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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2006-08-13 23:01:58 UTC

Update Date

2021-09-14 15:41:40 UTC

HMDB ID

HMDB0004645

Secondary Accession Numbers

HMDB04645

Metabolite Identification

Common Name

S-Nitrosoglutathione

Description

S-Nitrosoglutathione is a S-nitrosothiol. S-nitrosothiols (RSNOs) are thought to represent a circulating endogenous reservoir of nitric oxide (NO), and may have potential as donors of nitric oxide, distinct from currently used agents. They have the general formula RSNO, and naturally occurring examples include S-nitrosocysteine, S-nitrosoglutathione and S-nitrosoalbumin, in which R is an amino acid, polypeptide and protein respectively. RSNOs have anti-platelet properties, a theoretical role in the treatment of asthma and the potential to be used as agents to treat infectious diseases ranging from the common cold to AIDS. RSNOs are relatively unstable, being degraded to release nitric oxide and the corresponding disulphide. Their stability is influenced by the properties of the R group, heat, light, the presence of transition metal ions (in particular copper) and the presence of other thiols. RSNOs participate in transnitrosation reactions in which the -nitric oxide group is transferred to another thiol to form a more stable RSNO. Potential interactions of RSNOs include that with ascorbic acid (vitamin C), which enhances the ability of copper to catalyse their degradation. Transnitrosation reactions with thiol-containing enzymes can influence protein function, and the intracellular thiol glutathione, levels of which are influenced by many disease states, can also influence stability. Genetic and biochemical data demonstrate a pivotal role for S-nitrosothiols in mediating the actions of nitric oxide synthases (NOSs). RSNOs serve to convey NO bioactivity and to regulate protein function. S-Nitrosoglutathione breakdown is subject to precise regulation. For example, S-Nitrosoglutathione reductase (GSNOR) breaks down cytosolic S-Nitrosoglutathione, ultimately to oxidized GSH and ammonia. GSNOR, in turn, modulates the levels of some S-nitrosylated proteins. S-nitrosoglutathione, formed as nitric oxide moves away from erythrocytes in response to hemoglobin desaturation, may signal hypoxia-inducible factor-1-mediated physiologic and gene regulatory events in pulmonary endothelial cells without profound hypoxia, through a thiol-based reaction. S-Nitrosoglutathione stabilizes the alpha-subunit of hypoxia inducible factor1 (HIF-1) in normoxic cells, but not in the presence of PI3K inhibitors. (PMID: 11749666 , 17541013 , 16528016 ).

Structure

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

HMDB0004645
     RDKit          3D
S-Nitrosoglutathione
 38 37  0  0  0  0  0  0  0  0999 V2000
   -4.6464   -0.9967   -0.2075 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2071    0.2062    0.4741 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5083    1.1678   -0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2756    0.6745   -1.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1932    0.2515   -0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3340    0.3340    1.0439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0066   -0.2437   -0.7808 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1169   -0.6844    0.0801 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2383   -2.1461   -0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5094   -3.0534    0.6157 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0765   -2.6128    0.0107 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3569   -2.7173   -1.1499 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647    0.1527   -0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1877    0.9085   -1.2733 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617    0.2201    0.4866 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5295    1.0835    0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6997    0.9925    0.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6950    0.2370    1.9905 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8032    1.7653    0.7046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4225    0.9105    0.9999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2376    1.9835    1.6246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7083    0.4534    0.8381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0676   -1.6229    0.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8323   -1.5148   -0.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5911   -0.1042    1.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1776    1.5901   -1.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2050    2.0413    0.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4895   -0.1005   -1.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8729    1.5489   -1.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1474   -0.3265   -1.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8066   -0.5271    1.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2419   -2.3365   -1.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2427   -2.5954    0.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5771   -0.3401    1.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8080    0.7782   -0.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2257    2.1404    0.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7698    2.7652    0.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9828   -0.2825    0.1931 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  2  0
  8 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
  2 20  1  0
 20 21  2  0
 20 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  1
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  7 30  1  0
  8 31  1  1
  9 32  1  0
  9 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 19 37  1  0
 22 38  1  0
M  END


  Mrv0541 02231219572D          

 22 21  0  0  1  0            999 V2000
   23.6924  -18.8256    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.9780  -18.4131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1214  -16.3506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4055  -17.1756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1200  -18.4131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.9793  -17.1756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2649  -18.4131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9780  -20.0632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6924  -17.1756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8345  -16.3506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.8359  -17.5881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6924  -19.6507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5490  -17.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4069  -17.5881    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.2634  -17.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8345  -17.1756    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.9780  -17.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4069  -18.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1214  -17.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1200  -17.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5504  -17.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2649  -17.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 18  1  0  0  0  0
  2 17  2  0  0  0  0
  3 19  2  0  0  0  0
  4 20  1  0  0  0  0
  5 20  2  0  0  0  0
  6 22  1  0  0  0  0
  7 22  2  0  0  0  0
  8 12  2  0  0  0  0
 14  9  1  6  0  0  0
  9 17  1  0  0  0  0
 16 10  1  1  0  0  0
 11 19  1  0  0  0  0
 11 21  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 17  1  0  0  0  0
 16 20  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0004645

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N4O7S/c11-5(10(19)20)1-2-7(15)13-6(4-22-14-21)9(18)12-3-8(16)17/h5-6H,1-4,11H2,(H,12,18)(H,13,15)(H,16,17)(H,19,20)/t5-,6-/m0/s1

> <INCHI_KEY>
HYHSBSXUHZOYLX-WDSKDSINSA-N

> <FORMULA>
C10H16N4O7S

> <MOLECULAR_WEIGHT>
336.322

> <EXACT_MASS>
336.073969576

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
30.770956222942296

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-(nitrososulfanyl)ethyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-2.97

