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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 10:07:50 UTC

Update Date

2021-09-24 10:07:50 UTC

HMDB ID

HMDB0304484

Secondary Accession Numbers

None

Metabolite Identification

Common Name

selenodiglutathione

Description

Selenodiglutathione, also known as gssesg, is a member of the class of 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. Selenodiglutathione is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). Selenodiglutathione can be found in a number of food items such as broad bean, common sage, agave, and babassu palm, which makes selenodiglutathione a potential biomarker for the consumption of these food products. Selenodiglutathione may be a unique E.coli metabolite.

Structure

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

 
  Mrv0541 07251213592D          
 
 41 40  0  0  1  0            999 V2000
   12.9252   -8.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6363   -8.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3474   -8.1567    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1003   -8.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8114   -8.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5643   -8.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2754   -8.1567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9865   -8.5750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.7395   -8.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4506   -8.5750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1617   -8.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9146   -8.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6257   -8.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6363   -9.4116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5643   -9.4116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3474   -7.3201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9865   -9.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7395   -7.3201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9146   -9.4116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2754   -9.8299    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.6937  -10.5409    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
   17.2754  -11.2520    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.0284  -11.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0284  -12.5487    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.7395  -12.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2754  -12.9670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4506  -12.5487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1617  -12.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8728  -12.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7395  -13.8036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5838  -12.9252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8728  -11.6703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5643  -12.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8533  -12.9670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5643  -11.6703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1422  -12.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4311  -12.9670    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7200  -12.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4311  -13.8036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0089  -12.9252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7200  -11.6703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  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
  2 14  2  0  0  0  0
  6 15  2  0  0  0  0
  3 16  1  0  0  0  0
  8 17  1  6  0  0  0
  9 18  2  0  0  0  0
 12 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25 30  2  0  0  0  0
 29 31  1  0  0  0  0
 29 32  2  0  0  0  0
 26 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  2  0  0  0  0
 22 21  1  0  0  0  0
M  END

HMDB0304484
     RDKit          3D
selenodiglutathione
 73 72  0  0  0  0  0  0  0  0999 V2000
   -3.3864    0.9651   -2.8421 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6384    1.6298   -2.8021 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2412    1.8588   -1.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5239    0.6152   -0.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3017   -0.0981   -0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1826    0.4272   -0.4617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3932   -1.4278    0.1889 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1358   -2.0832    0.5450 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9973   -1.9731    2.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4460   -2.7538    2.5492 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2259   -1.5003    1.6718 Se  0  0  0  0  0  2  0  0  0  0  0  0
   -0.4400    0.6411    1.7191 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7731    1.6504    2.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0371    1.7645    1.7849 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6129    0.4637    1.5706 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0938    0.0857    0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9653    0.9499   -0.6478 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6852   -1.2408    0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3804   -1.5367   -1.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5749   -0.6772   -1.3713 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3764    0.7281   -1.4273 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3249   -1.1402   -2.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6793   -0.2812   -3.4104 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6003   -2.4850   -2.7512 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0481    2.6073    2.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1726    2.1834    2.8641 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6881    3.9398    2.8372 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6221    4.7982    3.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0556    6.1346    3.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9057    6.3978    3.3752 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7902    7.1033    4.4296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2416   -3.5218    0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3861   -4.0006   -0.1215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1814   -4.4503    0.2861 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4051   -5.8526   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9149   -6.0705   -1.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1209   -5.1410   -2.1877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1785   -7.3825   -1.8197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5305    2.9773   -3.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5577    3.6712   -3.5472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3216    3.3754   -3.9506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5540    1.6120   -2.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2680    0.3770   -3.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3529    0.9933   -3.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1521    2.5095   -1.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4939    2.4425   -0.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1075    0.8754    0.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2074   -0.0648   -1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2686   -1.9314    0.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2845   -1.5632    0.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8342   -2.5210    2.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9786   -0.8977    2.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0481    1.1207    3.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3671    2.6600    2.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9033    2.2915    0.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6816   -0.2041    2.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4395   -1.3611    0.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8847   -2.0144    0.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6819   -1.4993   -2.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7463   -2.5990   -1.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2554   -0.8722   -0.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0192    1.1268   -2.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6900    1.2182   -0.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0632   -3.0008   -2.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540    4.3227    2.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5004    4.9087    2.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9841    4.3008    4.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7489    6.9248    4.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2070   -4.1283    0.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1536   -6.2791    0.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4631   -6.4255    0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5831   -8.0023   -1.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9462    4.3291   -3.8892 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  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
 14 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
  8 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
  2 39  1  0
 39 40  2  0
 39 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  6
  3 45  1  0
  3 46  1  0
  4 47  1  0
  4 48  1  0
  7 49  1  0
  8 50  1  6
  9 51  1  0
  9 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  6
 15 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  1
 21 62  1  0
 21 63  1  0
 24 64  1  0
 27 65  1  0
 28 66  1  0
 28 67  1  0
 31 68  1  0
 34 69  1  0
 35 70  1  0
 35 71  1  0
 38 72  1  0
 41 73  1  0
M  END

