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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (3) Show 3 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-05-17 01:26:51 UTC

Update Date

2022-03-07 03:17:46 UTC

HMDB ID

HMDB0060520

Secondary Accession Numbers

HMDB60520

Metabolite Identification

Common Name

Trypanothione

Description

Leishmaniasis is a neglected disease caused by Leishmania, an intracellular protozoan parasite which possesses a unique thiol metabolism based on trypanothione. (PMID: 22928053 ) Trypanosomatids, the causative agents of several tropical diseases, rely on trypanothione as principal low molecular mass thiol, and their glutaredoxins readily react with the unique bis(glutathionyl) spermidine conjugate. (PMID: 22978520 ) Among the potential molecular target, Trypanothione reductase (TR) is considered an ideal enzyme since it is involved in the unique thiol-based metabolism observed in the Trypanosomatidae family and is a validated target for the search of antitrypanosomatidae drugs. (PMID: 23410156 )

Structure

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

 
  Mrv0541 07171216022D          
 
 48 47  0  0  1  0            999 V2000
   16.9030  -10.7037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.1877  -11.1147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9030   -9.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6176  -11.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4764  -10.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6176   -9.4671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1877   -9.4671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3296  -10.7037    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.7609  -11.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4764   -9.8781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3296   -9.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3296  -12.3478    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.0497  -10.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0443   -9.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6176  -11.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3343  -11.1147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.7564   -9.8781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0443   -8.6415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9030  -12.3478    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6196  -10.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3343  -11.9369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4710   -9.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1877  -11.9369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9030  -13.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9118  -11.1147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6196   -9.8781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1863   -9.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4764  -12.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6176  -13.5845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1877  -13.5845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1863  -10.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4764  -13.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7609  -11.9369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3296  -13.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8942  -11.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7609  -13.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0443  -13.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8942  -11.9369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7609  -14.4135    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.7564  -13.1735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0443  -14.4135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1863  -12.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0497  -14.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4764  -14.8246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4710  -13.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1863  -13.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3343  -14.4135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0497  -15.6467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  6  0  0  0
 17 22  1  0  0  0  0
 19 23  1  1  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  2  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 33  2  0  0  0  0
 29 34  1  0  0  0  0
 31 35  1  0  0  0  0
 32 36  1  0  0  0  0
 34 37  1  0  0  0  0
 35 38  1  0  0  0  0
 36 39  1  0  0  0  0
 37 40  1  0  0  0  0
 37 41  2  0  0  0  0
 38 42  1  0  0  0  0
 39 43  1  0  0  0  0
 39 44  1  6  0  0  0
 40 45  1  0  0  0  0
 42 46  1  0  0  0  0
 43 47  1  0  0  0  0
 43 48  2  0  0  0  0
 45 46  1  0  0  0  0
M  END

HMDB0060520
     RDKit          3D
Trypanothione
 97 96  0  0  0  0  0  0  0  0999 V2000
    8.8247    2.8328    0.4655 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1371    3.4006    0.4884 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9283    3.2884   -0.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1971    1.8519   -1.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0146    1.0753   -1.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9320    1.5828   -1.7670 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0696   -0.3896   -1.5935 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8219   -1.0297   -2.0010 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7924   -2.4815   -1.9871 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0518   -3.2212   -3.0881 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8116   -0.4553   -1.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0976   -0.3677    0.2173 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6070   -0.0403   -1.5653 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5322    0.6047   -0.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7767    0.0604    0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7531    0.8245    0.4157 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8687   -1.1268    0.8813 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6786   -1.1811    1.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5440   -1.3093    0.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8499   -2.6151    0.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9034   -2.7307    2.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0685   -1.7211    1.7931 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2168   -1.6394    2.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0763   -0.4801    1.8834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3142   -0.9491    0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1439   -2.1367    0.4601 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5232   -2.0011    0.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1126   -0.8783    0.7626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3952   -3.2262    0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8205   -2.7076    0.4081 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9884   -2.5068    0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9951   -3.3784    0.1612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5567   -1.0758    0.0497 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.6405   -1.0616    1.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6662   -1.3369    2.7442 S   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2389   -0.8273   -1.1636 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2438    0.5386   -1.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6747    1.3371   -0.6136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7050    1.2438   -2.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9076    2.0703   -2.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9953    2.9254   -1.3283 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.0555    2.0280   -0.1630 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2076    3.8086   -1.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3264    4.5775   -2.3423 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0926    3.7153   -0.3571 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0943    4.7188    1.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9950    5.5792    1.0942 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9145    5.0567    1.8632 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2136    3.5276   -0.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4222    2.8179    1.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6914    2.7505    1.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9251    3.7736   -0.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4539    3.8499   -1.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7090    1.3597   -0.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9443    1.8520   -2.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9455   -0.8343   -1.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4858   -0.5969   -2.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8209   -2.8338   -2.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2402   -4.5622   -2.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7439   -1.9405    2.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6237   -0.1759    2.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3601   -3.6998    1.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0983   -4.1050    0.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9993    4.9383    2.8857 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
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  5  6  2  0
  5  7  1  0
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  8  9  1  0
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 45 96  1  0
 48 97  1  0
M  END