> <JCHEM_LOGP>
-4.687953858368059

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.281096912109171

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6027607791003176

> <JCHEM_PKA_STRONGEST_BASIC>
9.310262198856327

> <JCHEM_POLAR_SURFACE_AREA>
188.25

> <JCHEM_REFRACTIVITY>
74.4843

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nitrosoglutathione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0004645
     RDKit          3D
S-Nitrosoglutathione
 38 37  0  0  0  0  0  0  0  0999 V2000
   -4.6464   -0.9967   -0.2075 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2071    0.2062    0.4741 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5083    1.1678   -0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2756    0.6745   -1.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1932    0.2515   -0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3340    0.3340    1.0439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0066   -0.2437   -0.7808 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1169   -0.6844    0.0801 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2383   -2.1461   -0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5094   -3.0534    0.6157 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0765   -2.6128    0.0107 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3569   -2.7173   -1.1499 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647    0.1527   -0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1877    0.9085   -1.2733 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617    0.2201    0.4866 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5295    1.0835    0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6997    0.9925    0.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6950    0.2370    1.9905 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8032    1.7653    0.7046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4225    0.9105    0.9999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2376    1.9835    1.6246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7083    0.4534    0.8381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0676   -1.6229    0.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8323   -1.5148   -0.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5911   -0.1042    1.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1776    1.5901   -1.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2050    2.0413    0.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4895   -0.1005   -1.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8729    1.5489   -1.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1474   -0.3265   -1.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8066   -0.5271    1.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2419   -2.3365   -1.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2427   -2.5954    0.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5771   -0.3401    1.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8080    0.7782   -0.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2257    2.1404    0.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7698    2.7652    0.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9828   -0.2825    0.1931 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  2  0
  8 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
  2 20  1  0
 20 21  2  0
 20 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  1
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  7 30  1  0
  8 31  1  1
  9 32  1  0
  9 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 19 37  1  0
 22 38  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0      44.226 -35.141   0.000  0.00  0.00           S+0
HETATM    2  O   UNK     0      42.892 -34.371   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      46.893 -30.521   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      36.224 -32.061   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      37.557 -34.371   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      52.228 -32.061   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      50.894 -34.371   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      42.892 -37.451   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0      44.226 -32.061   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      38.891 -30.521   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0      48.227 -32.831   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0      44.226 -36.681   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      40.225 -32.831   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      45.560 -32.831   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      41.558 -32.061   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      38.891 -32.061   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      42.892 -32.831   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      45.560 -34.371   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      46.893 -32.061   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      37.557 -32.831   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      49.561 -32.061   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      50.894 -32.831   0.000  0.00  0.00           C+0
CONECT    1   12   18                                                       
CONECT    2   17                                                            
CONECT    3   19                                                            
CONECT    4   20                                                            
CONECT    5   20                                                            
CONECT    6   22                                                            
CONECT    7   22                                                            
CONECT    8   12                                                            
CONECT    9   14   17                                                       
CONECT   10   16                                                            
CONECT   11   19   21                                                       
CONECT   12    1    8                                                       
CONECT   13   15   16                                                       
CONECT   14    9   18   19                                                  
CONECT   15   13   17                                                       
CONECT   16   10   13   20                                                  
CONECT   17    2    9   15                                                  
CONECT   18    1   14                                                       
CONECT   19    3   11   14                                                  
CONECT   20    4    5   16                                                  
CONECT   21   11   22                                                       
CONECT   22    6    7   21                                                  
MASTER        0    0    0    0    0    0    0    0   22    0   42    0
END

COMPND    HMDB0004645
HETATM    1  N1  UNL     1      -4.646  -0.997  -0.208  1.00  0.00           N  
HETATM    2  C1  UNL     1      -4.207   0.206   0.474  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.508   1.168  -0.420  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.276   0.675  -1.090  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.193   0.252  -0.197  1.00  0.00           C  
HETATM    6  O1  UNL     1      -1.334   0.334   1.044  1.00  0.00           O  
HETATM    7  N2  UNL     1      -0.007  -0.244  -0.781  1.00  0.00           N  
HETATM    8  C5  UNL     1       1.117  -0.684   0.080  1.00  0.00           C  
HETATM    9  C6  UNL     1       1.238  -2.146  -0.210  1.00  0.00           C  
HETATM   10  S1  UNL     1       2.509  -3.053   0.616  1.00  0.00           S  
HETATM   11  N3  UNL     1       4.076  -2.613   0.011  1.00  0.00           N  
HETATM   12  O2  UNL     1       4.357  -2.717  -1.150  1.00  0.00           O  
HETATM   13  C7  UNL     1       2.265   0.153  -0.238  1.00  0.00           C  
HETATM   14  O3  UNL     1       2.188   0.908  -1.273  1.00  0.00           O  
HETATM   15  N4  UNL     1       3.462   0.220   0.487  1.00  0.00           N  
HETATM   16  C8  UNL     1       4.529   1.083   0.065  1.00  0.00           C  
HETATM   17  C9  UNL     1       5.700   0.993   0.984  1.00  0.00           C  
HETATM   18  O4  UNL     1       5.695   0.237   1.991  1.00  0.00           O  
HETATM   19  O5  UNL     1       6.803   1.765   0.705  1.00  0.00           O  
HETATM   20  C10 UNL     1      -5.423   0.910   1.000  1.00  0.00           C  
HETATM   21  O6  UNL     1      -5.238   1.983   1.625  1.00  0.00           O  
HETATM   22  O7  UNL     1      -6.708   0.453   0.838  1.00  0.00           O  
HETATM   23  H1  UNL     1      -5.068  -1.623   0.516  1.00  0.00           H  
HETATM   24  H2  UNL     1      -3.832  -1.515  -0.607  1.00  0.00           H  
HETATM   25  H3  UNL     1      -3.591  -0.104   1.333  1.00  0.00           H  
HETATM   26  H4  UNL     1      -4.178   1.590  -1.185  1.00  0.00           H  
HETATM   27  H5  UNL     1      -3.205   2.041   0.222  1.00  0.00           H  
HETATM   28  H6  UNL     1      -2.489  -0.100  -1.879  1.00  0.00           H  
HETATM   29  H7  UNL     1      -1.873   1.549  -1.683  1.00  0.00           H  
HETATM   30  H8  UNL     1       0.147  -0.327  -1.794  1.00  0.00           H  
HETATM   31  H9  UNL     1       0.807  -0.527   1.149  1.00  0.00           H  
HETATM   32  H10 UNL     1       1.242  -2.337  -1.330  1.00  0.00           H  
HETATM   33  H11 UNL     1       0.243  -2.595   0.098  1.00  0.00           H  
HETATM   34  H12 UNL     1       3.577  -0.340   1.347  1.00  0.00           H  
HETATM   35  H13 UNL     1       4.808   0.778  -0.972  1.00  0.00           H  
HETATM   36  H14 UNL     1       4.226   2.140   0.011  1.00  0.00           H  
HETATM   37  H15 UNL     1       6.770   2.765   0.554  1.00  0.00           H  
HETATM   38  H16 UNL     1      -6.983  -0.283   0.193  1.00  0.00           H  
CONECT    1    2   23   24
CONECT    2    3   20   25
CONECT    3    4   26   27
CONECT    4    5   28   29
CONECT    5    6    6    7
CONECT    7    8   30
CONECT    8    9   13   31
CONECT    9   10   32   33
CONECT   10   11
CONECT   11   12   12
CONECT   13   14   14   15
CONECT   15   16   34
CONECT   16   17   35   36
CONECT   17   18   18   19
CONECT   19   37
CONECT   20   21   21   22
CONECT   22   38
END