 
  Mrv0541 07251213592D          
 
 41 40  0  0  1  0            999 V2000
   12.9252   -8.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6363   -8.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3474   -8.1567    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1003   -8.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8114   -8.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5643   -8.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2754   -8.1567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9865   -8.5750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.7395   -8.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4506   -8.5750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1617   -8.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9146   -8.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6257   -8.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6363   -9.4116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5643   -9.4116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3474   -7.3201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9865   -9.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7395   -7.3201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9146   -9.4116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2754   -9.8299    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.6937  -10.5409    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
   17.2754  -11.2520    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.0284  -11.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0284  -12.5487    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.7395  -12.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2754  -12.9670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4506  -12.5487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1617  -12.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8728  -12.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7395  -13.8036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5838  -12.9252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8728  -11.6703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5643  -12.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8533  -12.9670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5643  -11.6703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1422  -12.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4311  -12.9670    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7200  -12.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4311  -13.8036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0089  -12.9252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7200  -11.6703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  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
  2 14  2  0  0  0  0
  6 15  2  0  0  0  0
  3 16  1  0  0  0  0
  8 17  1  6  0  0  0
  9 18  2  0  0  0  0
 12 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25 30  2  0  0  0  0
 29 31  1  0  0  0  0
 29 32  2  0  0  0  0
 26 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  2  0  0  0  0
 22 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304484

> <DATABASE_NAME>
hmdb

> <SMILES>
N[C@@H](CCC(=O)N[C@@H](CS[Se]SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)C(=O)NCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H32N6O12S2Se/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-41-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1

> <INCHI_KEY>
GJEZZQVPWMCGSB-BJDJZHNGSA-N

> <FORMULA>
C20H32N6O12S2Se

> <MOLECULAR_WEIGHT>
691.59

> <EXACT_MASS>
692.068483726

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
59.37507414290559

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.47

> <JCHEM_LOGP>
-10.929951401130888

> <ALOGPS_LOGS>
-2.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
1.5314635460915405

