSC(CC(=O)O)C(=O)O)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3694.2	Semi standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #40	C[Si](C)(C)OC(=O)CN(C(=O)C(CSC(CC(=O)O)C(=O)O)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3542.4	Standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #40	C[Si](C)(C)OC(=O)CN(C(=O)C(CSC(CC(=O)O)C(=O)O)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4893.0	Standard polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #41	C[Si](C)(C)OC(=O)C(CCC(=O)N(C(CSC(CC(=O)O)C(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3694.5	Semi standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #41	C[Si](C)(C)OC(=O)C(CCC(=O)N(C(CSC(CC(=O)O)C(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3525.1	Standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #41	C[Si](C)(C)OC(=O)C(CCC(=O)N(C(CSC(CC(=O)O)C(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4834.9	Standard polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #5	C[Si](C)(C)NC(CCC(=O)N(C(CSC(CC(=O)O[Si](C)(C)C)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3425.9	Semi standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #5	C[Si](C)(C)NC(CCC(=O)N(C(CSC(CC(=O)O[Si](C)(C)C)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3417.8	Standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #5	C[Si](C)(C)NC(CCC(=O)N(C(CSC(CC(=O)O[Si](C)(C)C)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4729.5	Standard polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #6	C[Si](C)(C)NC(CCC(=O)NC(CSC(CC(=O)O[Si](C)(C)C)C(=O)O)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3458.6	Semi standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #6	C[Si](C)(C)NC(CCC(=O)NC(CSC(CC(=O)O[Si](C)(C)C)C(=O)O)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3401.1	Standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #6	C[Si](C)(C)NC(CCC(=O)NC(CSC(CC(=O)O[Si](C)(C)C)C(=O)O)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4690.4	Standard polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #7	C[Si](C)(C)OC(=O)CC(SCC(C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3369.2	Semi standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #7	C[Si](C)(C)OC(=O)CC(SCC(C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3376.7	Standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #7	C[Si](C)(C)OC(=O)CC(SCC(C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	5318.4	Standard polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #8	C[Si](C)(C)OC(=O)CC(SCC(NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O)C(=O)O[Si](C)(C)C	3613.6	Semi standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #8	C[Si](C)(C)OC(=O)CC(SCC(NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O)C(=O)O[Si](C)(C)C	3369.3	Standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #8	C[Si](C)(C)OC(=O)CC(SCC(NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O)C(=O)O[Si](C)(C)C	4772.1	Standard polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #9	C[Si](C)(C)NC(CCC(=O)N(C(CSC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3431.2	Semi standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #9	C[Si](C)(C)NC(CCC(=O)N(C(CSC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3359.9	Standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,5TMS,isomer #9	C[Si](C)(C)NC(CCC(=O)N(C(CSC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4680.1	Standard polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,6TMS,isomer #1	C[Si](C)(C)OC(=O)CNC(=O)C(CSC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3547.4	Semi standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,6TMS,isomer #1	C[Si](C)(C)OC(=O)CNC(=O)C(CSC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3417.8	Standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,6TMS,isomer #1	C[Si](C)(C)OC(=O)CNC(=O)C(CSC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4362.9	Standard polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,6TMS,isomer #10	C[Si](C)(C)NC(CCC(=O)N(C(CSC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3414.6	Semi standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,6TMS,isomer #10	C[Si](C)(C)NC(CCC(=O)N(C(CSC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3435.0	Standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,6TMS,isomer #10	C[Si](C)(C)NC(CCC(=O)N(C(CSC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4292.5	Standard polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,6TMS,isomer #11	C[Si](C)(C)OC(=O)CC(SCC(C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3640.7	Semi standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,6TMS,isomer #11	C[Si](C)(C)OC(=O)CC(SCC(C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3539.4	Standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,6TMS,isomer #11	C[Si](C)(C)OC(=O)CC(SCC(C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	4509.0	Standard polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,6TMS,isomer #12	C[Si](C)(C)OC(=O)CC(SCC(NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3564.7	Semi standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,6TMS,isomer #12	C[Si](C)(C)OC(=O)CC(SCC(NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3462.7	Standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,6TMS,isomer #12	C[Si](C)(C)OC(=O)CC(SCC(NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4426.2	Standard polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,6TMS,isomer #13	C[Si](C)(C)OC(=O)CNC(=O)C(CSC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3583.8	Semi standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,6TMS,isomer #13	C[Si](C)(C)OC(=O)CNC(=O)C(CSC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3481.2	Standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,6TMS,isomer #13	C[Si](C)(C)OC(=O)CNC(=O)C(CSC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4446.0	Standard polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,6TMS,isomer #14	C[Si](C)(C)NC(CCC(=O)N(C(CSC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3405.2	