HMDB0004645
     RDKit          3D
S-Nitrosoglutathione
 38 37  0  0  0  0  0  0  0  0999 V2000
   -4.6464   -0.9967   -0.2075 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2071    0.2062    0.4741 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5083    1.1678   -0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2756    0.6745   -1.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1932    0.2515   -0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3340    0.3340    1.0439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0066   -0.2437   -0.7808 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1169   -0.6844    0.0801 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2383   -2.1461   -0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5094   -3.0534    0.6157 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0765   -2.6128    0.0107 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3569   -2.7173   -1.1499 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647    0.1527   -0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1877    0.9085   -1.2733 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617    0.2201    0.4866 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5295    1.0835    0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6997    0.9925    0.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6950    0.2370    1.9905 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8032    1.7653    0.7046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4225    0.9105    0.9999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2376    1.9835    1.6246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7083    0.4534    0.8381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0676   -1.6229    0.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8323   -1.5148   -0.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5911   -0.1042    1.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1776    1.5901   -1.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2050    2.0413    0.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4895   -0.1005   -1.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8729    1.5489   -1.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1474   -0.3265   -1.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8066   -0.5271    1.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2419   -2.3365   -1.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2427   -2.5954    0.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5771   -0.3401    1.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8080    0.7782   -0.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2257    2.1404    0.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7698    2.7652    0.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9828   -0.2825    0.1931 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  2  0
  8 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
  2 20  1  0
 20 21  2  0
 20 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  1
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  7 30  1  0
  8 31  1  1
  9 32  1  0
  9 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 19 37  1  0
 22 38  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Glutathione thionitrite	ChEBI
GSNO	ChEBI
N-(N-L-gamma-Glutamyl-S-nitroso-L-cysteinyl)glycine	ChEBI
Nitrosoglutathione	ChEBI
SNOG	ChEBI
N-(N-L-g-Glutamyl-S-nitroso-L-cysteinyl)glycine	Generator
N-(N-L-Γ-glutamyl-S-nitroso-L-cysteinyl)glycine	Generator
S-nitroso-GSH	MeSH, HMDB

Chemical Formula

C₁₀H₁₆N₄O₇S

Average Molecular Weight

336.322

Monoisotopic Molecular Weight

336.073969576

IUPAC Name

(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-(nitrososulfanyl)ethyl]carbamoyl}butanoic acid

Traditional Name

nitrosoglutathione

CAS Registry Number

57564-91-7

SMILES

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

InChI Identifier

InChI=1S/C10H16N4O7S/c11-5(10(19)20)1-2-7(15)13-6(4-22-14-21)9(18)12-3-8(16)17/h5-6H,1-4,11H2,(H,12,18)(H,13,15)(H,16,17)(H,19,20)/t5-,6-/m0/s1

InChI Key

HYHSBSXUHZOYLX-WDSKDSINSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid
Alpha-amino acid or derivatives
L-alpha-amino acid
Dicarboxylic acid or derivatives
Fatty acid
Organic s-nitroso compound
Amino acid or derivatives
Amino acid
Nitrosothiol
Nitrosothiol-group
Organic nitroso compound
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Sulfenyl compound
Hydrocarbon derivative
Organic oxide
Primary aliphatic amine
Organopnictogen compound
Amine
Organic nitrogen compound
Organic oxygen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Primary amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

glutathione derivative (CHEBI:50091 )

Ontology

Not Available

Cerebrospinal fluid (HMDB: HMDB0004645)

Non-excretory biofluid

Biofluid or Excreta

Cerebrospinal Fluid (CSF) (PMID: 12500091)

Source

Endogenous

Endogenous (HMDB: HMDB0004645)