 
  Mrv0541 07171216022D          
 
 48 47  0  0  1  0            999 V2000
   16.9030  -10.7037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.1877  -11.1147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9030   -9.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6176  -11.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4764  -10.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6176   -9.4671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1877   -9.4671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3296  -10.7037    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.7609  -11.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4764   -9.8781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3296   -9.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3296  -12.3478    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.0497  -10.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0443   -9.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6176  -11.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3343  -11.1147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.7564   -9.8781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0443   -8.6415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9030  -12.3478    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6196  -10.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3343  -11.9369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4710   -9.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1877  -11.9369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9030  -13.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9118  -11.1147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6196   -9.8781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1863   -9.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4764  -12.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6176  -13.5845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1877  -13.5845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1863  -10.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4764  -13.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7609  -11.9369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3296  -13.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8942  -11.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7609  -13.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0443  -13.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8942  -11.9369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7609  -14.4135    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.7564  -13.1735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0443  -14.4135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1863  -12.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0497  -14.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4764  -14.8246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4710  -13.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1863  -13.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3343  -14.4135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0497  -15.6467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  6  0  0  0
 17 22  1  0  0  0  0
 19 23  1  1  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  2  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 33  2  0  0  0  0
 29 34  1  0  0  0  0
 31 35  1  0  0  0  0
 32 36  1  0  0  0  0
 34 37  1  0  0  0  0
 35 38  1  0  0  0  0
 36 39  1  0  0  0  0
 37 40  1  0  0  0  0
 37 41  2  0  0  0  0
 38 42  1  0  0  0  0
 39 43  1  0  0  0  0
 39 44  1  6  0  0  0
 40 45  1  0  0  0  0
 42 46  1  0  0  0  0
 43 47  1  0  0  0  0
 43 48  2  0  0  0  0
 45 46  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060520

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H49N9O10S2/c28-16(26(43)44)4-6-20(37)35-18(14-47)24(41)33-12-22(39)31-10-2-1-8-30-9-3-11-32-23(40)13-34-25(42)19(15-48)36-21(38)7-5-17(29)27(45)46/h16-19,30,47-48H,1-15,28-29H2,(H,31,39)(H,32,40)(H,33,41)(H,34,42)(H,35,37)(H,36,38)(H,43,44)(H,45,46)/t16-,17-,18-,19-/m0/s1

> <INCHI_KEY>
PHDOXVGRXXAYEB-VJANTYMQSA-N

> <FORMULA>
C27H49N9O10S2

> <MOLECULAR_WEIGHT>
723.862

> <EXACT_MASS>
723.304380213

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
75.33399759253993

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-{[(1R)-1-{[({3-[(4-{2-[(2R)-2-[(4S)-4-amino-4-carboxybutanamido]-3-sulfanylpropanamido]acetamido}butyl)amino]propyl}carbamoyl)methyl]carbamoyl}-2-sulfanylethyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-2.73

> <JCHEM_LOGP>
-11.26330269862629

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
2.2444106552033096

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6423507118900234

> <JCHEM_PKA_STRONGEST_BASIC>
10.573859794430787

> <JCHEM_POLAR_SURFACE_AREA>
313.27

> <JCHEM_REFRACTIVITY>
176.79840000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trypanothione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060520
     RDKit          3D
Trypanothione
 97 96  0  0  0  0  0  0  0  0999 V2000
    8.8247    2.8328    0.4655 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1371    3.4006    0.4884 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9283    3.2884   -0.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1971    1.8519   -1.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0146    1.0753   -1.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9320    1.5828   -1.7670 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0696   -0.3896   -1.5935 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8219   -1.0297   -2.0010 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7924   -2.4815   -1.9871 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0518   -3.2212   -3.0881 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8116   -0.4553   -1.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0976   -0.3677    0.2173 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6070   -0.0403   -1.5653 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5322    0.6047   -0.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7767    0.0604    0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7531    0.8245    0.4157 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8687   -1.1268    0.8813 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6786   -1.1811    1.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5440   -1.3093    0.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8499   -2.6151    0.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9034   -2.7307    2.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0685   -1.7211    1.7931 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2168   -1.6394    2.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0763   -0.4801    1.8834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3142   -0.9491    0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1439   -2.1367    0.4601 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5232   -2.0011    0.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1126   -0.8783    0.7626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3952   -3.2262    0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8205   -2.7076    0.4081 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9884   -2.5068    0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9951   -3.3784    0.1612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5567   -1.0758    0.0497 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.6405   -1.0616    1.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6662   -1.3369    2.7442 S   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2389   -0.8273   -1.1636 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2438    0.5386   -1.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6747    1.3371   -0.6136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7050    1.2438   -2.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9076    2.0703   -2.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9953    2.9254   -1.3283 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.0555    2.0280   -0.1630 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2076    3.8086   -1.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3264    4.5775   -2.3423 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0926    3.7153   -0.3571 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0943    4.7188    1.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9950    5.5792    1.0942 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9145    5.0567    1.8632 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2136    3.5276   -0.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4222    2.8179    1.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6914    2.7505    1.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9251    3.7736   -0.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4539    3.8499   -1.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7090    1.3597   -0.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9443    1.8520   -2.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9455   -0.8343   -1.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4858   -0.5969   -2.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8423   -2.9180   -0.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8209   -2.8338   -2.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2402   -4.5622   -2.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4495   -0.2561   -2.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9360    1.6497   -0.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8698    1.0067   -1.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5837   -1.8317    0.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7439   -1.9405    2.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6237   -0.1759    2.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0218   -1.2109   -0.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8543   -0.4701    0.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5184   -3.4804    0.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1861   -2.7043   -0.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4463   -3.7217    1.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4577   -2.6586    2.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0790   -1.0936    1.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8083   -2.5671    2.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1440   -1.3245    3.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9819   -0.3479    2.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4164    0.3788    1.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3951   -1.0315   -0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9655   -0.1361   -0.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6759   -3.0554    0.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1122   -3.8099   -0.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3601   -3.6998    1.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0983   -4.1050    0.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8204   -0.3519    0.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1464   -0.1203    1.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3245   -1.9023    1.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3945   -0.7227    2.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6786   -1.5903   -1.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8325    1.9721   -3.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7751    0.6188   -3.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8341    2.8322   -3.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8700    1.5015   -2.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0734    3.5127   -1.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0362    2.5515    0.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8890    1.3955   -0.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0618    3.5187   -0.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9993    4.9383    2.8857 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
  8 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 33 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  2  0
 43 45  1  0
  2 46  1  0
 46 47  2  0
 46 48  1  0
  1 49  1  0
  1 50  1  0
  2 51  1  1
  3 52  1  0
  3 53  1  0
  4 54  1  0
  4 55  1  0
  7 56  1  0
  8 57  1  6
  9 58  1  0
  9 59  1  0
 10 60  1  0
 13 61  1  0
 14 62  1  0
 14 63  1  0
 17 64  1  0
 18 65  1  0
 18 66  1  0
 19 67  1  0
 19 68  1  0
 20 69  1  0
 20 70  1  0
 21 71  1  0
 21 72  1  0
 22 73  1  0
 23 74  1  0
 23 75  1  0
 24 76  1  0
 24 77  1  0
 25 78  1  0
 25 79  1  0
 26 80  1  0
 29 81  1  0
 29 82  1  0
 30 83  1  0
 33 84  1  1
 34 85  1  0
 34 86  1  0
 35 87  1  0
 36 88  1  0
 39 89  1  0
 39 90  1  0
 40 91  1  0
 40 92  1  0
 41 93  1  1
 42 94  1  0
 42 95  1  0
 45 96  1  0
 48 97  1  0
M  END