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9446722200258204

> <JCHEM_PKA_STRONGEST_BASIC>
9.613010299146696

> <JCHEM_POLAR_SURFACE_AREA>
317.64

> <JCHEM_REFRACTIVITY>
149.76930000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-{[(1R)-2-[({[(2R)-2-[(4S)-4-amino-4-carboxybutanamido]-2-(carboxymethylcarbamoyl)ethyl]sulfanyl}selanyl)sulfanyl]-1-(carboxymethylcarbamoyl)ethyl]carbamoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304484
     RDKit          3D
selenodiglutathione
 73 72  0  0  0  0  0  0  0  0999 V2000
   -3.3864    0.9651   -2.8421 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6384    1.6298   -2.8021 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2412    1.8588   -1.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5239    0.6152   -0.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3017   -0.0981   -0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1826    0.4272   -0.4617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3932   -1.4278    0.1889 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1358   -2.0832    0.5450 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9973   -1.9731    2.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4460   -2.7538    2.5492 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2259   -1.5003    1.6718 Se  0  0  0  0  0  2  0  0  0  0  0  0
   -0.4400    0.6411    1.7191 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7731    1.6504    2.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0371    1.7645    1.7849 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6129    0.4637    1.5706 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0938    0.0857    0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9653    0.9499   -0.6478 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6852   -1.2408    0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3804   -1.5367   -1.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5749   -0.6772   -1.3713 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3764    0.7281   -1.4273 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3249   -1.1402   -2.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6793   -0.2812   -3.4104 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6003   -2.4850   -2.7512 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0481    2.6073    2.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1726    2.1834    2.8641 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6881    3.9398    2.8372 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6221    4.7982    3.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0556    6.1346    3.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9057    6.3978    3.3752 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7902    7.1033    4.4296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2416   -3.5218    0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3861   -4.0006   -0.1215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1814   -4.4503    0.2861 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4051   -5.8526   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9149   -6.0705   -1.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1209   -5.1410   -2.1877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1785   -7.3825   -1.8197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5305    2.9773   -3.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5577    3.6712   -3.5472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3216    3.3754   -3.9506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5540    1.6120   -2.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2680    0.3770   -3.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3529    0.9933   -3.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1521    2.5095   -1.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4939    2.4425   -0.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1075    0.8754    0.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2074   -0.0648   -1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2686   -1.9314    0.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2845   -1.5632    0.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8342   -2.5210    2.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9786   -0.8977    2.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0481    1.1207    3.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3671    2.6600    2.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9033    2.2915    0.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6816   -0.2041    2.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4395   -1.3611    0.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8847   -2.0144    0.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6819   -1.4993   -2.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7463   -2.5990   -1.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2554   -0.8722   -0.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0192    1.1268   -2.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6900    1.2182   -0.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0632   -3.0008   -2.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540    4.3227    2.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5004    4.9087    2.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9841    4.3008    4.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7489    6.9248    4.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2070   -4.1283    0.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1536   -6.2791    0.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4631   -6.4255    0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5831   -8.0023   -1.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9462    4.3291   -3.8892 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  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
 14 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
  8 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
  2 39  1  0
 39 40  2  0
 39 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  6
  3 45  1  0
  3 46  1  0
  4 47  1  0
  4 48  1  0
  7 49  1  0
  8 50  1  6
  9 51  1  0
  9 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  6
 15 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  1
 21 62  1  0
 21 63  1  0
 24 64  1  0
 27 65  1  0
 28 66  1  0
 28 67  1  0
 31 68  1  0
 34 69  1  0
 35 70  1  0
 35 71  1  0
 38 72  1  0
 41 73  1  0
M  END

HEADER    PROTEIN                                 25-JUL-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-JUL-12         0                                  
HETATM    1  O   UNK     0      24.127 -15.226   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      25.454 -16.007   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      26.782 -15.226   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      28.187 -16.007   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      29.515 -15.226   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      30.920 -16.007   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      32.247 -15.226   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      33.575 -16.007   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      34.980 -15.226   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      36.308 -16.007   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      37.635 -15.226   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      39.041 -16.007   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      40.368 -15.226   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      25.454 -17.568   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      30.920 -17.568   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      26.782 -13.664   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      33.575 -17.568   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      34.980 -13.664   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      39.041 -17.568   0.000  0.00  0.00           O+0
HETATM   20  S   UNK     0      32.247 -18.349   0.000  0.00  0.00           S+0
HETATM   21 Se   UNK     0      33.028 -19.676   0.000  0.00  0.00          Se+0
HETATM   22  S   UNK     0      32.247 -21.004   0.000  0.00  0.00           S+0
HETATM   23  C   UNK     0      33.653 -21.863   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      33.653 -23.424   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      34.980 -24.127   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      32.247 -24.205   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0      36.308 -23.424   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      37.635 -24.127   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      38.962 -23.424   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      34.980 -25.767   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      40.290 -24.127   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      38.962 -21.785   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      30.920 -23.424   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      29.593 -24.205   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      30.920 -21.785   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      28.265 -23.424   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      26.938 -24.205   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      25.611 -23.424   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0      26.938 -25.767   0.000  0.00  0.00           N+0
HETATM   40  O   UNK     0      24.283 -24.127   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      25.611 -21.785   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4   16                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   15                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   17                                                  
CONECT    9    8   10   18                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   19                                                  
CONECT   13   12                                                            
CONECT   14    2                                                            
CONECT   15    6                                                            
CONECT   16    3                                                            
CONECT   17    8   20                                                       
CONECT   18    9                                                            
CONECT   19   12                                                            
CONECT   20   17   21                                                       
CONECT   21   20   22                                                       
CONECT   22   23   21                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24   27   30                                                  
CONECT   26   24   33                                                       
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   31   32                                                  
CONECT   30   25                                                            
CONECT   31   29                                                            
CONECT   32   29                                                            
CONECT   33   26   34   35                                                  
CONECT   34   33   36                                                       
CONECT   35   33                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37   40   41                                                  
CONECT   39   37                                                            
CONECT   40   38                                                            
CONECT   41   38                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   80    0
END