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

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
Water Solubility	1.73 g/L	ALOGPS
logP	-3	ALOGPS
logP	-4.7	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	1.6	ChemAxon
pKa (Strongest Basic)	9.31	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	188.25 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	74.48 m³·mol⁻¹	ChemAxon
Polarizability	30.77 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	177.763	31661259
DarkChem	[M-H]-	172.766	31661259
DeepCCS	[M+H]+	168.461	30932474
DeepCCS	[M-H]-	166.103	30932474
DeepCCS	[M-2H]-	199.386	30932474
DeepCCS	[M+Na]+	174.613	30932474
AllCCS	[M+H]+	170.1	32859911
AllCCS	[M+H-H2O]+	167.5	32859911
AllCCS	[M+NH4]+	172.5	32859911
AllCCS	[M+Na]+	173.1	32859911
AllCCS	[M-H]-	169.5	32859911
AllCCS	[M+Na-2H]-	169.8	32859911
AllCCS	[M+HCOO]-	170.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
S-Nitrosoglutathione	N[C@@H](CCC(=O)N[C@@H](CSN=O)C(=O)NCC(O)=O)C(O)=O	3429.0	Standard polar	33892256
S-Nitrosoglutathione	N[C@@H](CCC(=O)N[C@@H](CSN=O)C(=O)NCC(O)=O)C(O)=O	2455.1	Standard non polar	33892256
S-Nitrosoglutathione	N[C@@H](CCC(=O)N[C@@H](CSN=O)C(=O)NCC(O)=O)C(O)=O	3478.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
S-Nitrosoglutathione,1TMS,isomer #1	C[Si](C)(C)OC(=O)CNC(=O)[C@H](CSN=O)NC(=O)CC[C@H](N)C(=O)O	2895.7	Semi standard non polar	33892256
S-Nitrosoglutathione,1TMS,isomer #2	C[Si](C)(C)OC(=O)[C@@H](N)CCC(=O)N[C@@H](CSN=O)C(=O)NCC(=O)O	2868.1	Semi standard non polar	33892256
S-Nitrosoglutathione,1TMS,isomer #3	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSN=O)C(=O)NCC(=O)O)C(=O)O	2962.0	Semi standard non polar	33892256
S-Nitrosoglutathione,1TMS,isomer #4	C[Si](C)(C)N(C(=O)CC[C@H](N)C(=O)O)[C@@H](CSN=O)C(=O)NCC(=O)O	2867.5	Semi standard non polar	33892256
S-Nitrosoglutathione,1TMS,isomer #5	C[Si](C)(C)N(CC(=O)O)C(=O)[C@H](CSN=O)NC(=O)CC[C@H](N)C(=O)O	2910.5	Semi standard non polar	33892256
S-Nitrosoglutathione,2TMS,isomer #1	C[Si](C)(C)OC(=O)CNC(=O)[C@H](CSN=O)NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C	2856.9	Semi standard non polar	33892256
S-Nitrosoglutathione,2TMS,isomer #10	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSN=O)C(=O)N(CC(=O)O)[Si](C)(C)C)C(=O)O	2969.4	Semi standard non polar	33892256
S-Nitrosoglutathione,2TMS,isomer #11	C[Si](C)(C)N(CC(=O)O)C(=O)[C@H](CSN=O)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C	2831.0	Semi standard non polar	33892256
S-Nitrosoglutathione,2TMS,isomer #2	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSN=O)C(=O)NCC(=O)O[Si](C)(C)C)C(=O)O	2961.5	Semi standard non polar	33892256
S-Nitrosoglutathione,2TMS,isomer #3	C[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSN=O)NC(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C	2872.3	Semi standard non polar	33892256
S-Nitrosoglutathione,2TMS,isomer #4	C[Si](C)(C)OC(=O)CNC(=O)[C@H](CSN=O)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C	2824.6	Semi standard non polar	33892256
S-Nitrosoglutathione,2TMS,isomer #5	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSN=O)C(=O)NCC(=O)O)C(=O)O[Si](C)(C)C	2939.9	Semi standard non polar	33892256
S-Nitrosoglutathione,2TMS,isomer #6	C[Si](C)(C)OC(=O)[C@@H](N)CCC(=O)N([C@@H](CSN=O)C(=O)NCC(=O)O)[Si](C)(C)C	2819.0	Semi standard non polar	33892256
S-Nitrosoglutathione,2TMS,isomer #7	C[Si](C)(C)OC(=O)[C@@H](N)CCC(=O)N[C@@H](CSN=O)C(=O)N(CC(=O)O)[Si](C)(C)C	2857.5	Semi standard non polar	33892256
S-Nitrosoglutathione,2TMS,isomer #8	C[Si](C)(C)N([C@@H](CCC(=O)N[C@@H](CSN=O)C(=O)NCC(=O)O)C(=O)O)[Si](C)(C)C	3051.2	Semi standard non polar	33892256
S-Nitrosoglutathione,2TMS,isomer #9	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSN=O)C(=O)NCC(=O)O)[Si](C)(C)C)C(=O)O	2919.5	Semi standard non polar	33892256
S-Nitrosoglutathione,3TMS,isomer #1	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSN=O)C(=O)NCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2919.7	Semi standard non polar	33892256
S-Nitrosoglutathione,3TMS,isomer #1	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSN=O)C(=O)NCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2899.3	Standard non polar	33892256
S-Nitrosoglutathione,3TMS,isomer #1	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSN=O)C(=O)NCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	4852.3	Standard polar	33892256
S-Nitrosoglutathione,3TMS,isomer #10	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSN=O)C(=O)N(CC(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2926.4	Semi standard non polar	33892256
S-Nitrosoglutathione,3TMS,isomer #10	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSN=O)C(=O)N(CC(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2895.3	Standard non polar	33892256
S-Nitrosoglutathione,3TMS,isomer #10	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSN=O)C(=O)N(CC(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4678.3	Standard polar	33892256
S-Nitrosoglutathione,3TMS,isomer #11	C[Si](C)(C)OC(=O)[C@@H](N)CCC(=O)N([C@@H](CSN=O)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C	2833.7	Semi standard non polar	33892256
S-Nitrosoglutathione,3TMS,isomer #11	C[Si](C)(C)OC(=O)[C@@H](N)CCC(=O)N([C@@H](CSN=O)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C	2885.0	Standard non polar	33892256
S-Nitrosoglutathione,3TMS,isomer #11	C[Si](C)(C)OC(=O)[C@@H](N)CCC(=O)N([C@@H](CSN=O)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C	5167.9	Standard polar	33892256
S-Nitrosoglutathione,3TMS,isomer #12	C[Si](C)(C)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CSN=O)C(=O)NCC(=O)O	3001.5	Semi standard non polar	33892256
S-Nitrosoglutathione,3TMS,isomer #12	C[Si](C)(C)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CSN=O)C(=O)NCC(=O)O	2980.7	Standard non polar	33892256
S-Nitrosoglutathione,3TMS,isomer #12	C[Si](C)(C)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CSN=O)C(=O)NCC(=O)O	4850.2	Standard polar	33892256
S-Nitrosoglutathione,3TMS,isomer #13	C[Si](C)(C)N(CC(=O)O)C(=O)[C@H](CSN=O)NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3048.1	Semi standard non polar	33892256
S-Nitrosoglutathione,3TMS,isomer #13	C[Si](C)(C)N(CC(=O)O)C(=O)[C@H](CSN=O)NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2980.6	Standard non polar	33892256
S-Nitrosoglutathione,3TMS,isomer #13	C[Si](C)(C)N(CC(=O)O)C(=O)[C@H](CSN=O)NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	4761.2	Standard polar	33892256
S-Nitrosoglutathione,3TMS,isomer #14	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSN=O)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2880.9	Semi standard non polar	33892256
S-Nitrosoglutathione,3TMS,isomer #14	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSN=O)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2945.5	Standard non polar	33892256
S-Nitrosoglutathione,3TMS,isomer #14	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSN=O)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	4736.9	Standard polar	33892256
S-Nitrosoglutathione,3TMS,isomer #2	C[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSN=O)NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2818.7	Semi standard non polar	33892256
S-Nitrosoglutathione,3TMS,isomer #2	C[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSN=O)NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2867.9	Standard non polar	33892256
S-Nitrosoglutathione,3TMS,isomer #2	C[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSN=O)NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	5269.8	Standard polar	33892256
S-Nitrosoglutathione,3TMS,isomer #3	C[Si](C)(C)OC(=O)CNC(=O)[C@H](CSN=O)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2787.4	Semi standard non polar	33892256
S-Nitrosoglutathione,3TMS,isomer #3	C[Si](C)(C)OC(=O)CNC(=O)[C@H](CSN=O)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2888.9	Standard non polar	33892256
S-Nitrosoglutathione,3TMS,isomer #3	C[Si](C)(C)OC(=O)CNC(=O)[C@H](CSN=O)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	5295.8	Standard polar	33892256
S-Nitrosoglutathione,3TMS,isomer #4	C[Si](C)(C)OC(=O)CNC(=O)[C@H](CSN=O)NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3063.9	Semi standard non polar	33892256
S-Nitrosoglutathione,3TMS,isomer #4	C[Si](C)(C)OC(=O)CNC(=O)[C@H](CSN=O)NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2973.5	Standard non polar	33892256
S-Nitrosoglutathione,3TMS,isomer #4	C[Si](C)(C)OC(=O)CNC(=O)[C@H](CSN=O)NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	4888.0	Standard polar	33892256
S-Nitrosoglutathione,3TMS,isomer #5	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSN=O)C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2888.9	Semi standard non polar	33892256
S-Nitrosoglutathione,3TMS,isomer #5	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSN=O)C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2939.8	Standard non polar	33892256
S-Nitrosoglutathione,3TMS,isomer #5	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSN=O)C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	4822.0	Standard polar	33892256
S-Nitrosoglutathione,3TMS,isomer #6	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSN=O)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2929.5	Semi standard non polar	33892256
S-Nitrosoglutathione,3TMS,isomer #6	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSN=O)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2915.0	Standard non polar	33892256
S-Nitrosoglutathione,3TMS,isomer #6	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSN=O)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	4815.6	Standard polar	33892256