HEADER    PROTEIN                                 17-JUL-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUL-12         0                                  
HETATM    1  C   UNK     0      31.552 -19.980   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      30.217 -20.748   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      31.552 -18.439   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      32.886 -20.748   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      28.889 -19.980   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      32.886 -17.672   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0      30.217 -17.672   0.000  0.00  0.00           O+0
HETATM    8  S   UNK     0      34.215 -19.980   0.000  0.00  0.00           S+0
HETATM    9  C   UNK     0      27.554 -20.748   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      28.889 -18.439   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      34.215 -18.439   0.000  0.00  0.00           C+0
HETATM   12  S   UNK     0      34.215 -23.049   0.000  0.00  0.00           S+0
HETATM   13  C   UNK     0      26.226 -19.980   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      35.549 -17.672   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      32.886 -22.282   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      24.891 -20.748   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      36.879 -18.439   0.000  0.00  0.00           N+0
HETATM   18  O   UNK     0      35.549 -16.131   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      31.552 -23.049   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      23.556 -19.980   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      24.891 -22.282   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      38.212 -17.672   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      30.217 -22.282   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      31.552 -24.590   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      22.235 -20.748   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      23.556 -18.439   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      39.548 -18.439   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      28.889 -23.049   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      32.886 -25.358   0.000  0.00  0.00           N+0
HETATM   30  O   UNK     0      30.217 -25.358   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      39.548 -19.980   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      28.889 -24.590   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      27.554 -22.282   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      34.215 -24.590   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      40.869 -20.748   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      27.554 -25.358   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      35.549 -25.358   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      40.869 -22.282   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      27.554 -26.905   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      36.879 -24.590   0.000  0.00  0.00           N+0
HETATM   41  O   UNK     0      35.549 -26.905   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      39.548 -23.049   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      26.226 -27.673   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      28.889 -27.673   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0      38.212 -25.358   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      39.548 -24.590   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      24.891 -26.905   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      26.226 -29.207   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5                                                       
CONECT    3    1    6    7                                                  
CONECT    4    1    8                                                       
CONECT    5    2    9   10                                                  
CONECT    6    3   11                                                       
CONECT    7    3                                                            
CONECT    8    4                                                            
CONECT    9    5   13                                                       
CONECT   10    5                                                            
CONECT   11    6   14                                                       
CONECT   12   15                                                            
CONECT   13    9   16                                                       
CONECT   14   11   17   18                                                  
CONECT   15   12   19                                                       
CONECT   16   13   20   21                                                  
CONECT   17   14   22                                                       
CONECT   18   14                                                            
CONECT   19   15   23   24                                                  
CONECT   20   16   25   26                                                  
CONECT   21   16                                                            
CONECT   22   17   27                                                       
CONECT   23   19   28                                                       
CONECT   24   19   29   30                                                  
CONECT   25   20                                                            
CONECT   26   20                                                            
CONECT   27   22   31                                                       
CONECT   28   23   32   33                                                  
CONECT   29   24   34                                                       
CONECT   30   24                                                            
CONECT   31   27   35                                                       
CONECT   32   28   36                                                       
CONECT   33   28                                                            
CONECT   34   29   37                                                       
CONECT   35   31   38                                                       
CONECT   36   32   39                                                       
CONECT   37   34   40   41                                                  
CONECT   38   35   42                                                       
CONECT   39   36   43   44                                                  
CONECT   40   37   45                                                       
CONECT   41   37                                                            
CONECT   42   38   46                                                       
CONECT   43   39   47   48                                                  
CONECT   44   39                                                            
CONECT   45   40   46                                                       
CONECT   46   42   45                                                       
CONECT   47   43                                                            
CONECT   48   43                                                            
MASTER        0    0    0    0    0    0    0    0   48    0   94    0
END