COMPND    HMDB0304484
HETATM    1  N1  UNL     1      -3.386   0.965  -2.842  1.00  0.00           N  
HETATM    2  C1  UNL     1      -4.638   1.630  -2.802  1.00  0.00           C  
HETATM    3  C2  UNL     1      -5.241   1.859  -1.478  1.00  0.00           C  
HETATM    4  C3  UNL     1      -5.524   0.615  -0.715  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.302  -0.098  -0.337  1.00  0.00           C  
HETATM    6  O1  UNL     1      -3.183   0.427  -0.462  1.00  0.00           O  
HETATM    7  N2  UNL     1      -4.393  -1.428   0.189  1.00  0.00           N  
HETATM    8  C5  UNL     1      -3.136  -2.083   0.545  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.997  -1.973   2.089  1.00  0.00           C  
HETATM   10  S1  UNL     1      -1.446  -2.754   2.549  1.00  0.00           S  
HETATM   11 SE1  UNL     1       0.226  -1.500   1.672  1.00  0.00          SE  
HETATM   12  S2  UNL     1      -0.440   0.641   1.719  1.00  0.00           S  
HETATM   13  C7  UNL     1       0.773   1.650   2.579  1.00  0.00           C  
HETATM   14  C8  UNL     1       2.037   1.764   1.785  1.00  0.00           C  
HETATM   15  N3  UNL     1       2.613   0.464   1.571  1.00  0.00           N  
HETATM   16  C9  UNL     1       3.094   0.086   0.266  1.00  0.00           C  
HETATM   17  O2  UNL     1       2.965   0.950  -0.648  1.00  0.00           O  
HETATM   18  C10 UNL     1       3.685  -1.241   0.106  1.00  0.00           C  
HETATM   19  C11 UNL     1       4.380  -1.537  -1.166  1.00  0.00           C  
HETATM   20  C12 UNL     1       5.575  -0.677  -1.371  1.00  0.00           C  
HETATM   21  N4  UNL     1       5.376   0.728  -1.427  1.00  0.00           N  
HETATM   22  C13 UNL     1       6.325  -1.140  -2.583  1.00  0.00           C  
HETATM   23  O3  UNL     1       6.679  -0.281  -3.410  1.00  0.00           O  
HETATM   24  O4  UNL     1       6.600  -2.485  -2.751  1.00  0.00           O  
HETATM   25  C14 UNL     1       3.048   2.607   2.523  1.00  0.00           C  
HETATM   26  O5  UNL     1       4.173   2.183   2.864  1.00  0.00           O  
HETATM   27  N5  UNL     1       2.688   3.940   2.837  1.00  0.00           N  
HETATM   28  C15 UNL     1       3.622   4.798   3.548  1.00  0.00           C  
HETATM   29  C16 UNL     1       3.056   6.135   3.775  1.00  0.00           C  
HETATM   30  O6  UNL     1       1.906   6.398   3.375  1.00  0.00           O  
HETATM   31  O7  UNL     1       3.790   7.103   4.430  1.00  0.00           O  
HETATM   32  C17 UNL     1      -3.242  -3.522   0.234  1.00  0.00           C  
HETATM   33  O8  UNL     1      -4.386  -4.001  -0.121  1.00  0.00           O  
HETATM   34  N6  UNL     1      -2.181  -4.450   0.286  1.00  0.00           N  
HETATM   35  C18 UNL     1      -2.405  -5.853  -0.024  1.00  0.00           C  
HETATM   36  C19 UNL     1      -2.915  -6.071  -1.393  1.00  0.00           C  
HETATM   37  O9  UNL     1      -3.121  -5.141  -2.188  1.00  0.00           O  
HETATM   38  O10 UNL     1      -3.178  -7.382  -1.820  1.00  0.00           O  
HETATM   39  C20 UNL     1      -4.530   2.977  -3.469  1.00  0.00           C  
HETATM   40  O11 UNL     1      -5.558   3.671  -3.547  1.00  0.00           O  
HETATM   41  O12 UNL     1      -3.322   3.375  -3.951  1.00  0.00           O  