S-Nitrosoglutathione,3TMS,isomer #7	C[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSN=O)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	2831.7	Semi standard non polar	33892256
S-Nitrosoglutathione,3TMS,isomer #7	C[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSN=O)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	2928.2	Standard non polar	33892256
S-Nitrosoglutathione,3TMS,isomer #7	C[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSN=O)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	5416.5	Standard polar	33892256
S-Nitrosoglutathione,3TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N[C@@H](CSN=O)C(=O)NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3047.7	Semi standard non polar	33892256
S-Nitrosoglutathione,3TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N[C@@H](CSN=O)C(=O)NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2906.3	Standard non polar	33892256
S-Nitrosoglutathione,3TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N[C@@H](CSN=O)C(=O)NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	4846.5	Standard polar	33892256
S-Nitrosoglutathione,3TMS,isomer #9	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSN=O)C(=O)NCC(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2880.8	Semi standard non polar	33892256
S-Nitrosoglutathione,3TMS,isomer #9	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSN=O)C(=O)NCC(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2898.8	Standard non polar	33892256
S-Nitrosoglutathione,3TMS,isomer #9	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSN=O)C(=O)NCC(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4744.7	Standard polar	33892256
S-Nitrosoglutathione,4TMS,isomer #1	C[Si](C)(C)OC(=O)CNC(=O)[C@H](CSN=O)NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3046.7	Semi standard non polar	33892256
S-Nitrosoglutathione,4TMS,isomer #1	C[Si](C)(C)OC(=O)CNC(=O)[C@H](CSN=O)NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2972.3	Standard non polar	33892256
S-Nitrosoglutathione,4TMS,isomer #1	C[Si](C)(C)OC(=O)CNC(=O)[C@H](CSN=O)NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4370.8	Standard polar	33892256
S-Nitrosoglutathione,4TMS,isomer #10	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSN=O)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2866.9	Semi standard non polar	33892256
S-Nitrosoglutathione,4TMS,isomer #10	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSN=O)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2961.3	Standard non polar	33892256
S-Nitrosoglutathione,4TMS,isomer #10	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSN=O)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4141.5	Standard polar	33892256
S-Nitrosoglutathione,4TMS,isomer #11	C[Si](C)(C)N(CC(=O)O)C(=O)[C@H](CSN=O)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3020.6	Semi standard non polar	33892256
S-Nitrosoglutathione,4TMS,isomer #11	C[Si](C)(C)N(CC(=O)O)C(=O)[C@H](CSN=O)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3054.5	Standard non polar	33892256
S-Nitrosoglutathione,4TMS,isomer #11	C[Si](C)(C)N(CC(=O)O)C(=O)[C@H](CSN=O)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4288.0	Standard polar	33892256
S-Nitrosoglutathione,4TMS,isomer #2	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSN=O)C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2829.5	Semi standard non polar	33892256
S-Nitrosoglutathione,4TMS,isomer #2	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSN=O)C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2944.5	Standard non polar	33892256
S-Nitrosoglutathione,4TMS,isomer #2	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSN=O)C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4192.0	Standard polar	33892256
S-Nitrosoglutathione,4TMS,isomer #3	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSN=O)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2874.5	Semi standard non polar	33892256
S-Nitrosoglutathione,4TMS,isomer #3	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSN=O)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2934.3	Standard non polar	33892256
S-Nitrosoglutathione,4TMS,isomer #3	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSN=O)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4220.6	Standard polar	33892256
S-Nitrosoglutathione,4TMS,isomer #4	C[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSN=O)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2788.3	Semi standard non polar	33892256
S-Nitrosoglutathione,4TMS,isomer #4	C[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSN=O)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2924.3	Standard non polar	33892256
S-Nitrosoglutathione,4TMS,isomer #4	C[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSN=O)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4881.6	Standard polar	33892256
S-Nitrosoglutathione,4TMS,isomer #5	C[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSN=O)NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3042.6	Semi standard non polar	33892256
S-Nitrosoglutathione,4TMS,isomer #5	C[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSN=O)NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3013.6	Standard non polar	33892256
S-Nitrosoglutathione,4TMS,isomer #5	C[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSN=O)NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4320.1	Standard polar	33892256
S-Nitrosoglutathione,4TMS,isomer #6	C[Si](C)(C)OC(=O)CNC(=O)[C@H](CSN=O)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3003.3	Semi standard non polar	33892256
S-Nitrosoglutathione,4TMS,isomer #6	C[Si](C)(C)OC(=O)CNC(=O)[C@H](CSN=O)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3032.7	Standard non polar	33892256
S-Nitrosoglutathione,4TMS,isomer #6	C[Si](C)(C)OC(=O)CNC(=O)[C@H](CSN=O)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4312.5	Standard polar	33892256
S-Nitrosoglutathione,4TMS,isomer #7	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSN=O)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2870.5	Semi standard non polar	33892256
S-Nitrosoglutathione,4TMS,isomer #7	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSN=O)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2973.2	Standard non polar	33892256
S-Nitrosoglutathione,4TMS,isomer #7	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSN=O)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	4252.0	Standard polar	33892256
S-Nitrosoglutathione,4TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N([C@@H](CSN=O)C(=O)NCC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3018.1	Semi standard non polar	33892256
S-Nitrosoglutathione,4TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N([C@@H](CSN=O)C(=O)NCC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2984.0	Standard non polar	33892256
S-Nitrosoglutathione,4TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N([C@@H](CSN=O)C(=O)NCC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4296.7	Standard polar	33892256
S-Nitrosoglutathione,4TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N[C@@H](CSN=O)C(=O)N(CC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3055.8	Semi standard non polar	33892256
S-Nitrosoglutathione,4TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N[C@@H](CSN=O)C(=O)N(CC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2978.3	Standard non polar	33892256
S-Nitrosoglutathione,4TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N[C@@H](CSN=O)C(=O)N(CC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4255.2	Standard polar	33892256
S-Nitrosoglutathione,5TMS,isomer #1	C[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSN=O)NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2991.8	Semi standard non polar	33892256
S-Nitrosoglutathione,5TMS,isomer #1	C[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSN=O)NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3016.4	Standard non polar	33892256
S-Nitrosoglutathione,5TMS,isomer #1	C[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSN=O)NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3854.7	Standard polar	33892256
S-Nitrosoglutathione,5TMS,isomer #2	C[Si](C)(C)OC(=O)CNC(=O)[C@H](CSN=O)N(C(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2994.5	Semi standard non polar	33892256
S-Nitrosoglutathione,5TMS,isomer #2	C[Si](C)(C)OC(=O)CNC(=O)[C@H](CSN=O)N(C(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3025.7	Standard non polar	33892256
S-Nitrosoglutathione,5TMS,isomer #2	C[Si](C)(C)OC(=O)CNC(=O)[C@H](CSN=O)N(C(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3819.4	Standard polar	33892256
S-Nitrosoglutathione,5TMS,isomer #3	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSN=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	2809.0	Semi standard non polar	33892256
S-Nitrosoglutathione,5TMS,isomer #3	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSN=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	2993.1	Standard non polar	33892256
S-Nitrosoglutathione,5TMS,isomer #3	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSN=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	3688.3	Standard polar	33892256
S-Nitrosoglutathione,5TMS,isomer #4	C[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSN=O)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3009.8	Semi standard non polar	33892256
S-Nitrosoglutathione,5TMS,isomer #4	C[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSN=O)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3077.5	Standard non polar	33892256