Semi standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,6TMS,isomer #14	C[Si](C)(C)NC(CCC(=O)N(C(CSC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3438.4	Standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,6TMS,isomer #14	C[Si](C)(C)NC(CCC(=O)N(C(CSC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	4380.0	Standard polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,6TMS,isomer #15	C[Si](C)(C)OC(=O)CC(SCC(C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3641.0	Semi standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,6TMS,isomer #15	C[Si](C)(C)OC(=O)CC(SCC(C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3553.2	Standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,6TMS,isomer #15	C[Si](C)(C)OC(=O)CC(SCC(C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	4561.9	Standard polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,6TMS,isomer #16	C[Si](C)(C)OC(=O)CC(SCC(C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3643.9	Semi standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,6TMS,isomer #16	C[Si](C)(C)OC(=O)CC(SCC(C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3513.9	Standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,6TMS,isomer #16	C[Si](C)(C)OC(=O)CC(SCC(C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4490.9	Standard polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,6TMS,isomer #17	C[Si](C)(C)OC(=O)CN(C(=O)C(CSC(CC(=O)O)C(=O)O[Si](C)(C)C)NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3571.3	Semi standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,6TMS,isomer #17	C[Si](C)(C)OC(=O)CN(C(=O)C(CSC(CC(=O)O)C(=O)O[Si](C)(C)C)NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3452.7	Standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,6TMS,isomer #17	C[Si](C)(C)OC(=O)CN(C(=O)C(CSC(CC(=O)O)C(=O)O[Si](C)(C)C)NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4388.9	Standard polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,6TMS,isomer #18	C[Si](C)(C)OC(=O)CNC(=O)C(CSC(CC(=O)O)C(=O)O[Si](C)(C)C)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3580.6	Semi standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,6TMS,isomer #18	C[Si](C)(C)OC(=O)CNC(=O)C(CSC(CC(=O)O)C(=O)O[Si](C)(C)C)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3470.3	Standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,6TMS,isomer #18	C[Si](C)(C)OC(=O)CNC(=O)C(CSC(CC(=O)O)C(=O)O[Si](C)(C)C)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4398.4	Standard polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,6TMS,isomer #19	C[Si](C)(C)NC(CCC(=O)N(C(CSC(CC(=O)O)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3415.4	Semi standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,6TMS,isomer #19	C[Si](C)(C)NC(CCC(=O)N(C(CSC(CC(=O)O)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3442.0	Standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,6TMS,isomer #19	C[Si](C)(C)NC(CCC(=O)N(C(CSC(CC(=O)O)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4299.5	Standard polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,6TMS,isomer #2	C[Si](C)(C)NC(CCC(=O)N(C(CSC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3346.8	Semi standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,6TMS,isomer #2	C[Si](C)(C)NC(CCC(=O)N(C(CSC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3416.5	Standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,6TMS,isomer #2	C[Si](C)(C)NC(CCC(=O)N(C(CSC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4249.1	Standard polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,6TMS,isomer #20	C[Si](C)(C)OC(=O)C(CC(=O)O)SCC(C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3653.4	Semi standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,6TMS,isomer #20	C[Si](C)(C)OC(=O)C(CC(=O)O)SCC(C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3503.0	Standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,6TMS,isomer #20	C[Si](C)(C)OC(=O)C(CC(=O)O)SCC(C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4442.6	Standard polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,6TMS,isomer #21	C[Si](C)(C)OC(=O)CN(C(=O)C(CSC(CC(=O)O)C(=O)O[Si](C)(C)C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3647.8	Semi standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,6TMS,isomer #21	C[Si](C)(C)OC(=O)CN(C(=O)C(CSC(CC(=O)O)C(=O)O[Si](C)(C)C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3518.7	Standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,6TMS,isomer #21	C[Si](C)(C)OC(=O)CN(C(=O)C(CSC(CC(=O)O)C(=O)O[Si](C)(C)C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4494.6	Standard polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,6TMS,isomer #22	C[Si](C)(C)OC(=O)CN(C(=O)C(CSC(CC(=O)O)C(=O)O)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3644.9	Semi standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,6TMS,isomer #22	C[Si](C)(C)OC(=O)CN(C(=O)C(CSC(CC(=O)O)C(=O)O)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3548.3	Standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,6TMS,isomer #22	C[Si](C)(C)OC(=O)CN(C(=O)C(CSC(CC(=O)O)C(=O)O)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4487.5	Standard polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,6TMS,isomer #3	C[Si](C)(C)NC(CCC(=O)NC(CSC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3386.7	Semi standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,6TMS,isomer #3	C[Si](C)(C)NC(CCC(=O)NC(CSC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3399.4	Standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,6TMS,isomer #3	C[Si](C)(C)NC(CCC(=O)NC(CSC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4246.0	Standard polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,6TMS,isomer #4	C[Si](C)(C)OC(=O)CC(SCC(C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3292.1	Semi standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,6TMS,isomer #4	C[Si](C)(C)OC(=O)CC(SCC(C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3381.8	Standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,6TMS,isomer #4	C[Si](C)(C)OC(=O)CC(SCC(C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	5029.7	Standard polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,6TMS,isomer #5	C[Si](C)(C)OC(=O)CC(SCC(NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3564.9	Semi standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,6TMS,isomer #5	C[Si](C)(C)OC(=O)CC(SCC(NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3488.0	Standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,6TMS,isomer #5	C[Si](C)(C)OC(=O)CC(SCC(NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	4434.1	Standard polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,6TMS,isomer #6	C[Si](C)(C)OC(=O)CNC(=O)C(CSC(CC(=O)O[Si](C)(C)C)C(=O)O)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3577.7	Semi standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,6TMS,isomer #6	C[Si](C)(C)OC(=O)CNC(=O)C(CSC(CC(=O)O[Si](C)(C)C)C(=O)O)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3502.0	Standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,6TMS,isomer #6	C[Si](C)(C)OC(=O)CNC(=O)C(CSC(CC(=O)O[Si](C)(C)C)C(=O)O)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4468.0	Standard polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,6TMS,isomer #7	C[Si](C)(C)NC(CCC(=O)N(C(CSC(CC(=O)O[Si](C)(C)C)C(=O)O)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3412.1	Semi standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,6TMS,isomer #7	C[Si](C)(C)NC(CCC(=O)N(C(CSC(CC(=O)O[Si](C)(C)C)C(=O)O)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3473.6	Standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,6TMS,isomer #7	C[Si](C)(C)NC(CCC(=O)N(C(CSC(CC(=O)O[Si](C)(C)C)C(=O)O)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4367.8	Standard polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,6TMS,isomer #8	C[Si](C)(C)OC(=O)CC(SCC(C(=O)NCC(=O)O)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3575.4	Semi standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,6TMS,isomer #8	C[Si](C)(C)OC(=O)CC(SCC(C(=O)NCC(=O)O)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3448.3	Standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,6TMS,isomer #8	C[Si](C)(C)OC(=O)CC(SCC(C(=O)NCC(=O)O)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4415.4	Standard polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,6TMS,isomer #9	C[Si](C)(C)OC(=O)CC(SCC(NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3576.9	Semi standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,6TMS,isomer #9	C[Si](C)(C)OC(=O)CC(SCC(NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3444.8	Standard non polar	33892256
S-(1,2-Dicarboxyethyl)glutathione,6TMS,isomer #9	C[Si](C)(C)OC(=O)CC(SCC(NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4370.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - S-(1,2-Dicarboxyethyl)glutathione GC-MS (Non-derivatized) - 70eV, Positive	splash10-004l-3129100000-779b9248d2cf17c02e27	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - S-(1,2-Dicarboxyethyl)glutathione GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - S-(1,2-Dicarboxyethyl)glutathione GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - S-(1,2-Dicarboxyethyl)glutathione GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - S-(1,2-Dicarboxyethyl)glutathione GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - S-(1,2-Dicarboxyethyl)glutathione GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - S-(1,2-Dicarboxyethyl)glutathione GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - S-(1,2-Dicarboxyethyl)glutathione GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - S-(1,2-Dicarboxyethyl)glutathione GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - S-(1,2-Dicarboxyethyl)glutathione GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - S-(1,2-Dicarboxyethyl)glutathione GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - S-(1,2-Dicarboxyethyl)glutathione GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - S-(1,2-Dicarboxyethyl)glutathione GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - S-(1,2-Dicarboxyethyl)glutathione GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - S-(1,2-Dicarboxyethyl)glutathione GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - S-(1,2-Dicarboxyethyl)glutathione GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - S-(1,2-Dicarboxyethyl)glutathione GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - S-(1,2-Dicarboxyethyl)glutathione GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - S-(1,2-Dicarboxyethyl)glutathione GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - S-(1,2-Dicarboxyethyl)glutathione GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - S-(1,2-Dicarboxyethyl)glutathione GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - S-(1,2-Dicarboxyethyl)glutathione GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - S-(1,2-Dicarboxyethyl)glutathione GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - S-(1,2-Dicarboxyethyl)glutathione GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - S-(1,2-Dicarboxyethyl)glutathione GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3612214

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4411483

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for S-(1,2-Dicarboxyethyl)glutathione (HMDB0257378)

MOL for HMDB0257378 (S-(1,2-Dicarboxyethyl)glutathione)

3D MOL for HMDB0257378 (S-(1,2-Dicarboxyethyl)glutathione)

3D SDF for HMDB0257378 (S-(1,2-Dicarboxyethyl)glutathione)

3D-SDF for HMDB0257378 (S-(1,2-Dicarboxyethyl)glutathione)

PDB for HMDB0257378 (S-(1,2-Dicarboxyethyl)glutathione)

3D PDB for HMDB0257378 (S-(1,2-Dicarboxyethyl)glutathione)

SMILES for HMDB0257378 (S-(1,2-Dicarboxyethyl)glutathione)

INCHI for HMDB0257378 (S-(1,2-Dicarboxyethyl)glutathione)

Structure for HMDB0257378 (S-(1,2-Dicarboxyethyl)glutathione)

3D Structure for HMDB0257378 (S-(1,2-Dicarboxyethyl)glutathione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

NMR Spectra