HETATM   42  H1  UNL     1      -2.554   1.612  -2.837  1.00  0.00           H  
HETATM   43  H2  UNL     1      -3.268   0.377  -3.709  1.00  0.00           H  
HETATM   44  H3  UNL     1      -5.353   0.993  -3.434  1.00  0.00           H  
HETATM   45  H4  UNL     1      -6.152   2.510  -1.514  1.00  0.00           H  
HETATM   46  H5  UNL     1      -4.494   2.443  -0.842  1.00  0.00           H  
HETATM   47  H6  UNL     1      -6.108   0.875   0.233  1.00  0.00           H  
HETATM   48  H7  UNL     1      -6.207  -0.065  -1.319  1.00  0.00           H  
HETATM   49  H8  UNL     1      -5.269  -1.931   0.322  1.00  0.00           H  
HETATM   50  H9  UNL     1      -2.284  -1.563   0.149  1.00  0.00           H  
HETATM   51  H10 UNL     1      -3.834  -2.521   2.567  1.00  0.00           H  
HETATM   52  H11 UNL     1      -2.979  -0.898   2.360  1.00  0.00           H  
HETATM   53  H12 UNL     1       1.048   1.121   3.535  1.00  0.00           H  
HETATM   54  H13 UNL     1       0.367   2.660   2.845  1.00  0.00           H  
HETATM   55  H14 UNL     1       1.903   2.291   0.805  1.00  0.00           H  
HETATM   56  H15 UNL     1       2.682  -0.204   2.358  1.00  0.00           H  
HETATM   57  H16 UNL     1       4.440  -1.361   0.930  1.00  0.00           H  
HETATM   58  H17 UNL     1       2.885  -2.014   0.315  1.00  0.00           H  
HETATM   59  H18 UNL     1       3.682  -1.499  -2.040  1.00  0.00           H  
HETATM   60  H19 UNL     1       4.746  -2.599  -1.124  1.00  0.00           H  
HETATM   61  H20 UNL     1       6.255  -0.872  -0.496  1.00  0.00           H  
HETATM   62  H21 UNL     1       6.019   1.127  -2.175  1.00  0.00           H  
HETATM   63  H22 UNL     1       5.690   1.218  -0.533  1.00  0.00           H  
HETATM   64  H23 UNL     1       7.063  -3.001  -2.013  1.00  0.00           H  
HETATM   65  H24 UNL     1       1.754   4.323   2.566  1.00  0.00           H  
HETATM   66  H25 UNL     1       4.500   4.909   2.883  1.00  0.00           H  
HETATM   67  H26 UNL     1       3.984   4.301   4.470  1.00  0.00           H  
HETATM   68  H27 UNL     1       4.749   6.925   4.695  1.00  0.00           H  
HETATM   69  H28 UNL     1      -1.207  -4.128   0.537  1.00  0.00           H  
HETATM   70  H29 UNL     1      -3.154  -6.279   0.687  1.00  0.00           H  
HETATM   71  H30 UNL     1      -1.463  -6.425   0.119  1.00  0.00           H  
HETATM   72  H31 UNL     1      -3.583  -8.002  -1.130  1.00  0.00           H  
HETATM   73  H32 UNL     1      -2.946   4.329  -3.889  1.00  0.00           H  
CONECT    1    2   42   43
CONECT    2    3   39   44
CONECT    3    4   45   46
CONECT    4    5   47   48
CONECT    5    6    6    7
CONECT    7    8   49
CONECT    8    9   32   50
CONECT    9   10   51   52
CONECT   10   11
CONECT   11   12
CONECT   12   13
CONECT   13   14   53   54
CONECT   14   15   25   55
CONECT   15   16   56
CONECT   16   17   17   18
CONECT   18   19   57   58
CONECT   19   20   59   60
CONECT   20   21   22   61
CONECT   21   62   63
CONECT   22   23   23   24
CONECT   24   64
CONECT   25   26   26   27
CONECT   27   28   65
CONECT   28   29   66   67
CONECT   29   30   30   31
CONECT   31   68
CONECT   32   33   33   34
CONECT   34   35   69
CONECT   35   36   70   71
CONECT   36   37   37   38
CONECT   38   72
CONECT   39   40   40   41
CONECT   41   73
END