S-Nitrosoglutathione,5TMS,isomer #4	C[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSN=O)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3860.3	Standard polar	33892256
S-Nitrosoglutathione,5TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N([C@@H](CSN=O)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3031.1	Semi standard non polar	33892256
S-Nitrosoglutathione,5TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N([C@@H](CSN=O)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3052.2	Standard non polar	33892256
S-Nitrosoglutathione,5TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N([C@@H](CSN=O)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3805.1	Standard polar	33892256
S-Nitrosoglutathione,6TMS,isomer #1	C[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSN=O)N(C(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2999.2	Semi standard non polar	33892256
S-Nitrosoglutathione,6TMS,isomer #1	C[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSN=O)N(C(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3082.7	Standard non polar	33892256
S-Nitrosoglutathione,6TMS,isomer #1	C[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSN=O)N(C(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3475.0	Standard polar	33892256
S-Nitrosoglutathione,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)[C@H](CSN=O)NC(=O)CC[C@H](N)C(=O)O	3135.6	Semi standard non polar	33892256
S-Nitrosoglutathione,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(=O)N[C@@H](CSN=O)C(=O)NCC(=O)O	3106.1	Semi standard non polar	33892256
S-Nitrosoglutathione,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSN=O)C(=O)NCC(=O)O)C(=O)O	3215.1	Semi standard non polar	33892256
S-Nitrosoglutathione,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)CC[C@H](N)C(=O)O)[C@@H](CSN=O)C(=O)NCC(=O)O	3130.5	Semi standard non polar	33892256
S-Nitrosoglutathione,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)[C@H](CSN=O)NC(=O)CC[C@H](N)C(=O)O	3170.3	Semi standard non polar	33892256
S-Nitrosoglutathione,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)[C@H](CSN=O)NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C	3324.9	Semi standard non polar	33892256
S-Nitrosoglutathione,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSN=O)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O	3414.0	Semi standard non polar	33892256
S-Nitrosoglutathione,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)[C@H](CSN=O)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C	3305.2	Semi standard non polar	33892256
S-Nitrosoglutathione,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSN=O)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3412.4	Semi standard non polar	33892256
S-Nitrosoglutathione,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSN=O)NC(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C	3344.5	Semi standard non polar	33892256
S-Nitrosoglutathione,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)[C@H](CSN=O)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C	3317.0	Semi standard non polar	33892256
S-Nitrosoglutathione,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSN=O)C(=O)NCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3366.0	Semi standard non polar	33892256
S-Nitrosoglutathione,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(=O)N([C@@H](CSN=O)C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C	3301.5	Semi standard non polar	33892256
S-Nitrosoglutathione,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(=O)N[C@@H](CSN=O)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	3334.2	Semi standard non polar	33892256
S-Nitrosoglutathione,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N([C@@H](CCC(=O)N[C@@H](CSN=O)C(=O)NCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	3525.4	Semi standard non polar	33892256
S-Nitrosoglutathione,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSN=O)C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O	3398.4	Semi standard non polar	33892256
S-Nitrosoglutathione,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSN=O)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3609.6	Semi standard non polar	33892256
S-Nitrosoglutathione,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSN=O)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3392.1	Standard non polar	33892256
S-Nitrosoglutathione,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSN=O)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4525.9	Standard polar	33892256
S-Nitrosoglutathione,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSN=O)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3589.4	Semi standard non polar	33892256
S-Nitrosoglutathione,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSN=O)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3383.7	Standard non polar	33892256
S-Nitrosoglutathione,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSN=O)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4461.0	Standard polar	33892256
S-Nitrosoglutathione,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(=O)N([C@@H](CSN=O)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3509.8	Semi standard non polar	33892256
S-Nitrosoglutathione,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(=O)N([C@@H](CSN=O)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3378.0	Standard non polar	33892256
S-Nitrosoglutathione,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(=O)N([C@@H](CSN=O)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4899.3	Standard polar	33892256
S-Nitrosoglutathione,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)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@@H](CSN=O)C(=O)NCC(=O)O	3713.7	Semi standard non polar	33892256
S-Nitrosoglutathione,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)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@@H](CSN=O)C(=O)NCC(=O)O	3445.9	Standard non polar	33892256
S-Nitrosoglutathione,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)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@@H](CSN=O)C(=O)NCC(=O)O	4543.1	Standard polar	33892256
S-Nitrosoglutathione,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)[C@H](CSN=O)NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3713.0	Semi standard non polar	33892256
S-Nitrosoglutathione,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)[C@H](CSN=O)NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3445.3	Standard non polar	33892256
S-Nitrosoglutathione,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)[C@H](CSN=O)NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4523.2	Standard polar	33892256
S-Nitrosoglutathione,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSN=O)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3564.7	Semi standard non polar	33892256
S-Nitrosoglutathione,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSN=O)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3415.3	Standard non polar	33892256
S-Nitrosoglutathione,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSN=O)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4501.0	Standard polar	33892256
S-Nitrosoglutathione,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSN=O)NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3546.4	Semi standard non polar	33892256
S-Nitrosoglutathione,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSN=O)NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3384.7	Standard non polar	33892256
S-Nitrosoglutathione,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSN=O)NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4965.9	Standard polar	33892256
S-Nitrosoglutathione,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)[C@H](CSN=O)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3528.6	Semi standard non polar	33892256
S-Nitrosoglutathione,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)[C@H](CSN=O)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3383.7	Standard non polar	33892256
S-Nitrosoglutathione,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)[C@H](CSN=O)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4959.3	Standard polar	33892256
S-Nitrosoglutathione,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)[C@H](CSN=O)NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3738.8	Semi standard non polar	33892256
S-Nitrosoglutathione,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)[C@H](CSN=O)NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3442.3	Standard non polar	33892256
S-Nitrosoglutathione,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)[C@H](CSN=O)NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4575.7	Standard polar	33892256
S-Nitrosoglutathione,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSN=O)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3592.7	Semi standard non polar	33892256
S-Nitrosoglutathione,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSN=O)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3419.4	Standard non polar	33892256
S-Nitrosoglutathione,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSN=O)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4513.6	Standard polar	33892256
S-Nitrosoglutathione,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSN=O)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3610.3	Semi standard non polar	33892256
S-Nitrosoglutathione,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSN=O)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3416.2	Standard non polar	33892256