COMPND    HMDB0060520
HETATM    1  N1  UNL     1       8.825   2.833   0.466  1.00  0.00           N  
HETATM    2  C1  UNL     1      10.137   3.401   0.488  1.00  0.00           C  
HETATM    3  C2  UNL     1      10.928   3.288  -0.761  1.00  0.00           C  
HETATM    4  C3  UNL     1      11.197   1.852  -1.172  1.00  0.00           C  
HETATM    5  C4  UNL     1      10.015   1.075  -1.518  1.00  0.00           C  
HETATM    6  O1  UNL     1       8.932   1.583  -1.767  1.00  0.00           O  
HETATM    7  N2  UNL     1      10.070  -0.390  -1.594  1.00  0.00           N  
HETATM    8  C5  UNL     1       8.822  -1.030  -2.001  1.00  0.00           C  
HETATM    9  C6  UNL     1       8.792  -2.481  -1.987  1.00  0.00           C  
HETATM   10  S1  UNL     1      10.052  -3.221  -3.088  1.00  0.00           S  
HETATM   11  C7  UNL     1       7.812  -0.455  -1.000  1.00  0.00           C  
HETATM   12  O2  UNL     1       8.098  -0.368   0.217  1.00  0.00           O  
HETATM   13  N3  UNL     1       6.607  -0.040  -1.565  1.00  0.00           N  
HETATM   14  C8  UNL     1       5.532   0.605  -0.975  1.00  0.00           C  
HETATM   15  C9  UNL     1       4.777   0.060   0.090  1.00  0.00           C  
HETATM   16  O3  UNL     1       3.753   0.825   0.416  1.00  0.00           O  
HETATM   17  N4  UNL     1       4.869  -1.127   0.881  1.00  0.00           N  
HETATM   18  C10 UNL     1       3.679  -1.181   1.821  1.00  0.00           C  
HETATM   19  C11 UNL     1       2.544  -1.309   0.801  1.00  0.00           C  
HETATM   20  C12 UNL     1       1.850  -2.615   0.795  1.00  0.00           C  
HETATM   21  C13 UNL     1       0.903  -2.731   2.034  1.00  0.00           C  
HETATM   22  N5  UNL     1      -0.068  -1.721   1.793  1.00  0.00           N  
HETATM   23  C14 UNL     1      -1.217  -1.639   2.570  1.00  0.00           C  
HETATM   24  C15 UNL     1      -2.076  -0.480   1.883  1.00  0.00           C  
HETATM   25  C16 UNL     1      -2.314  -0.949   0.456  1.00  0.00           C  
HETATM   26  N6  UNL     1      -3.144  -2.137   0.460  1.00  0.00           N  
HETATM   27  C17 UNL     1      -4.523  -2.001   0.642  1.00  0.00           C  
HETATM   28  O4  UNL     1      -5.113  -0.878   0.763  1.00  0.00           O  
HETATM   29  C18 UNL     1      -5.395  -3.226   0.682  1.00  0.00           C  
HETATM   30  N7  UNL     1      -6.821  -2.708   0.408  1.00  0.00           N  
HETATM   31  C19 UNL     1      -7.988  -2.507   0.229  1.00  0.00           C  
HETATM   32  O5  UNL     1      -8.995  -3.378   0.161  1.00  0.00           O  
HETATM   33  C20 UNL     1      -8.557  -1.076   0.050  1.00  0.00           C  
HETATM   34  C21 UNL     1      -9.640  -1.062   1.200  1.00  0.00           C  
HETATM   35  S2  UNL     1      -8.666  -1.337   2.744  1.00  0.00           S  
HETATM   36  N8  UNL     1      -9.239  -0.827  -1.164  1.00  0.00           N  
HETATM   37  C22 UNL     1      -9.244   0.539  -1.537  1.00  0.00           C  
HETATM   38  O6  UNL     1      -8.675   1.337  -0.614  1.00  0.00           O  
HETATM   39  C23 UNL     1      -9.705   1.244  -2.670  1.00  0.00           C  
HETATM   40  C24 UNL     1     -10.908   2.070  -2.546  1.00  0.00           C  
HETATM   41  C25 UNL     1     -10.995   2.925  -1.328  1.00  0.00           C  
HETATM   42  N9  UNL     1     -11.056   2.028  -0.163  1.00  0.00           N  
HETATM   43  C26 UNL     1     -12.208   3.809  -1.374  1.00  0.00           C  
HETATM   44  O7  UNL     1     -12.326   4.578  -2.342  1.00  0.00           O  
HETATM   45  O8  UNL     1     -13.093   3.715  -0.357  1.00  0.00           O  
HETATM   46  C27 UNL     1      10.094   4.719   1.129  1.00  0.00           C  
HETATM   47  O9  UNL     1      10.995   5.579   1.094  1.00  0.00           O  
HETATM   48  O10 UNL     1       8.914   5.057   1.863  1.00  0.00           O  
HETATM   49  H1  UNL     1       8.214   3.528  -0.085  1.00  0.00           H  
HETATM   50  H2  UNL     1       8.422   2.818   1.461  1.00  0.00           H  
HETATM   51  H3  UNL     1      10.691   2.750   1.314  1.00  0.00           H  
HETATM   52  H4  UNL     1      11.925   3.774  -0.629  1.00  0.00           H  
HETATM   53  H5  UNL     1      10.454   3.850  -1.616  1.00  0.00           H  
HETATM   54  H6  UNL     1      11.709   1.360  -0.307  1.00  0.00           H  
HETATM   55  H7  UNL     1      11.944   1.852  -2.011  1.00  0.00           H  