HMDB0304484
     RDKit          3D
selenodiglutathione
 73 72  0  0  0  0  0  0  0  0999 V2000
   -3.3864    0.9651   -2.8421 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6384    1.6298   -2.8021 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2412    1.8588   -1.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5239    0.6152   -0.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3017   -0.0981   -0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1826    0.4272   -0.4617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3932   -1.4278    0.1889 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1358   -2.0832    0.5450 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9973   -1.9731    2.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4460   -2.7538    2.5492 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2259   -1.5003    1.6718 Se  0  0  0  0  0  2  0  0  0  0  0  0
   -0.4400    0.6411    1.7191 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7731    1.6504    2.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0371    1.7645    1.7849 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6129    0.4637    1.5706 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0938    0.0857    0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9653    0.9499   -0.6478 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6852   -1.2408    0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3804   -1.5367   -1.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5749   -0.6772   -1.3713 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3764    0.7281   -1.4273 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3249   -1.1402   -2.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6793   -0.2812   -3.4104 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6003   -2.4850   -2.7512 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0481    2.6073    2.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1726    2.1834    2.8641 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6881    3.9398    2.8372 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6221    4.7982    3.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0556    6.1346    3.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9057    6.3978    3.3752 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7902    7.1033    4.4296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2416   -3.5218    0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3861   -4.0006   -0.1215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1814   -4.4503    0.2861 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4051   -5.8526   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9149   -6.0705   -1.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1209   -5.1410   -2.1877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1785   -7.3825   -1.8197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5305    2.9773   -3.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5577    3.6712   -3.5472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3216    3.3754   -3.9506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5540    1.6120   -2.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2680    0.3770   -3.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3529    0.9933   -3.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1521    2.5095   -1.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4939    2.4425   -0.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1075    0.8754    0.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2074   -0.0648   -1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2686   -1.9314    0.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2845   -1.5632    0.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8342   -2.5210    2.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9786   -0.8977    2.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0481    1.1207    3.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3671    2.6600    2.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9033    2.2915    0.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6816   -0.2041    2.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4395   -1.3611    0.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8847   -2.0144    0.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6819   -1.4993   -2.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7463   -2.5990   -1.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2554   -0.8722   -0.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0192    1.1268   -2.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6900    1.2182   -0.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0632   -3.0008   -2.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540    4.3227    2.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5004    4.9087    2.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9841    4.3008    4.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7489    6.9248    4.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2070   -4.1283    0.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1536   -6.2791    0.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4631   -6.4255    0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5831   -8.0023   -1.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9462    4.3291   -3.8892 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  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
 14 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
  8 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
  2 39  1  0
 39 40  2  0
 39 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  6
  3 45  1  0
  3 46  1  0
  4 47  1  0
  4 48  1  0
  7 49  1  0
  8 50  1  6
  9 51  1  0
  9 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  6
 15 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  1
 21 62  1  0
 21 63  1  0
 24 64  1  0
 27 65  1  0
 28 66  1  0
 28 67  1  0
 31 68  1  0
 34 69  1  0
 35 70  1  0
 35 71  1  0
 38 72  1  0
 41 73  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
GS-Se-SG	ChEBI
GSSeSG	ChEBI
N,N'-((selenodithio)bis(1-((carboxymethyl)carbamoyl)ethylene))di-L-glutamine	ChEBI
N,N'-[(selenodithio)bis{1-[(carboxymethyl)carbamoyl]ethylene}]di-L-glutamine	ChEBI