S-Nitrosoglutathione,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSN=O)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4535.6	Standard polar	33892256
S-Nitrosoglutathione,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSN=O)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3527.0	Semi standard non polar	33892256
S-Nitrosoglutathione,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSN=O)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3423.4	Standard non polar	33892256
S-Nitrosoglutathione,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSN=O)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5060.0	Standard polar	33892256
S-Nitrosoglutathione,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=O)N[C@@H](CSN=O)C(=O)NCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3727.8	Semi standard non polar	33892256
S-Nitrosoglutathione,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=O)N[C@@H](CSN=O)C(=O)NCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3403.6	Standard non polar	33892256
S-Nitrosoglutathione,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=O)N[C@@H](CSN=O)C(=O)NCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4562.7	Standard polar	33892256
S-Nitrosoglutathione,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSN=O)C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3568.2	Semi standard non polar	33892256
S-Nitrosoglutathione,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSN=O)C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3385.5	Standard non polar	33892256
S-Nitrosoglutathione,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSN=O)C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4470.7	Standard polar	33892256
S-Nitrosoglutathione,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)[C@H](CSN=O)NC(=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	3942.5	Semi standard non polar	33892256
S-Nitrosoglutathione,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)[C@H](CSN=O)NC(=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	3575.0	Standard non polar	33892256
S-Nitrosoglutathione,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)[C@H](CSN=O)NC(=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	4250.8	Standard polar	33892256
S-Nitrosoglutathione,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSN=O)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3745.6	Semi standard non polar	33892256
S-Nitrosoglutathione,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSN=O)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3543.7	Standard non polar	33892256
S-Nitrosoglutathione,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSN=O)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4163.1	Standard polar	33892256
S-Nitrosoglutathione,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)[C@H](CSN=O)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3906.8	Semi standard non polar	33892256
S-Nitrosoglutathione,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)[C@H](CSN=O)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3616.7	Standard non polar	33892256
S-Nitrosoglutathione,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)[C@H](CSN=O)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4249.4	Standard polar	33892256
S-Nitrosoglutathione,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSN=O)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3766.9	Semi standard non polar	33892256
S-Nitrosoglutathione,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSN=O)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3539.7	Standard non polar	33892256
S-Nitrosoglutathione,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSN=O)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4153.1	Standard polar	33892256
S-Nitrosoglutathione,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSN=O)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3783.4	Semi standard non polar	33892256
S-Nitrosoglutathione,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSN=O)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3547.8	Standard non polar	33892256
S-Nitrosoglutathione,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSN=O)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4187.0	Standard polar	33892256
S-Nitrosoglutathione,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSN=O)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3729.6	Semi standard non polar	33892256
S-Nitrosoglutathione,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSN=O)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3544.0	Standard non polar	33892256
S-Nitrosoglutathione,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSN=O)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4666.5	Standard polar	33892256
S-Nitrosoglutathione,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSN=O)NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3938.7	Semi standard non polar	33892256
S-Nitrosoglutathione,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSN=O)NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3608.5	Standard non polar	33892256
S-Nitrosoglutathione,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSN=O)NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4245.2	Standard polar	33892256
S-Nitrosoglutathione,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)[C@H](CSN=O)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3939.7	Semi standard non polar	33892256
S-Nitrosoglutathione,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)[C@H](CSN=O)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3600.6	Standard non polar	33892256
S-Nitrosoglutathione,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)[C@H](CSN=O)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4222.9	Standard polar	33892256
S-Nitrosoglutathione,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSN=O)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3778.2	Semi standard non polar	33892256
S-Nitrosoglutathione,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSN=O)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3569.2	Standard non polar	33892256
S-Nitrosoglutathione,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSN=O)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4224.2	Standard polar	33892256
S-Nitrosoglutathione,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=O)N([C@@H](CSN=O)C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3936.3	Semi standard non polar	33892256
S-Nitrosoglutathione,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=O)N([C@@H](CSN=O)C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3577.0	Standard non polar	33892256
S-Nitrosoglutathione,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=O)N([C@@H](CSN=O)C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4220.6	Standard polar	33892256
S-Nitrosoglutathione,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=O)N[C@@H](CSN=O)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3929.9	Semi standard non polar	33892256
S-Nitrosoglutathione,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=O)N[C@@H](CSN=O)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3580.8	Standard non polar	33892256
S-Nitrosoglutathione,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=O)N[C@@H](CSN=O)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4218.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - S-Nitrosoglutathione GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-7492000000-b8047614ec6fd11afa64	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - S-Nitrosoglutathione GC-MS (2 TMS) - 70eV, Positive	splash10-00rl-9221500000-4b61aaeb02d9e9a1ce8f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - S-Nitrosoglutathione GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - S-Nitrosoglutathione 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-Nitrosoglutathione 10V, Positive-QTOF	splash10-05mx-2195000000-a563223d38cc871e075e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-Nitrosoglutathione 20V, Positive-QTOF	splash10-0a7i-5690000000-602911e49e2773fc604a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-Nitrosoglutathione 40V, Positive-QTOF	splash10-0a4i-6910000000-ec94284144a3d795c058	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-Nitrosoglutathione 10V, Negative-QTOF	splash10-00kr-1069000000-64cab5a8bb487605b5dd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-Nitrosoglutathione 20V, Negative-QTOF	splash10-07p0-5494000000-a77a2e8025c498cc7bd4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-Nitrosoglutathione 40V, Negative-QTOF	splash10-022c-9400000000-3a9e24cebbb82d680c46	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-Nitrosoglutathione 10V, Positive-QTOF	splash10-0a4r-0139000000-a465a5f3cb9aeab17961	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-Nitrosoglutathione 20V, Positive-QTOF	splash10-03fr-0961000000-b3a2bbbe2a8374ddba48	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-Nitrosoglutathione 40V, Positive-QTOF	splash10-001i-9700000000-7c8a8435959ceff23bf0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-Nitrosoglutathione 10V, Negative-QTOF	splash10-0fe0-0469000000-67ad5cd47cd93ab5f965	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-Nitrosoglutathione 20V, Negative-QTOF	splash10-03di-9721000000-069b0ee7c891f9f28469	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-Nitrosoglutathione 40V, Negative-QTOF	splash10-03di-9400000000-5343c1d557eb50ff2bb5	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Cerebrospinal Fluid (CSF)