HETATM   56  H8  UNL     1      10.946  -0.834  -1.370  1.00  0.00           H  
HETATM   57  H9  UNL     1       8.486  -0.597  -2.988  1.00  0.00           H  
HETATM   58  H10 UNL     1       8.842  -2.918  -0.952  1.00  0.00           H  
HETATM   59  H11 UNL     1       7.821  -2.834  -2.395  1.00  0.00           H  
HETATM   60  H12 UNL     1      10.240  -4.562  -2.623  1.00  0.00           H  
HETATM   61  H13 UNL     1       6.449  -0.256  -2.643  1.00  0.00           H  
HETATM   62  H14 UNL     1       5.936   1.650  -0.548  1.00  0.00           H  
HETATM   63  H15 UNL     1       4.870   1.007  -1.814  1.00  0.00           H  
HETATM   64  H16 UNL     1       5.584  -1.832   0.854  1.00  0.00           H  
HETATM   65  H17 UNL     1       3.744  -1.940   2.558  1.00  0.00           H  
HETATM   66  H18 UNL     1       3.624  -0.176   2.261  1.00  0.00           H  
HETATM   67  H19 UNL     1       3.022  -1.211  -0.225  1.00  0.00           H  
HETATM   68  H20 UNL     1       1.854  -0.470   0.964  1.00  0.00           H  
HETATM   69  H21 UNL     1       2.518  -3.480   0.831  1.00  0.00           H  
HETATM   70  H22 UNL     1       1.186  -2.704  -0.079  1.00  0.00           H  
HETATM   71  H23 UNL     1       0.446  -3.722   1.959  1.00  0.00           H  
HETATM   72  H24 UNL     1       1.458  -2.659   2.957  1.00  0.00           H  
HETATM   73  H25 UNL     1       0.079  -1.094   1.019  1.00  0.00           H  
HETATM   74  H26 UNL     1      -1.808  -2.567   2.517  1.00  0.00           H  
HETATM   75  H27 UNL     1      -1.144  -1.325   3.608  1.00  0.00           H  
HETATM   76  H28 UNL     1      -2.982  -0.348   2.432  1.00  0.00           H  
HETATM   77  H29 UNL     1      -1.416   0.379   1.881  1.00  0.00           H  
HETATM   78  H30 UNL     1      -1.395  -1.031  -0.093  1.00  0.00           H  
HETATM   79  H31 UNL     1      -2.965  -0.136  -0.016  1.00  0.00           H  
HETATM   80  H32 UNL     1      -2.676  -3.055   0.332  1.00  0.00           H  
HETATM   81  H33 UNL     1      -5.112  -3.810  -0.174  1.00  0.00           H  
HETATM   82  H34 UNL     1      -5.360  -3.700   1.648  1.00  0.00           H  
HETATM   83  H35 UNL     1      -7.098  -4.105   0.607  1.00  0.00           H  
HETATM   84  H36 UNL     1      -7.820  -0.352   0.330  1.00  0.00           H  
HETATM   85  H37 UNL     1     -10.146  -0.120   1.285  1.00  0.00           H  
HETATM   86  H38 UNL     1     -10.325  -1.902   1.035  1.00  0.00           H  
HETATM   87  H39 UNL     1      -7.394  -0.723   2.622  1.00  0.00           H  
HETATM   88  H40 UNL     1      -9.679  -1.590  -1.678  1.00  0.00           H  
HETATM   89  H41 UNL     1      -8.833   1.972  -3.041  1.00  0.00           H  
HETATM   90  H42 UNL     1      -9.775   0.619  -3.620  1.00  0.00           H  
HETATM   91  H43 UNL     1     -10.834   2.832  -3.459  1.00  0.00           H  
HETATM   92  H44 UNL     1     -11.870   1.502  -2.688  1.00  0.00           H  
HETATM   93  H45 UNL     1     -10.073   3.513  -1.195  1.00  0.00           H  
HETATM   94  H46 UNL     1     -11.036   2.552   0.732  1.00  0.00           H  
HETATM   95  H47 UNL     1     -11.889   1.395  -0.234  1.00  0.00           H  
HETATM   96  H48 UNL     1     -14.062   3.519  -0.396  1.00  0.00           H  
HETATM   97  H49 UNL     1       8.999   4.938   2.886  1.00  0.00           H  
CONECT    1    2   49   50
CONECT    2    3   46   51
CONECT    3    4   52   53
CONECT    4    5   54   55
CONECT    5    6    6    7
CONECT    7    8   56
CONECT    8    9   11   57
CONECT    9   10   58   59
CONECT   10   60
CONECT   11   12   12   13
CONECT   13   14   61
CONECT   14   15   62   63
CONECT   15   16   16   17
CONECT   17   18   64
CONECT   18   19   65   66
CONECT   19   20   67   68
CONECT   20   21   69   70
CONECT   21   22   71   72
CONECT   22   23   73
CONECT   23   24   74   75
CONECT   24   25   76   77
CONECT   25   26   78   79
CONECT   26   27   80
CONECT   27   28   28   29
CONECT   29   30   81   82
CONECT   30   31   83
CONECT   31   32   32   33
CONECT   33   34   36   84
CONECT   34   35   85   86
CONECT   35   87
CONECT   36   37   88
CONECT   37   38   38   39
CONECT   39   40   89   90
CONECT   40   41   91   92
CONECT   41   42   43   93
CONECT   42   94   95
CONECT   43   44   44   45
CONECT   45   96
CONECT   46   47   47   48
CONECT   48   97
END

HMDB0060520
     RDKit          3D
Trypanothione
 97 96  0  0  0  0  0  0  0  0999 V2000
    8.8247    2.8328    0.4655 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1371    3.4006    0.4884 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9283    3.2884   -0.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1971    1.8519   -1.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0146    1.0753   -1.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9320    1.5828   -1.7670 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0696   -0.3896   -1.5935 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8219   -1.0297   -2.0010 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7924   -2.4815   -1.9871 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0518   -3.2212   -3.0881 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8116   -0.4553   -1.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0976   -0.3677    0.2173 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6070   -0.0403   -1.5653 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5322    0.6047   -0.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7767    0.0604    0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7531    0.8245    0.4157 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8687   -1.1268    0.8813 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6786   -1.1811    1.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5440   -1.3093    0.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8499   -2.6151    0.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9034   -2.7307    2.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0685   -1.7211    1.7931 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2168   -1.6394    2.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0763   -0.4801    1.8834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3142   -0.9491    0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1439   -2.1367    0.4601 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5232   -2.0011    0.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1126   -0.8783    0.7626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3952   -3.2262    0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8205   -2.7076    0.4081 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9884   -2.5068    0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9951   -3.3784    0.1612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5567   -1.0758    0.0497 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.6405   -1.0616    1.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6662   -1.3369    2.7442 S   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2389   -0.8273   -1.1636 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2438    0.5386   -1.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6747    1.3371   -0.6136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7050    1.2438   -2.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9076    2.0703   -2.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9953    2.9254   -1.3283 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.0555    2.0280   -0.1630 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2076    3.8086   -1.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3264    4.5775   -2.3423 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0926    3.7153   -0.3571 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0943    4.7188    1.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9950    5.5792    1.0942 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9145    5.0567    1.8632 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2136    3.5276   -0.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4222    2.8179    1.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6914    2.7505    1.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9251    3.7736   -0.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4539    3.8499   -1.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7090    1.3597   -0.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9443    1.8520   -2.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9455   -0.8343   -1.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4858   -0.5969   -2.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8423   -2.9180   -0.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8209   -2.8338   -2.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2402   -4.5622   -2.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4495   -0.2561   -2.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9360    1.6497   -0.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8698    1.0067   -1.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5837   -1.8317    0.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7439   -1.9405    2.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6237   -0.1759    2.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0218   -1.2109   -0.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8543   -0.4701    0.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5184   -3.4804    0.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1861   -2.7043   -0.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4463   -3.7217    1.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4577   -2.6586    2.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0790   -1.0936    1.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8083   -2.5671    2.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1440   -1.3245    3.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9819   -0.3479    2.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4164    0.3788    1.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3951   -1.0315   -0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9655   -0.1361   -0.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6759   -3.0554    0.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1122   -3.8099   -0.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3601   -3.6998    1.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0983   -4.1050    0.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8204   -0.3519    0.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1464   -0.1203    1.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3245   -1.9023    1.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3945   -0.7227    2.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6786   -1.5903   -1.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8325    1.9721   -3.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7751    0.6188   -3.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8341    2.8322   -3.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8700    1.5015   -2.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0734    3.5127   -1.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0362    2.5515    0.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8890    1.3955   -0.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0618    3.5187   -0.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9993    4.9383    2.8857 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
  8 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 33 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  2  0
 43 45  1  0
  2 46  1  0
 46 47  2  0
 46 48  1  0
  1 49  1  0
  1 50  1  0
  2 51  1  1
  3 52  1  0
  3 53  1  0
  4 54  1  0
  4 55  1  0
  7 56  1  0
  8 57  1  6
  9 58  1  0
  9 59  1  0
 10 60  1  0
 13 61  1  0
 14 62  1  0
 14 63  1  0
 17 64  1  0
 18 65  1  0
 18 66  1  0
 19 67  1  0
 19 68  1  0
 20 69  1  0
 20 70  1  0
 21 71  1  0
 21 72  1  0
 22 73  1  0
 23 74  1  0
 23 75  1  0
 24 76  1  0
 24 77  1  0
 25 78  1  0
 25 79  1  0
 26 80  1  0
 29 81  1  0
 29 82  1  0
 30 83  1  0
 33 84  1  1
 34 85  1  0
 34 86  1  0
 35 87  1  0
 36 88  1  0
 39 89  1  0
 39 90  1  0
 40 91  1  0
 40 92  1  0
 41 93  1  1
 42 94  1  0
 42 95  1  0
 45 96  1  0
 48 97  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(2S,7R,26R,31S)-2,31-Diamino-7,26-bis(mercaptomethyl)-5,8,11,22,25,28-hexaoxo-6,9,12,16,21,24,27-heptaazadotriacontane-1,32-dioic acid	ChEBI
BIS(GAMMA-glutamyl-cysteinyl-glycinyl)spermidine	ChEBI
N1,N8-Bis(gamma-L-glutamyl-L-cysteinyl-glycyl)spermidine	ChEBI
N1,N8-Bis(glutathionyl)spermidine	ChEBI
N1,N8-Bis-(gamma-L-glutamyl-L-cysteinyl-glycyl)-spermidine	ChEBI
N1,N8-Bis-(glutathionyl)spermidine	ChEBI
Reduced trypanothione	ChEBI
Trypanothion	ChEBI
TSH	ChEBI
(2S,7R,26R,31S)-2,31-Diamino-7,26-bis(mercaptomethyl)-5,8,11,22,25,28-hexaoxo-6,9,12,16,21,24,27-heptaazadotriacontane-1,32-dioate	Generator
BIS(g-glutamyl-cysteinyl-glycinyl)spermidine	Generator
BIS(γ-glutamyl-cysteinyl-glycinyl)spermidine	Generator
N1,N8-Bis(g-L-glutamyl-L-cysteinyl-glycyl)spermidine	Generator
N1,N8-Bis(γ-L-glutamyl-L-cysteinyl-glycyl)spermidine	Generator
N1,N8-Bis-(g-L-glutamyl-L-cysteinyl-glycyl)-spermidine	Generator
N1,N8-Bis-(γ-L-glutamyl-L-cysteinyl-glycyl)-spermidine	Generator

Chemical Formula

C₂₇H₄₉N₉O₁₀S₂

Average Molecular Weight

723.862

Monoisotopic Molecular Weight

723.304380213

IUPAC Name

(2S)-2-amino-4-{[(1R)-1-{[({3-[(4-{2-[(2R)-2-[(4S)-4-amino-4-carboxybutanamido]-3-sulfanylpropanamido]acetamido}butyl)amino]propyl}carbamoyl)methyl]carbamoyl}-2-sulfanylethyl]carbamoyl}butanoic acid

Traditional Name

trypanothione

CAS Registry Number

Not Available

SMILES

N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)NCCCCNCCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](N)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C27H49N9O10S2/c28-16(26(43)44)4-6-20(37)35-18(14-47)24(41)33-12-22(39)31-10-2-1-8-30-9-3-11-32-23(40)13-34-25(42)19(15-48)36-21(38)7-5-17(29)27(45)46/h16-19,30,47-48H,1-15,28-29H2,(H,31,39)(H,32,40)(H,33,41)(H,34,42)(H,35,37)(H,36,38)(H,43,44)(H,45,46)/t16-,17-,18-,19-/m0/s1

InChI Key

PHDOXVGRXXAYEB-VJANTYMQSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Glutamine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Cysteine or derivatives
Alpha-amino acid
N-substituted-alpha-amino acid
L-alpha-amino acid
Alpha-amino acid or derivatives
Fatty amide
Dicarboxylic acid or derivatives
N-acyl-amine
Fatty acid
Fatty acyl
Amino acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Amino acid
Carboxylic acid
Secondary amine
Alkylthiol
Secondary aliphatic amine
Organic nitrogen compound
Primary aliphatic amine
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Carbonyl group
Primary amine
Amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

glutathione derivative (CHEBI:17842 )

Ontology

Not Available

Exogenous (HMDB: HMDB0060520)

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
Water Solubility	0.061 g/L	ALOGPS
logP	-2.7	ALOGPS
logP	-11	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	1.64	ChemAxon
pKa (Strongest Basic)	10.57	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	313.27 Å²	ChemAxon
Rotatable Bond Count	27	ChemAxon
Refractivity	176.8 m³·mol⁻¹	ChemAxon
Polarizability	75.33 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	261.968	31661259
DarkChem	[M-H]-	247.541	31661259
DeepCCS	[M+H]+	252.79	30932474
DeepCCS	[M-H]-	250.576	30932474
DeepCCS	[M-2H]-	283.814	30932474
DeepCCS	[M+Na]+	258.664	30932474
AllCCS	[M+H]+	248.9	32859911
AllCCS	[M+H-H2O]+	248.9	32859911
AllCCS	[M+NH4]+	248.8	32859911
AllCCS	[M+Na]+	248.8	32859911
AllCCS	[M-H]-	239.1	32859911
AllCCS	[M+Na-2H]-	242.1	32859911
AllCCS	[M+HCOO]-	245.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	1.67 minutes	32390414
Predicted by Siyang on May 30, 2022	11.1177 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	9.68 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	790.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	191.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	105.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	173.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	81.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	337.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	380.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	1450.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	705.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	113.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1029.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	252.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	330.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	747.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	787.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	573.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Trypanothione	N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)NCCCCNCCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](N)C(O)=O)C(O)=O	6722.1	Standard polar	33892256
Trypanothione	N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)NCCCCNCCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](N)C(O)=O)C(O)=O	4905.9	Standard non polar	33892256
Trypanothione	N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)NCCCCNCCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](N)C(O)=O)C(O)=O	7131.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Trypanothione GC-MS (Non-derivatized) - 70eV, Positive	splash10-004l-3155429000-d5231bbd946878919665	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trypanothione GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trypanothione GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trypanothione GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trypanothione GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trypanothione GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trypanothione GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trypanothione GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trypanothione GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trypanothione GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trypanothione GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trypanothione GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trypanothione GC-MS (TMS_1_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trypanothione GC-MS (TMS_1_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trypanothione GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trypanothione GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trypanothione GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trypanothione GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trypanothione GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trypanothione GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trypanothione GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trypanothione GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trypanothione GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trypanothione GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trypanothione GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	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 - Trypanothione 10V, Positive-QTOF	splash10-052f-0051947300-86c5cd19a4c81cf0b5ab	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trypanothione 20V, Positive-QTOF	splash10-0a5c-0474921000-8dbbcaa8dc36b7d968c2	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trypanothione 40V, Positive-QTOF	splash10-0a4i-1794600000-e182697b3ee946d82ce4	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trypanothione 10V, Negative-QTOF	splash10-0fnl-1010309600-94fcb779fb85d179bbfe	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trypanothione 20V, Negative-QTOF	splash10-0k97-1242958600-89da9e05080a52b5cc90	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trypanothione 40V, Negative-QTOF	splash10-0007-7924845000-81780b2616d57803a2ea	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trypanothione 10V, Negative-QTOF	splash10-0fki-0300025900-522f659a2420d765db9f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trypanothione 20V, Negative-QTOF	splash10-002p-3700079200-6375cfe9b4d9f2fac4a7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trypanothione 40V, Negative-QTOF	splash10-0006-9700230000-d1033feddf2273249211	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trypanothione 10V, Positive-QTOF	splash10-00di-0000042900-61ddadacb8281e97984a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trypanothione 20V, Positive-QTOF	splash10-002b-0000591100-74f8eeaf9f5e74900016	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trypanothione 40V, Positive-QTOF	splash10-0a59-9312430000-04430b0ca0004a26fef7	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	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

DB03470

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

396023

KEGG Compound ID

C02090

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Trypanothione

METLIN ID

Not Available

PubChem Compound

449517

PDB ID

Not Available

ChEBI ID

17842

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

Magrane M: UniProt Knowledgebase: a hub of integrated protein data. Database (Oxford). 2011 Mar 29;2011:bar009. doi: 10.1093/database/bar009. Print 2011. [PubMed:21447597 ]
Fiorillo A, Colotti G, Boffi A, Baiocco P, Ilari A: The crystal structures of the tryparedoxin-tryparedoxin peroxidase couple unveil the structural determinants of Leishmania detoxification pathway. PLoS Negl Trop Dis. 2012;6(8):e1781. doi: 10.1371/journal.pntd.0001781. Epub 2012 Aug 21. [PubMed:22928053 ]
Comini MA, Krauth-Siegel RL, Bellanda M: Mono- and dithiol glutaredoxins in the trypanothione-based redox metabolism of pathogenic trypanosomes. Antioxid Redox Signal. 2013 Sep 1;19(7):708-22. doi: 10.1089/ars.2012.4932. Epub 2012 Oct 25. [PubMed:22978520 ]
Bernardes LS, Zani CL, Carvalho I: Trypanosomatidae diseases: from the current therapy to the efficacious role of trypanothione reductase in drug discovery. Curr Med Chem. 2013;20(21):2673-96. [PubMed:23410156 ]

Enzymes

Enzyme Details

1. Ribonucleoside-diphosphate reductase large subunit

General function:: Involved in oxidation reduction
Specific function:: Provides the precursors necessary for DNA synthesis. Catalyzes the biosynthesis of deoxyribonucleotides from the corresponding ribonucleotides.
Gene Name:: RRM1
Uniprot ID:: P23921
Molecular weight:: 90069.375

Reactions

2'-Deoxyribonucleoside diphosphate + Trypanothione disulfide + Water → Ribonucleoside diphosphate + Trypanothione	details

Enzyme Details

2. Ribonucleoside-diphosphate reductase subunit M2

General function:: Involved in oxidoreductase activity
Specific function:: Provides the precursors necessary for DNA synthesis. Catalyzes the biosynthesis of deoxyribonucleotides from the corresponding ribonucleotides. Inhibits Wnt signaling.
Gene Name:: RRM2
Uniprot ID:: P31350
Molecular weight:: 44877.25

Reactions

2'-Deoxyribonucleoside diphosphate + Trypanothione disulfide + Water → Ribonucleoside diphosphate + Trypanothione	details

Enzyme Details

3. Ribonucleoside-diphosphate reductase subunit M2 B

General function:: Involved in oxidoreductase activity
Specific function:: Plays a pivotal role in cell survival by repairing damaged DNA in a p53/TP53-dependent manner. Supplies deoxyribonucleotides for DNA repair in cells arrested at G1 or G2. Contains an iron-tyrosyl free radical center required for catalysis. Forms an active ribonucleotide reductase (RNR) complex with RRM1 which is expressed both in resting and proliferating cells in response to DNA damage.
Gene Name:: RRM2B
Uniprot ID:: Q7LG56
Molecular weight:: 48786.6

Reactions

2'-Deoxyribonucleoside diphosphate + Trypanothione disulfide + Water → Ribonucleoside diphosphate + Trypanothione	details

Showing metabocard for Trypanothione (HMDB0060520)

MOL for HMDB0060520 (Trypanothione)

3D MOL for HMDB0060520 (Trypanothione)

3D SDF for HMDB0060520 (Trypanothione)

3D-SDF for HMDB0060520 (Trypanothione)

PDB for HMDB0060520 (Trypanothione)

3D PDB for HMDB0060520 (Trypanothione)

SMILES for HMDB0060520 (Trypanothione)

INCHI for HMDB0060520 (Trypanothione)

Structure for HMDB0060520 (Trypanothione)

3D Structure for HMDB0060520 (Trypanothione)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions

Reactions

Reactions