Chemical Formula

C₂₀H₃₂N₆O₁₂S₂Se

Average Molecular Weight

691.59

Monoisotopic Molecular Weight

692.068483726

IUPAC Name

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

Traditional Name

(2S)-2-amino-4-{[(1R)-2-[({[(2R)-2-[(4S)-4-amino-4-carboxybutanamido]-2-(carboxymethylcarbamoyl)ethyl]sulfanyl}selanyl)sulfanyl]-1-(carboxymethylcarbamoyl)ethyl]carbamoyl}butanoic acid

CAS Registry Number

Not Available

SMILES

N[C@@H](CCC(=O)N[C@@H](CS[Se]SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)C(=O)NCC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C20H32N6O12S2Se/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-41-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1

InChI Key

GJEZZQVPWMCGSB-BJDJZHNGSA-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
Tetracarboxylic acid or derivatives
Alpha-amino acid
Alpha-amino acid or derivatives
L-alpha-amino acid
Amino acid or derivatives
Amino acid
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Thioselenide
Organic 1,3-dipolar compound
Sulfenyl compound
Propargyl-type 1,3-dipolar organic compound
Organonitrogen compound
Amine
Organic oxide
Primary aliphatic amine
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organosulfur compound
Hydrocarbon derivative
Primary amine
Organopnictogen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

glutathione derivative (CHEBI:26634 )
thioselenide (CHEBI:26634 )

Ontology

Not Available

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

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	-3.5	ALOGPS
logP	-11	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	0.94	ChemAxon
pKa (Strongest Basic)	9.61	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	317.64 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	149.77 m³·mol⁻¹	ChemAxon
Polarizability	59.38 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
AllCCS	[M+H]+	235.279	32859911
AllCCS	[M+H-H2O]+	235.181	32859911
AllCCS	[M+Na]+	235.327	32859911
AllCCS	[M+NH4]+	235.323	32859911
AllCCS	[M-H]-	192.668	32859911
AllCCS	[M+Na-2H]-	194.586	32859911
AllCCS	[M+HCOO]-	196.823	32859911
DeepCCS	[M+H]+	229.507	30932474
DeepCCS	[M-H]-	227.637	30932474
DeepCCS	[M-2H]-	260.877	30932474
DeepCCS	[M+Na]+	235.147	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - selenodiglutathione GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2022-08-08	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 - selenodiglutathione 10V, Negative-QTOF	splash10-0006-0112129000-152b32625eb60b0b830f	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - selenodiglutathione 20V, Negative-QTOF	splash10-00fs-1123219000-bf46b86caf565603a9f5	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - selenodiglutathione 40V, Negative-QTOF	splash10-00di-9020213000-e23d94231501a0008492	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - selenodiglutathione 10V, Negative-QTOF	splash10-0006-0000009000-4b98da6640c686ea20ab	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - selenodiglutathione 20V, Negative-QTOF	splash10-00di-2242019000-ed4b235f6c177fad9465	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - selenodiglutathione 40V, Negative-QTOF	splash10-0udj-2903013000-72586ad9d81689161ce4	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - selenodiglutathione 10V, Positive-QTOF	splash10-0007-0101019000-9857207f378f121fb280	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - selenodiglutathione 20V, Positive-QTOF	splash10-004l-2312397000-efd9097b56e99aef6aa4	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - selenodiglutathione 40V, Positive-QTOF	splash10-0a4i-9200372000-2d3b186ee1356ec79b1c	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - selenodiglutathione 10V, Positive-QTOF	splash10-0006-0000009000-e2a2768af9acb19ae899	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - selenodiglutathione 20V, Positive-QTOF	splash10-02di-0000389000-adadf678a410bf6fe817	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - selenodiglutathione 40V, Positive-QTOF	splash10-053r-9300032000-02628f78f1b468460e32	2021-10-21	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DBMET01468

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB031171

KNApSAcK ID

Not Available

Chemspider ID

97171

KEGG Compound ID

C18870

BioCyc ID

CPD-13908

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

108069

PDB ID

Not Available

ChEBI ID

26634

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for selenodiglutathione (HMDB0304484)

MOL for HMDB0304484 (selenodiglutathione)

3D MOL for HMDB0304484 (selenodiglutathione)

3D SDF for HMDB0304484 (selenodiglutathione)

3D-SDF for HMDB0304484 (selenodiglutathione)

PDB for HMDB0304484 (selenodiglutathione)

3D PDB for HMDB0304484 (selenodiglutathione)

SMILES for HMDB0304484 (selenodiglutathione)

INCHI for HMDB0304484 (selenodiglutathione)

Structure for HMDB0304484 (selenodiglutathione)

3D Structure for HMDB0304484 (selenodiglutathione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

GC-MS Spectra

MS/MS Spectra

NMR Spectra