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Cerebrospinal Fluid (CSF)	Detected and Quantified	1.42 +/- 0.11 uM	Not Specified	Not Specified	Normal	12500091	details
Cerebrospinal Fluid (CSF)	Detected and Quantified	0.99 +/- 0.09 uM	Children (1-13 years old)	Not Specified	Normal	12500091	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Cerebrospinal Fluid (CSF)	Detected and Quantified	0.86 +/- 0.04 uM	Children (1-13 years old)	Not Specified	Traumatic brain injury (TBI)	12500091	details
Cerebrospinal Fluid (CSF)	Detected and Quantified	0.42 +/- 0.02 uM	Children (1-13 years old)	Not Specified	Traumatic brain injury (TBI)	12500091	details

Associated Disorders and Diseases

Disease References

Head injury
Bayir H, Kochanek PM, Liu SX, Arroyo A, Osipov A, Jiang J, Wisniewski S, Adelson PD, Graham SH, Kagan VE: Increased S-nitrosothiols and S-nitrosoalbumin in cerebrospinal fluid after severe traumatic brain injury in infants and children: indirect association with intracranial pressure. J Cereb Blood Flow Metab. 2003 Jan;23(1):51-61. [PubMed:12500091 ]

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023390

KNApSAcK ID

Not Available

Chemspider ID

94647

KEGG Compound ID

Not Available

BioCyc ID

S-NITROSOGLUTATHIONE

BiGG ID

Not Available

Wikipedia Link

S-Nitrosoglutathione

METLIN ID

Not Available

PubChem Compound

104858

PDB ID

Not Available

ChEBI ID

50091

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

antoni, Carlo; Bianchi, Maria A.; Beretta, Giuseppe. Stability of nitroso derivatives (nitrosothiols, nitrosophenols, and nitrosohemoglobin) at alkaline pH. Industrie Alimentari (Pinerolo, Italy) (1975), 14(7-8), 79-81.

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Richardson G, Benjamin N: Potential therapeutic uses for S-nitrosothiols. Clin Sci (Lond). 2002 Jan;102(1):99-105. [PubMed:11749666 ]
Carver DJ, Gaston B, Deronde K, Palmer LA: Akt-mediated activation of HIF-1 in pulmonary vascular endothelial cells by S-nitrosoglutathione. Am J Respir Cell Mol Biol. 2007 Sep;37(3):255-63. Epub 2007 May 31. [PubMed:17541013 ]
Gaston B, Singel D, Doctor A, Stamler JS: S-nitrosothiol signaling in respiratory biology. Am J Respir Crit Care Med. 2006 Jun 1;173(11):1186-93. Epub 2006 Mar 9. [PubMed:16528016 ]

Showing metabocard for S-Nitrosoglutathione (HMDB0004645)

MOL for HMDB0004645 (S-Nitrosoglutathione)

3D MOL for HMDB0004645 (S-Nitrosoglutathione)

3D SDF for HMDB0004645 (S-Nitrosoglutathione)

3D-SDF for HMDB0004645 (S-Nitrosoglutathione)

PDB for HMDB0004645 (S-Nitrosoglutathione)

3D PDB for HMDB0004645 (S-Nitrosoglutathione)

SMILES for HMDB0004645 (S-Nitrosoglutathione)

INCHI for HMDB0004645 (S-Nitrosoglutathione)

Structure for HMDB0004645 (S-Nitrosoglutathione)

3D Structure for HMDB0004645 (S-Nitrosoglutathione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra