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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 08:33:23 UTC

Update Date

2021-09-24 08:33:23 UTC

HMDB ID

HMDB0304276

Secondary Accession Numbers

None

Metabolite Identification

Common Name

bisorganyltrisulfane

Description

Bisorganyltrisulfane is a member of the class of compounds known as oligopeptides. Oligopeptides are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Bisorganyltrisulfane is practically insoluble (in water) and a moderately acidic compound (based on its pKa). Bisorganyltrisulfane can be found in a number of food items such as rocket salad (sspecies), dandelion, cloves, and chickpea, which makes bisorganyltrisulfane a potential biomarker for the consumption of these food products.

Structure

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


  Mrv1533005141521412D          

 41 40  0  0  0  0            999 V2000
   18.9967    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822    6.4302    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677    6.8427    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    6.4302    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099    6.8427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    7.6677    0.0000 N   0  3  0  0  0  1  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4230    6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    5.6052    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.4243    5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099    5.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388    5.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388    4.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    3.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677    4.3677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    3.1302    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.7112    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967    5.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256    5.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256    4.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401    3.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546    4.3677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401    3.1302    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   20.4256    6.8427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5690    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7124    6.8427    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   23.9980    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835    7.6677    0.0000 N   0  3  0  0  0  1  0  0  0  0  0  0
   21.1401    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 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
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  1 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 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
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 24 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 36 40  1  0  0  0  0
 33 41  2  0  0  0  0
M  CHG  6  13   1  16  -1  23  -1  31  -1  38  -1  40   1
M  RAD  2  13   2  40   2
M  END

HMDB0304276
     RDKit          3D
bisorganyltrisulfane
 67 66  0  0  0  0  0  0  0  0999 V2000
   -8.1479   -4.2052    2.6723 N   0  0  0  0  0  1  0  0  0  0  0  0
   -7.5116   -3.3852    3.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2557   -2.8194    3.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4269   -1.9710    1.8896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0486   -1.5249    1.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0282   -1.8386    2.1009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9683   -0.7072    0.3397 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6996   -0.1834   -0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8556    1.3235   -0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4546    2.2476   -0.7209 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7356    2.0538    0.4739 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5054    0.4695   -0.0946 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7434    0.8289   -1.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9032    1.7047   -0.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6551    1.1511    0.1993 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7801    0.3454   -0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1347    0.0976   -1.2064 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5904   -0.2407    1.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7381   -1.0187    0.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5753   -1.6201    1.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0677   -0.5061    2.4382 N   0  0  0  0  0  1  0  0  0  0  0  0
    8.7122   -2.3947    1.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4999   -3.5279    0.5883 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0165   -1.9144    1.0793 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.4867    3.1068   -0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7648    3.1300    0.5632 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3937    4.1646   -0.6543 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0993    4.4992   -1.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1507    3.5552   -2.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8410    3.0697   -1.2311 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4461    3.1522   -3.4645 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.5964   -0.6854   -1.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5075   -1.4075   -2.0755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4941   -0.3912   -2.4327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3917   -0.8790   -3.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4920   -0.4285   -4.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4071    0.3082   -4.2091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5372   -0.8170   -5.9734 O   0  0  0  0  0  1  0  0  0  0  0  0
   -8.3735   -2.3165    4.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3129   -1.1028    3.9462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3761   -2.7003    5.1093 O   0  0  0  0  0  1  0  0  0  0  0  0
   -7.1768   -4.0796    4.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5199   -3.6297    2.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7868   -2.2093    3.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9673   -1.0408    2.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9167   -2.5224    1.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8066   -0.4054   -0.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8868   -0.5448    0.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0972    1.5751    0.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7281    1.5676   -0.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1548   -0.1407   -1.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2437    1.3326   -2.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5804    1.6965   -1.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3636    1.3489    1.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9596    0.5596    1.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9070   -0.9512    1.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3959   -0.3608   -0.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3948   -1.8280   -0.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9062   -2.2347    2.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6981    3.3785   -1.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3703    3.2512    1.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0451    5.0031   -0.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5975    5.5080   -1.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3908    4.6948   -2.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7342    0.2042   -2.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4274   -0.6508   -4.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4432   -2.0071   -3.7402 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  1  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
  2 42  1  0
  3 43  1  0
  3 44  1  0
  4 45  1  0
  4 46  1  0
  7 47  1  0
  8 48  1  0
  9 49  1  0
  9 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 15 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 19 58  1  0
 20 59  1  0
 25 60  1  0
 26 61  1  0
 27 62  1  0
 28 63  1  0
 28 64  1  0
 34 65  1  0
 35 66  1  0
 35 67  1  0
M  CHG  6   1   1  21   1  24  -1  31  -1  38  -1  41  -1
M  RAD  2   1   2  21   2
M  END


  Mrv1533005141521412D          

 41 40  0  0  0  0            999 V2000
   18.9967    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822    6.4302    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677    6.8427    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    6.4302    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099    6.8427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    7.6677    0.0000 N   0  3  0  0  0  1  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4230    6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    5.6052    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.4243    5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099    5.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388    5.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388    4.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    3.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677    4.3677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    3.1302    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.7112    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967    5.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256    5.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256    4.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401    3.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546    4.3677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401    3.1302    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   20.4256    6.8427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5690    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7124    6.8427    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   23.9980    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835    7.6677    0.0000 N   0  3  0  0  0  1  0  0  0  0  0  0
   21.1401    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 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
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  1 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 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
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 24 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 36 40  1  0  0  0  0
 33 41  2  0  0  0  0
M  CHG  6  13   1  16  -1  23  -1  31  -1  38  -1  40   1
M  RAD  2  13   2  40   2
M  END
> <DATABASE_ID>
HMDB0304276

> <DATABASE_NAME>
hmdb

> <SMILES>
[N+]C(CCC(=O)NC(CSSSCC(NC(=O)CCC([N+])C([O-])=O)C(=O)NCC([O-])=O)C(O)NCC([O-])=O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H30N6O12S3/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/h9-12,17,23,33H,1-8H2,(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/q+2/p-4

> <INCHI_KEY>
DPTNZNQYVIPGGG-UHFFFAOYSA-J

> <FORMULA>
C20H26N6O12S3

> <MOLECULAR_WEIGHT>
638.64

> <EXACT_MASS>
638.078180983

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
58.169442524474306

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <ALOGPS_LOGP>
-1.71

> <JCHEM_LOGP>
-6.328498224085225

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
1.8804814513216224

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2824337416910985

> <JCHEM_POLAR_SURFACE_AREA>
326.19999999999993

> <JCHEM_REFRACTIVITY>
183.59010000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.64e-01 g/l

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304276
     RDKit          3D
bisorganyltrisulfane
 67 66  0  0  0  0  0  0  0  0999 V2000
   -8.1479   -4.2052    2.6723 N   0  0  0  0  0  1  0  0  0  0  0  0
   -7.5116   -3.3852    3.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2557   -2.8194    3.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4269   -1.9710    1.8896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0486   -1.5249    1.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0282   -1.8386    2.1009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9683   -0.7072    0.3397 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6996   -0.1834   -0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8556    1.3235   -0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4546    2.2476   -0.7209 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7356    2.0538    0.4739 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5054    0.4695   -0.0946 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7434    0.8289   -1.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9032    1.7047   -0.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6551    1.1511    0.1993 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7801    0.3454   -0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1347    0.0976   -1.2064 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5904   -0.2407    1.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7381   -1.0187    0.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5753   -1.6201    1.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0677   -0.5061    2.4382 N   0  0  0  0  0  1  0  0  0  0  0  0
    8.7122   -2.3947    1.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4999   -3.5279    0.5883 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0165   -1.9144    1.0793 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.4867    3.1068   -0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7648    3.1300    0.5632 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3937    4.1646   -0.6543 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0993    4.4992   -1.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1507    3.5552   -2.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8410    3.0697   -1.2311 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4461    3.1522   -3.4645 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.5964   -0.6854   -1.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5075   -1.4075   -2.0755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4941   -0.3912   -2.4327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3917   -0.8790   -3.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4920   -0.4285   -4.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4071    0.3082   -4.2091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5372   -0.8170   -5.9734 O   0  0  0  0  0  1  0  0  0  0  0  0
   -8.3735   -2.3165    4.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3129   -1.1028    3.9462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3761   -2.7003    5.1093 O   0  0  0  0  0  1  0  0  0  0  0  0
   -7.1768   -4.0796    4.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5199   -3.6297    2.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7868   -2.2093    3.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9673   -1.0408    2.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9167   -2.5224    1.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8066   -0.4054   -0.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8868   -0.5448    0.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0972    1.5751    0.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7281    1.5676   -0.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1548   -0.1407   -1.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2437    1.3326   -2.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5804    1.6965   -1.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3636    1.3489    1.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9596    0.5596    1.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9070   -0.9512    1.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3959   -0.3608   -0.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3948   -1.8280   -0.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9062   -2.2347    2.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6981    3.3785   -1.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3703    3.2512    1.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0451    5.0031   -0.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5975    5.5080   -1.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3908    4.6948   -2.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7342    0.2042   -2.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4274   -0.6508   -4.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4432   -2.0071   -3.7402 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  1  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
  2 42  1  0
  3 43  1  0
  3 44  1  0
  4 45  1  0
  4 46  1  0
  7 47  1  0
  8 48  1  0
  9 49  1  0
  9 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 15 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 19 58  1  0
 20 59  1  0
 25 60  1  0
 26 61  1  0
 27 62  1  0
 28 63  1  0
 28 64  1  0
 34 65  1  0
 35 66  1  0
 35 67  1  0
M  CHG  6   1   1  21   1  24  -1  31  -1  38  -1  41  -1
M  RAD  2   1   2  21   2
M  END

HEADER    PROTEIN                                 14-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-15         0                                  
HETATM    1  C   UNK     0      35.460  12.773   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0      34.127  12.003   0.000  0.00  0.00           S+0
HETATM    3  S   UNK     0      32.793  12.773   0.000  0.00  0.00           S+0
HETATM    4  S   UNK     0      31.459  12.003   0.000  0.00  0.00           S+0
HETATM    5  C   UNK     0      30.126  12.773   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      28.792  12.003   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      27.458  12.773   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      26.125  12.003   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      26.125  10.463   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      24.791  12.773   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.457  12.003   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.124  12.773   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      22.124  14.313   0.000  0.00  0.00           N+1
HETATM   14  C   UNK     0      20.790  12.003   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      19.456  12.773   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      20.790  10.463   0.000  0.00  0.00           O-1
HETATM   17  C   UNK     0      28.792  10.463   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      27.458   9.693   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0      30.126   9.693   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      30.126   8.153   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      31.459   7.383   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      32.793   8.153   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      31.459   5.843   0.000  0.00  0.00           O-1
HETATM   24  C   UNK     0      36.794  12.003   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      36.794  10.463   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      35.460   9.693   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0      38.128   9.693   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      38.128   8.153   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      39.462   7.383   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      40.795   8.153   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      39.462   5.843   0.000  0.00  0.00           O-1
HETATM   32  N   UNK     0      38.128  12.773   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      39.462  12.003   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      40.795  12.773   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      42.129  12.003   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      43.463  12.773   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      44.796  12.003   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      46.130  12.773   0.000  0.00  0.00           O-1
HETATM   39  O   UNK     0      44.796  10.463   0.000  0.00  0.00           O+0
HETATM   40  N   UNK     0      43.463  14.313   0.000  0.00  0.00           N+1
HETATM   41  O   UNK     0      39.462  10.463   0.000  0.00  0.00           O+0
CONECT    1    2   24                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   17                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17    6   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24    1   25   32                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   24   33                                                       
CONECT   33   32   34   41                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   40                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   36                                                            
CONECT   41   33                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   80    0
END

COMPND    HMDB0304276
HETATM    1  N1  UNL     1      -8.148  -4.205   2.672  1.00  0.00           N1+
HETATM    2  C1  UNL     1      -7.512  -3.385   3.688  1.00  0.00           C  
HETATM    3  C2  UNL     1      -6.256  -2.819   3.118  1.00  0.00           C  
HETATM    4  C3  UNL     1      -6.427  -1.971   1.890  1.00  0.00           C  
HETATM    5  C4  UNL     1      -5.049  -1.525   1.486  1.00  0.00           C  
HETATM    6  O1  UNL     1      -4.028  -1.839   2.101  1.00  0.00           O  
HETATM    7  N2  UNL     1      -4.968  -0.707   0.340  1.00  0.00           N  
HETATM    8  C5  UNL     1      -3.700  -0.183  -0.195  1.00  0.00           C  
HETATM    9  C6  UNL     1      -3.856   1.323  -0.134  1.00  0.00           C  
HETATM   10  S1  UNL     1      -2.455   2.248  -0.721  1.00  0.00           S  
HETATM   11  S2  UNL     1      -0.736   2.054   0.474  1.00  0.00           S  
HETATM   12  S3  UNL     1       0.505   0.469  -0.095  1.00  0.00           S  
HETATM   13  C7  UNL     1       1.743   0.829  -1.295  1.00  0.00           C  
HETATM   14  C8  UNL     1       2.903   1.705  -0.877  1.00  0.00           C  
HETATM   15  N3  UNL     1       3.655   1.151   0.199  1.00  0.00           N  
HETATM   16  C9  UNL     1       4.780   0.345  -0.036  1.00  0.00           C  
HETATM   17  O2  UNL     1       5.135   0.098  -1.206  1.00  0.00           O  
HETATM   18  C10 UNL     1       5.590  -0.241   1.075  1.00  0.00           C  
HETATM   19  C11 UNL     1       6.738  -1.019   0.499  1.00  0.00           C  
HETATM   20  C12 UNL     1       7.575  -1.620   1.626  1.00  0.00           C  
HETATM   21  N4  UNL     1       8.068  -0.506   2.438  1.00  0.00           N1+
HETATM   22  C13 UNL     1       8.712  -2.395   1.077  1.00  0.00           C  
HETATM   23  O3  UNL     1       8.500  -3.528   0.588  1.00  0.00           O  
HETATM   24  O4  UNL     1      10.016  -1.914   1.079  1.00  0.00           O1-
HETATM   25  C14 UNL     1       2.487   3.107  -0.652  1.00  0.00           C  
HETATM   26  O5  UNL     1       1.765   3.130   0.563  1.00  0.00           O  
HETATM   27  N5  UNL     1       3.394   4.165  -0.654  1.00  0.00           N  
HETATM   28  C15 UNL     1       4.099   4.499  -1.820  1.00  0.00           C  
HETATM   29  C16 UNL     1       5.151   3.555  -2.168  1.00  0.00           C  
HETATM   30  O6  UNL     1       5.841   3.070  -1.231  1.00  0.00           O  
HETATM   31  O7  UNL     1       5.446   3.152  -3.465  1.00  0.00           O1-
HETATM   32  C17 UNL     1      -3.596  -0.685  -1.587  1.00  0.00           C  
HETATM   33  O8  UNL     1      -4.507  -1.408  -2.076  1.00  0.00           O  
HETATM   34  N6  UNL     1      -2.494  -0.391  -2.433  1.00  0.00           N  
HETATM   35  C18 UNL     1      -2.392  -0.879  -3.787  1.00  0.00           C  
HETATM   36  C19 UNL     1      -3.492  -0.429  -4.646  1.00  0.00           C  
HETATM   37  O9  UNL     1      -4.407   0.308  -4.209  1.00  0.00           O  
HETATM   38  O10 UNL     1      -3.537  -0.817  -5.973  1.00  0.00           O1-
HETATM   39  C20 UNL     1      -8.373  -2.317   4.212  1.00  0.00           C  
HETATM   40  O11 UNL     1      -8.313  -1.103   3.946  1.00  0.00           O  
HETATM   41  O12 UNL     1      -9.376  -2.700   5.109  1.00  0.00           O1-
HETATM   42  H1  UNL     1      -7.177  -4.080   4.527  1.00  0.00           H  
HETATM   43  H2  UNL     1      -5.520  -3.630   2.847  1.00  0.00           H  
HETATM   44  H3  UNL     1      -5.787  -2.209   3.947  1.00  0.00           H  
HETATM   45  H4  UNL     1      -6.967  -1.041   2.125  1.00  0.00           H  
HETATM   46  H5  UNL     1      -6.917  -2.522   1.063  1.00  0.00           H  
HETATM   47  H6  UNL     1      -5.807  -0.405  -0.226  1.00  0.00           H  
HETATM   48  H7  UNL     1      -2.887  -0.545   0.433  1.00  0.00           H  
HETATM   49  H8  UNL     1      -4.097   1.575   0.921  1.00  0.00           H  
HETATM   50  H9  UNL     1      -4.728   1.568  -0.779  1.00  0.00           H  
HETATM   51  H10 UNL     1       2.155  -0.141  -1.681  1.00  0.00           H  
HETATM   52  H11 UNL     1       1.244   1.333  -2.177  1.00  0.00           H  
HETATM   53  H12 UNL     1       3.580   1.696  -1.809  1.00  0.00           H  
HETATM   54  H13 UNL     1       3.364   1.349   1.196  1.00  0.00           H  
HETATM   55  H14 UNL     1       5.960   0.560   1.731  1.00  0.00           H  
HETATM   56  H15 UNL     1       4.907  -0.951   1.601  1.00  0.00           H  
HETATM   57  H16 UNL     1       7.396  -0.361  -0.114  1.00  0.00           H  
HETATM   58  H17 UNL     1       6.395  -1.828  -0.163  1.00  0.00           H  
HETATM   59  H18 UNL     1       6.906  -2.235   2.259  1.00  0.00           H  
HETATM   60  H19 UNL     1       1.698   3.378  -1.460  1.00  0.00           H  
HETATM   61  H20 UNL     1       2.370   3.251   1.337  1.00  0.00           H  
HETATM   62  H21 UNL     1       3.045   5.003  -0.150  1.00  0.00           H  
HETATM   63  H22 UNL     1       4.597   5.508  -1.639  1.00  0.00           H  
HETATM   64  H23 UNL     1       3.391   4.695  -2.669  1.00  0.00           H  
HETATM   65  H24 UNL     1      -1.734   0.204  -2.044  1.00  0.00           H  
HETATM   66  H25 UNL     1      -1.427  -0.651  -4.254  1.00  0.00           H  
HETATM   67  H26 UNL     1      -2.443  -2.007  -3.740  1.00  0.00           H  
CONECT    1    2
CONECT    2    3   39   42
CONECT    3    4   43   44
CONECT    4    5   45   46
CONECT    5    6    6    7
CONECT    7    8   47
CONECT    8    9   32   48
CONECT    9   10   49   50
CONECT   10   11
CONECT   11   12
CONECT   12   13
CONECT   13   14   51   52
CONECT   14   15   25   53
CONECT   15   16   54
CONECT   16   17   17   18
CONECT   18   19   55   56
CONECT   19   20   57   58
CONECT   20   21   22   59
CONECT   22   23   23   24
CONECT   25   26   27   60
CONECT   26   61
CONECT   27   28   62
CONECT   28   29   63   64
CONECT   29   30   30   31
CONECT   32   33   33   34
CONECT   34   35   65
CONECT   35   36   66   67
CONECT   36   37   37   38
CONECT   39   40   40   41
END

HMDB0304276
     RDKit          3D
bisorganyltrisulfane
 67 66  0  0  0  0  0  0  0  0999 V2000
   -8.1479   -4.2052    2.6723 N   0  0  0  0  0  1  0  0  0  0  0  0
   -7.5116   -3.3852    3.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2557   -2.8194    3.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4269   -1.9710    1.8896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0486   -1.5249    1.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0282   -1.8386    2.1009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9683   -0.7072    0.3397 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6996   -0.1834   -0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8556    1.3235   -0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4546    2.2476   -0.7209 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7356    2.0538    0.4739 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5054    0.4695   -0.0946 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7434    0.8289   -1.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9032    1.7047   -0.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6551    1.1511    0.1993 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7801    0.3454   -0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1347    0.0976   -1.2064 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5904   -0.2407    1.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7381   -1.0187    0.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5753   -1.6201    1.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0677   -0.5061    2.4382 N   0  0  0  0  0  1  0  0  0  0  0  0
    8.7122   -2.3947    1.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4999   -3.5279    0.5883 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0165   -1.9144    1.0793 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.4867    3.1068   -0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7648    3.1300    0.5632 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3937    4.1646   -0.6543 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0993    4.4992   -1.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1507    3.5552   -2.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8410    3.0697   -1.2311 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4461    3.1522   -3.4645 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.5964   -0.6854   -1.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5075   -1.4075   -2.0755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4941   -0.3912   -2.4327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3917   -0.8790   -3.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4920   -0.4285   -4.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4071    0.3082   -4.2091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5372   -0.8170   -5.9734 O   0  0  0  0  0  1  0  0  0  0  0  0
   -8.3735   -2.3165    4.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3129   -1.1028    3.9462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3761   -2.7003    5.1093 O   0  0  0  0  0  1  0  0  0  0  0  0
   -7.1768   -4.0796    4.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5199   -3.6297    2.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7868   -2.2093    3.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9673   -1.0408    2.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9167   -2.5224    1.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8066   -0.4054   -0.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8868   -0.5448    0.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0972    1.5751    0.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7281    1.5676   -0.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1548   -0.1407   -1.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2437    1.3326   -2.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5804    1.6965   -1.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3636    1.3489    1.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9596    0.5596    1.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9070   -0.9512    1.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3959   -0.3608   -0.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3948   -1.8280   -0.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9062   -2.2347    2.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6981    3.3785   -1.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3703    3.2512    1.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0451    5.0031   -0.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5975    5.5080   -1.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3908    4.6948   -2.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7342    0.2042   -2.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4274   -0.6508   -4.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4432   -2.0071   -3.7402 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  1  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
  2 42  1  0
  3 43  1  0
  3 44  1  0
  4 45  1  0
  4 46  1  0
  7 47  1  0
  8 48  1  0
  9 49  1  0
  9 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 15 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 19 58  1  0
 20 59  1  0
 25 60  1  0
 26 61  1  0
 27 62  1  0
 28 63  1  0
 28 64  1  0
 34 65  1  0
 35 66  1  0
 35 67  1  0
M  CHG  6   1   1  21   1  24  -1  31  -1  38  -1  41  -1
M  RAD  2   1   2  21   2
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Bisorganyltrisulphane	Generator

Chemical Formula

C₂₀H₂₆N₆O₁₂S₃

Average Molecular Weight

638.64

Monoisotopic Molecular Weight

638.078180983

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[N+]C(CCC(=O)NC(CSSSCC(NC(=O)CCC([N+])C([O-])=O)C(=O)NCC([O-])=O)C(O)NCC([O-])=O)C([O-])=O

InChI Identifier

InChI=1S/C20H30N6O12S3/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/h9-12,17,23,33H,1-8H2,(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/q+2/p-4

InChI Key

DPTNZNQYVIPGGG-UHFFFAOYSA-J

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Gamma-glutamyl alpha peptide
Glutamine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Tetracarboxylic acid or derivatives
Alpha-amino acid amide
Cysteine or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Fatty amide
N-acyl-amine
Fatty acyl
Organic trisulfide
Amino acid or derivatives
Carboxamide group
Carboxylic acid salt
Amino acid
Hemiaminal
Secondary carboxylic acid amide
Secondary amine
Sulfenyl compound
Alkanolamine
Carboxylic acid
Secondary aliphatic amine
Amine
Organosulfur compound
Organic oxide
Organic oxygen compound
Organopnictogen compound
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic salt
Organonitrogen compound
Organooxygen compound
Organic anion
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

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	-1.7	ALOGPS
logP	-6.3	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	1.28	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	326.2 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	183.59 m³·mol⁻¹	ChemAxon
Polarizability	58.17 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]+	224.121	32859911
AllCCS	[M+H-H2O]+	223.565	32859911
AllCCS	[M+Na]+	224.725	32859911
AllCCS	[M+NH4]+	224.596	32859911
AllCCS	[M-H]-	156.639	32859911
AllCCS	[M+Na-2H]-	156.695	32859911
AllCCS	[M+HCOO]-	156.937	32859911
DeepCCS	[M+H]+	214.742	30932474
DeepCCS	[M-H]-	212.246	30932474
DeepCCS	[M-2H]-	245.696	30932474
DeepCCS	[M+Na]+	221.908	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
bisorganyltrisulfane,1TMS,isomer #1	C[Si](C)(C)OC(NCC(=O)[O-])C(CSSSCC(NC(=O)CCC([N+])C(=O)[O-])C(=O)NCC(=O)[O-])NC(=O)CCC([N+])C(=O)[O-]	4879.5	Semi standard non polar	33892256
bisorganyltrisulfane,1TMS,isomer #1	C[Si](C)(C)OC(NCC(=O)[O-])C(CSSSCC(NC(=O)CCC([N+])C(=O)[O-])C(=O)NCC(=O)[O-])NC(=O)CCC([N+])C(=O)[O-]	4936.2	Standard non polar	33892256
bisorganyltrisulfane,1TMS,isomer #1	C[Si](C)(C)OC(NCC(=O)[O-])C(CSSSCC(NC(=O)CCC([N+])C(=O)[O-])C(=O)NCC(=O)[O-])NC(=O)CCC([N+])C(=O)[O-]	8304.5	Standard polar	33892256
bisorganyltrisulfane,1TMS,isomer #2	C[Si](C)(C)N(C(=O)CCC([N+])C(=O)[O-])C(CSSSCC(NC(=O)CCC([N+])C(=O)[O-])C(=O)NCC(=O)[O-])C(O)NCC(=O)[O-]	4895.3	Semi standard non polar	33892256
bisorganyltrisulfane,1TMS,isomer #2	C[Si](C)(C)N(C(=O)CCC([N+])C(=O)[O-])C(CSSSCC(NC(=O)CCC([N+])C(=O)[O-])C(=O)NCC(=O)[O-])C(O)NCC(=O)[O-]	4939.4	Standard non polar	33892256
bisorganyltrisulfane,1TMS,isomer #2	C[Si](C)(C)N(C(=O)CCC([N+])C(=O)[O-])C(CSSSCC(NC(=O)CCC([N+])C(=O)[O-])C(=O)NCC(=O)[O-])C(O)NCC(=O)[O-]	8413.8	Standard polar	33892256
bisorganyltrisulfane,1TMS,isomer #3	C[Si](C)(C)N(C(=O)CCC([N+])C(=O)[O-])C(CSSSCC(NC(=O)CCC([N+])C(=O)[O-])C(O)NCC(=O)[O-])C(=O)NCC(=O)[O-]	4904.4	Semi standard non polar	33892256
bisorganyltrisulfane,1TMS,isomer #3	C[Si](C)(C)N(C(=O)CCC([N+])C(=O)[O-])C(CSSSCC(NC(=O)CCC([N+])C(=O)[O-])C(O)NCC(=O)[O-])C(=O)NCC(=O)[O-]	4968.9	Standard non polar	33892256
bisorganyltrisulfane,1TMS,isomer #3	C[Si](C)(C)N(C(=O)CCC([N+])C(=O)[O-])C(CSSSCC(NC(=O)CCC([N+])C(=O)[O-])C(O)NCC(=O)[O-])C(=O)NCC(=O)[O-]	8407.8	Standard polar	33892256
bisorganyltrisulfane,1TMS,isomer #4	C[Si](C)(C)N(CC(=O)[O-])C(=O)C(CSSSCC(NC(=O)CCC([N+])C(=O)[O-])C(O)NCC(=O)[O-])NC(=O)CCC([N+])C(=O)[O-]	4973.6	Semi standard non polar	33892256
bisorganyltrisulfane,1TMS,isomer #4	C[Si](C)(C)N(CC(=O)[O-])C(=O)C(CSSSCC(NC(=O)CCC([N+])C(=O)[O-])C(O)NCC(=O)[O-])NC(=O)CCC([N+])C(=O)[O-]	4938.3	Standard non polar	33892256
bisorganyltrisulfane,1TMS,isomer #4	C[Si](C)(C)N(CC(=O)[O-])C(=O)C(CSSSCC(NC(=O)CCC([N+])C(=O)[O-])C(O)NCC(=O)[O-])NC(=O)CCC([N+])C(=O)[O-]	8345.1	Standard polar	33892256
bisorganyltrisulfane,1TMS,isomer #5	C[Si](C)(C)N(CC(=O)[O-])C(O)C(CSSSCC(NC(=O)CCC([N+])C(=O)[O-])C(=O)NCC(=O)[O-])NC(=O)CCC([N+])C(=O)[O-]	4963.0	Semi standard non polar	33892256
bisorganyltrisulfane,1TMS,isomer #5	C[Si](C)(C)N(CC(=O)[O-])C(O)C(CSSSCC(NC(=O)CCC([N+])C(=O)[O-])C(=O)NCC(=O)[O-])NC(=O)CCC([N+])C(=O)[O-]	4964.8	Standard non polar	33892256
bisorganyltrisulfane,1TMS,isomer #5	C[Si](C)(C)N(CC(=O)[O-])C(O)C(CSSSCC(NC(=O)CCC([N+])C(=O)[O-])C(=O)NCC(=O)[O-])NC(=O)CCC([N+])C(=O)[O-]	8364.5	Standard polar	33892256
bisorganyltrisulfane,2TMS,isomer #1	C[Si](C)(C)OC(C(CSSSCC(NC(=O)CCC([N+])C(=O)[O-])C(=O)NCC(=O)[O-])NC(=O)CCC([N+])C(=O)[O-])N(CC(=O)[O-])[Si](C)(C)C	4910.4	Semi standard non polar	33892256
bisorganyltrisulfane,2TMS,isomer #1	C[Si](C)(C)OC(C(CSSSCC(NC(=O)CCC([N+])C(=O)[O-])C(=O)NCC(=O)[O-])NC(=O)CCC([N+])C(=O)[O-])N(CC(=O)[O-])[Si](C)(C)C	4940.7	Standard non polar	33892256
bisorganyltrisulfane,2TMS,isomer #1	C[Si](C)(C)OC(C(CSSSCC(NC(=O)CCC([N+])C(=O)[O-])C(=O)NCC(=O)[O-])NC(=O)CCC([N+])C(=O)[O-])N(CC(=O)[O-])[Si](C)(C)C	7793.3	Standard polar	33892256
bisorganyltrisulfane,2TMS,isomer #10	C[Si](C)(C)N(CC(=O)[O-])C(=O)C(CSSSCC(NC(=O)CCC([N+])C(=O)[O-])C(O)N(CC(=O)[O-])[Si](C)(C)C)NC(=O)CCC([N+])C(=O)[O-]	4920.4	Semi standard non polar	33892256
bisorganyltrisulfane,2TMS,isomer #10	C[Si](C)(C)N(CC(=O)[O-])C(=O)C(CSSSCC(NC(=O)CCC([N+])C(=O)[O-])C(O)N(CC(=O)[O-])[Si](C)(C)C)NC(=O)CCC([N+])C(=O)[O-]	4937.4	Standard non polar	33892256
bisorganyltrisulfane,2TMS,isomer #10	C[Si](C)(C)N(CC(=O)[O-])C(=O)C(CSSSCC(NC(=O)CCC([N+])C(=O)[O-])C(O)N(CC(=O)[O-])[Si](C)(C)C)NC(=O)CCC([N+])C(=O)[O-]	7830.2	Standard polar	33892256
bisorganyltrisulfane,2TMS,isomer #2	C[Si](C)(C)OC(NCC(=O)[O-])C(CSSSCC(C(=O)NCC(=O)[O-])N(C(=O)CCC([N+])C(=O)[O-])[Si](C)(C)C)NC(=O)CCC([N+])C(=O)[O-]	4781.0	Semi standard non polar	33892256
bisorganyltrisulfane,2TMS,isomer #2	C[Si](C)(C)OC(NCC(=O)[O-])C(CSSSCC(C(=O)NCC(=O)[O-])N(C(=O)CCC([N+])C(=O)[O-])[Si](C)(C)C)NC(=O)CCC([N+])C(=O)[O-]	4948.0	Standard non polar	33892256
bisorganyltrisulfane,2TMS,isomer #2	C[Si](C)(C)OC(NCC(=O)[O-])C(CSSSCC(C(=O)NCC(=O)[O-])N(C(=O)CCC([N+])C(=O)[O-])[Si](C)(C)C)NC(=O)CCC([N+])C(=O)[O-]	7810.0	Standard polar	33892256
bisorganyltrisulfane,2TMS,isomer #3	C[Si](C)(C)OC(NCC(=O)[O-])C(CSSSCC(NC(=O)CCC([N+])C(=O)[O-])C(=O)N(CC(=O)[O-])[Si](C)(C)C)NC(=O)CCC([N+])C(=O)[O-]	4849.9	Semi standard non polar	33892256
bisorganyltrisulfane,2TMS,isomer #3	C[Si](C)(C)OC(NCC(=O)[O-])C(CSSSCC(NC(=O)CCC([N+])C(=O)[O-])C(=O)N(CC(=O)[O-])[Si](C)(C)C)NC(=O)CCC([N+])C(=O)[O-]	4906.3	Standard non polar	33892256
bisorganyltrisulfane,2TMS,isomer #3	C[Si](C)(C)OC(NCC(=O)[O-])C(CSSSCC(NC(=O)CCC([N+])C(=O)[O-])C(=O)N(CC(=O)[O-])[Si](C)(C)C)NC(=O)CCC([N+])C(=O)[O-]	7765.9	Standard polar	33892256
bisorganyltrisulfane,2TMS,isomer #4	C[Si](C)(C)OC(NCC(=O)[O-])C(CSSSCC(NC(=O)CCC([N+])C(=O)[O-])C(=O)NCC(=O)[O-])N(C(=O)CCC([N+])C(=O)[O-])[Si](C)(C)C	4820.6	Semi standard non polar	33892256
bisorganyltrisulfane,2TMS,isomer #4	C[Si](C)(C)OC(NCC(=O)[O-])C(CSSSCC(NC(=O)CCC([N+])C(=O)[O-])C(=O)NCC(=O)[O-])N(C(=O)CCC([N+])C(=O)[O-])[Si](C)(C)C	4920.3	Standard non polar	33892256
bisorganyltrisulfane,2TMS,isomer #4	C[Si](C)(C)OC(NCC(=O)[O-])C(CSSSCC(NC(=O)CCC([N+])C(=O)[O-])C(=O)NCC(=O)[O-])N(C(=O)CCC([N+])C(=O)[O-])[Si](C)(C)C	7824.9	Standard polar	33892256
bisorganyltrisulfane,2TMS,isomer #5	C[Si](C)(C)N(C(=O)CCC([N+])C(=O)[O-])C(CSSSCC(C(O)NCC(=O)[O-])N(C(=O)CCC([N+])C(=O)[O-])[Si](C)(C)C)C(=O)NCC(=O)[O-]	4771.7	Semi standard non polar	33892256
bisorganyltrisulfane,2TMS,isomer #5	C[Si](C)(C)N(C(=O)CCC([N+])C(=O)[O-])C(CSSSCC(C(O)NCC(=O)[O-])N(C(=O)CCC([N+])C(=O)[O-])[Si](C)(C)C)C(=O)NCC(=O)[O-]	4959.2	Standard non polar	33892256
bisorganyltrisulfane,2TMS,isomer #5	C[Si](C)(C)N(C(=O)CCC([N+])C(=O)[O-])C(CSSSCC(C(O)NCC(=O)[O-])N(C(=O)CCC([N+])C(=O)[O-])[Si](C)(C)C)C(=O)NCC(=O)[O-]	7904.0	Standard polar	33892256
bisorganyltrisulfane,2TMS,isomer #6	C[Si](C)(C)N(CC(=O)[O-])C(=O)C(CSSSCC(C(O)NCC(=O)[O-])N(C(=O)CCC([N+])C(=O)[O-])[Si](C)(C)C)NC(=O)CCC([N+])C(=O)[O-]	4841.5	Semi standard non polar	33892256
bisorganyltrisulfane,2TMS,isomer #6	C[Si](C)(C)N(CC(=O)[O-])C(=O)C(CSSSCC(C(O)NCC(=O)[O-])N(C(=O)CCC([N+])C(=O)[O-])[Si](C)(C)C)NC(=O)CCC([N+])C(=O)[O-]	4926.2	Standard non polar	33892256
bisorganyltrisulfane,2TMS,isomer #6	C[Si](C)(C)N(CC(=O)[O-])C(=O)C(CSSSCC(C(O)NCC(=O)[O-])N(C(=O)CCC([N+])C(=O)[O-])[Si](C)(C)C)NC(=O)CCC([N+])C(=O)[O-]	7857.5	Standard polar	33892256
bisorganyltrisulfane,2TMS,isomer #7	C[Si](C)(C)N(CC(=O)[O-])C(O)C(CSSSCC(NC(=O)CCC([N+])C(=O)[O-])C(=O)NCC(=O)[O-])N(C(=O)CCC([N+])C(=O)[O-])[Si](C)(C)C	4868.5	Semi standard non polar	33892256
bisorganyltrisulfane,2TMS,isomer #7	C[Si](C)(C)N(CC(=O)[O-])C(O)C(CSSSCC(NC(=O)CCC([N+])C(=O)[O-])C(=O)NCC(=O)[O-])N(C(=O)CCC([N+])C(=O)[O-])[Si](C)(C)C	4942.2	Standard non polar	33892256
bisorganyltrisulfane,2TMS,isomer #7	C[Si](C)(C)N(CC(=O)[O-])C(O)C(CSSSCC(NC(=O)CCC([N+])C(=O)[O-])C(=O)NCC(=O)[O-])N(C(=O)CCC([N+])C(=O)[O-])[Si](C)(C)C	7881.5	Standard polar	33892256
bisorganyltrisulfane,2TMS,isomer #8	C[Si](C)(C)N(CC(=O)[O-])C(O)C(CSSSCC(C(=O)NCC(=O)[O-])N(C(=O)CCC([N+])C(=O)[O-])[Si](C)(C)C)NC(=O)CCC([N+])C(=O)[O-]	4845.4	Semi standard non polar	33892256
bisorganyltrisulfane,2TMS,isomer #8	C[Si](C)(C)N(CC(=O)[O-])C(O)C(CSSSCC(C(=O)NCC(=O)[O-])N(C(=O)CCC([N+])C(=O)[O-])[Si](C)(C)C)NC(=O)CCC([N+])C(=O)[O-]	4971.1	Standard non polar	33892256
bisorganyltrisulfane,2TMS,isomer #8	C[Si](C)(C)N(CC(=O)[O-])C(O)C(CSSSCC(C(=O)NCC(=O)[O-])N(C(=O)CCC([N+])C(=O)[O-])[Si](C)(C)C)NC(=O)CCC([N+])C(=O)[O-]	7875.8	Standard polar	33892256
bisorganyltrisulfane,2TMS,isomer #9	C[Si](C)(C)N(CC(=O)[O-])C(=O)C(CSSSCC(NC(=O)CCC([N+])C(=O)[O-])C(O)NCC(=O)[O-])N(C(=O)CCC([N+])C(=O)[O-])[Si](C)(C)C	4848.4	Semi standard non polar	33892256
bisorganyltrisulfane,2TMS,isomer #9	C[Si](C)(C)N(CC(=O)[O-])C(=O)C(CSSSCC(NC(=O)CCC([N+])C(=O)[O-])C(O)NCC(=O)[O-])N(C(=O)CCC([N+])C(=O)[O-])[Si](C)(C)C	4948.9	Standard non polar	33892256
bisorganyltrisulfane,2TMS,isomer #9	C[Si](C)(C)N(CC(=O)[O-])C(=O)C(CSSSCC(NC(=O)CCC([N+])C(=O)[O-])C(O)NCC(=O)[O-])N(C(=O)CCC([N+])C(=O)[O-])[Si](C)(C)C	7854.7	Standard polar	33892256
bisorganyltrisulfane,3TMS,isomer #1	C[Si](C)(C)OC(C(CSSSCC(C(=O)NCC(=O)[O-])N(C(=O)CCC([N+])C(=O)[O-])[Si](C)(C)C)NC(=O)CCC([N+])C(=O)[O-])N(CC(=O)[O-])[Si](C)(C)C	4802.1	Semi standard non polar	33892256
bisorganyltrisulfane,3TMS,isomer #1	C[Si](C)(C)OC(C(CSSSCC(C(=O)NCC(=O)[O-])N(C(=O)CCC([N+])C(=O)[O-])[Si](C)(C)C)NC(=O)CCC([N+])C(=O)[O-])N(CC(=O)[O-])[Si](C)(C)C	4973.9	Standard non polar	33892256
bisorganyltrisulfane,3TMS,isomer #1	C[Si](C)(C)OC(C(CSSSCC(C(=O)NCC(=O)[O-])N(C(=O)CCC([N+])C(=O)[O-])[Si](C)(C)C)NC(=O)CCC([N+])C(=O)[O-])N(CC(=O)[O-])[Si](C)(C)C	7370.8	Standard polar	33892256
bisorganyltrisulfane,3TMS,isomer #10	C[Si](C)(C)N(CC(=O)[O-])C(=O)C(CSSSCC(NC(=O)CCC([N+])C(=O)[O-])C(O)N(CC(=O)[O-])[Si](C)(C)C)N(C(=O)CCC([N+])C(=O)[O-])[Si](C)(C)C	4809.4	Semi standard non polar	33892256
bisorganyltrisulfane,3TMS,isomer #10	C[Si](C)(C)N(CC(=O)[O-])C(=O)C(CSSSCC(NC(=O)CCC([N+])C(=O)[O-])C(O)N(CC(=O)[O-])[Si](C)(C)C)N(C(=O)CCC([N+])C(=O)[O-])[Si](C)(C)C	4964.1	Standard non polar	33892256
bisorganyltrisulfane,3TMS,isomer #10	C[Si](C)(C)N(CC(=O)[O-])C(=O)C(CSSSCC(NC(=O)CCC([N+])C(=O)[O-])C(O)N(CC(=O)[O-])[Si](C)(C)C)N(C(=O)CCC([N+])C(=O)[O-])[Si](C)(C)C	7409.5	Standard polar	33892256
bisorganyltrisulfane,3TMS,isomer #2	C[Si](C)(C)OC(C(CSSSCC(NC(=O)CCC([N+])C(=O)[O-])C(=O)N(CC(=O)[O-])[Si](C)(C)C)NC(=O)CCC([N+])C(=O)[O-])N(CC(=O)[O-])[Si](C)(C)C	4863.4	Semi standard non polar	33892256
bisorganyltrisulfane,3TMS,isomer #2	C[Si](C)(C)OC(C(CSSSCC(NC(=O)CCC([N+])C(=O)[O-])C(=O)N(CC(=O)[O-])[Si](C)(C)C)NC(=O)CCC([N+])C(=O)[O-])N(CC(=O)[O-])[Si](C)(C)C	4939.3	Standard non polar	33892256
bisorganyltrisulfane,3TMS,isomer #2	C[Si](C)(C)OC(C(CSSSCC(NC(=O)CCC([N+])C(=O)[O-])C(=O)N(CC(=O)[O-])[Si](C)(C)C)NC(=O)CCC([N+])C(=O)[O-])N(CC(=O)[O-])[Si](C)(C)C	7334.2	Standard polar	33892256
bisorganyltrisulfane,3TMS,isomer #3	C[Si](C)(C)OC(C(CSSSCC(NC(=O)CCC([N+])C(=O)[O-])C(=O)NCC(=O)[O-])N(C(=O)CCC([N+])C(=O)[O-])[Si](C)(C)C)N(CC(=O)[O-])[Si](C)(C)C	4822.6	Semi standard non polar	33892256
bisorganyltrisulfane,3TMS,isomer #3	C[Si](C)(C)OC(C(CSSSCC(NC(=O)CCC([N+])C(=O)[O-])C(=O)NCC(=O)[O-])N(C(=O)CCC([N+])C(=O)[O-])[Si](C)(C)C)N(CC(=O)[O-])[Si](C)(C)C	4961.6	Standard non polar	33892256
bisorganyltrisulfane,3TMS,isomer #3	C[Si](C)(C)OC(C(CSSSCC(NC(=O)CCC([N+])C(=O)[O-])C(=O)NCC(=O)[O-])N(C(=O)CCC([N+])C(=O)[O-])[Si](C)(C)C)N(CC(=O)[O-])[Si](C)(C)C	7381.2	Standard polar	33892256
bisorganyltrisulfane,3TMS,isomer #4	C[Si](C)(C)OC(NCC(=O)[O-])C(CSSSCC(C(=O)N(CC(=O)[O-])[Si](C)(C)C)N(C(=O)CCC([N+])C(=O)[O-])[Si](C)(C)C)NC(=O)CCC([N+])C(=O)[O-]	4735.6	Semi standard non polar	33892256
bisorganyltrisulfane,3TMS,isomer #4	C[Si](C)(C)OC(NCC(=O)[O-])C(CSSSCC(C(=O)N(CC(=O)[O-])[Si](C)(C)C)N(C(=O)CCC([N+])C(=O)[O-])[Si](C)(C)C)NC(=O)CCC([N+])C(=O)[O-]	4940.8	Standard non polar	33892256
bisorganyltrisulfane,3TMS,isomer #4	C[Si](C)(C)OC(NCC(=O)[O-])C(CSSSCC(C(=O)N(CC(=O)[O-])[Si](C)(C)C)N(C(=O)CCC([N+])C(=O)[O-])[Si](C)(C)C)NC(=O)CCC([N+])C(=O)[O-]	7344.3	Standard polar	33892256
bisorganyltrisulfane,3TMS,isomer #5	C[Si](C)(C)OC(NCC(=O)[O-])C(CSSSCC(C(=O)NCC(=O)[O-])N(C(=O)CCC([N+])C(=O)[O-])[Si](C)(C)C)N(C(=O)CCC([N+])C(=O)[O-])[Si](C)(C)C	4695.5	Semi standard non polar	33892256
bisorganyltrisulfane,3TMS,isomer #5	C[Si](C)(C)OC(NCC(=O)[O-])C(CSSSCC(C(=O)NCC(=O)[O-])N(C(=O)CCC([N+])C(=O)[O-])[Si](C)(C)C)N(C(=O)CCC([N+])C(=O)[O-])[Si](C)(C)C	4968.1	Standard non polar	33892256
bisorganyltrisulfane,3TMS,isomer #5	C[Si](C)(C)OC(NCC(=O)[O-])C(CSSSCC(C(=O)NCC(=O)[O-])N(C(=O)CCC([N+])C(=O)[O-])[Si](C)(C)C)N(C(=O)CCC([N+])C(=O)[O-])[Si](C)(C)C	7393.0	Standard polar	33892256
bisorganyltrisulfane,3TMS,isomer #6	C[Si](C)(C)OC(NCC(=O)[O-])C(CSSSCC(NC(=O)CCC([N+])C(=O)[O-])C(=O)N(CC(=O)[O-])[Si](C)(C)C)N(C(=O)CCC([N+])C(=O)[O-])[Si](C)(C)C	4748.7	Semi standard non polar	33892256
bisorganyltrisulfane,3TMS,isomer #6	C[Si](C)(C)OC(NCC(=O)[O-])C(CSSSCC(NC(=O)CCC([N+])C(=O)[O-])C(=O)N(CC(=O)[O-])[Si](C)(C)C)N(C(=O)CCC([N+])C(=O)[O-])[Si](C)(C)C	4930.9	Standard non polar	33892256
bisorganyltrisulfane,3TMS,isomer #6	C[Si](C)(C)OC(NCC(=O)[O-])C(CSSSCC(NC(=O)CCC([N+])C(=O)[O-])C(=O)N(CC(=O)[O-])[Si](C)(C)C)N(C(=O)CCC([N+])C(=O)[O-])[Si](C)(C)C	7355.7	Standard polar	33892256
bisorganyltrisulfane,3TMS,isomer #7	C[Si](C)(C)N(CC(=O)[O-])C(O)C(CSSSCC(C(=O)NCC(=O)[O-])N(C(=O)CCC([N+])C(=O)[O-])[Si](C)(C)C)N(C(=O)CCC([N+])C(=O)[O-])[Si](C)(C)C	4765.5	Semi standard non polar	33892256
bisorganyltrisulfane,3TMS,isomer #7	C[Si](C)(C)N(CC(=O)[O-])C(O)C(CSSSCC(C(=O)NCC(=O)[O-])N(C(=O)CCC([N+])C(=O)[O-])[Si](C)(C)C)N(C(=O)CCC([N+])C(=O)[O-])[Si](C)(C)C	4985.3	Standard non polar	33892256
bisorganyltrisulfane,3TMS,isomer #7	C[Si](C)(C)N(CC(=O)[O-])C(O)C(CSSSCC(C(=O)NCC(=O)[O-])N(C(=O)CCC([N+])C(=O)[O-])[Si](C)(C)C)N(C(=O)CCC([N+])C(=O)[O-])[Si](C)(C)C	7452.7	Standard polar	33892256
bisorganyltrisulfane,3TMS,isomer #8	C[Si](C)(C)N(CC(=O)[O-])C(=O)C(CSSSCC(C(O)NCC(=O)[O-])N(C(=O)CCC([N+])C(=O)[O-])[Si](C)(C)C)N(C(=O)CCC([N+])C(=O)[O-])[Si](C)(C)C	4724.5	Semi standard non polar	33892256
bisorganyltrisulfane,3TMS,isomer #8	C[Si](C)(C)N(CC(=O)[O-])C(=O)C(CSSSCC(C(O)NCC(=O)[O-])N(C(=O)CCC([N+])C(=O)[O-])[Si](C)(C)C)N(C(=O)CCC([N+])C(=O)[O-])[Si](C)(C)C	4963.3	Standard non polar	33892256
bisorganyltrisulfane,3TMS,isomer #8	C[Si](C)(C)N(CC(=O)[O-])C(=O)C(CSSSCC(C(O)NCC(=O)[O-])N(C(=O)CCC([N+])C(=O)[O-])[Si](C)(C)C)N(C(=O)CCC([N+])C(=O)[O-])[Si](C)(C)C	7424.6	Standard polar	33892256
bisorganyltrisulfane,3TMS,isomer #9	C[Si](C)(C)N(CC(=O)[O-])C(=O)C(CSSSCC(C(O)N(CC(=O)[O-])[Si](C)(C)C)N(C(=O)CCC([N+])C(=O)[O-])[Si](C)(C)C)NC(=O)CCC([N+])C(=O)[O-]	4826.9	Semi standard non polar	33892256
bisorganyltrisulfane,3TMS,isomer #9	C[Si](C)(C)N(CC(=O)[O-])C(=O)C(CSSSCC(C(O)N(CC(=O)[O-])[Si](C)(C)C)N(C(=O)CCC([N+])C(=O)[O-])[Si](C)(C)C)NC(=O)CCC([N+])C(=O)[O-]	4954.4	Standard non polar	33892256
bisorganyltrisulfane,3TMS,isomer #9	C[Si](C)(C)N(CC(=O)[O-])C(=O)C(CSSSCC(C(O)N(CC(=O)[O-])[Si](C)(C)C)N(C(=O)CCC([N+])C(=O)[O-])[Si](C)(C)C)NC(=O)CCC([N+])C(=O)[O-]	7413.3	Standard polar	33892256
bisorganyltrisulfane,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(NCC(=O)[O-])C(CSSSCC(NC(=O)CCC([N+])C(=O)[O-])C(=O)NCC(=O)[O-])NC(=O)CCC([N+])C(=O)[O-]	5103.4	Semi standard non polar	33892256
bisorganyltrisulfane,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(NCC(=O)[O-])C(CSSSCC(NC(=O)CCC([N+])C(=O)[O-])C(=O)NCC(=O)[O-])NC(=O)CCC([N+])C(=O)[O-]	5148.3	Standard non polar	33892256
bisorganyltrisulfane,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(NCC(=O)[O-])C(CSSSCC(NC(=O)CCC([N+])C(=O)[O-])C(=O)NCC(=O)[O-])NC(=O)CCC([N+])C(=O)[O-]	8113.5	Standard polar	33892256
bisorganyltrisulfane,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)CCC([N+])C(=O)[O-])C(CSSSCC(NC(=O)CCC([N+])C(=O)[O-])C(=O)NCC(=O)[O-])C(O)NCC(=O)[O-]	5169.0	Semi standard non polar	33892256
bisorganyltrisulfane,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)CCC([N+])C(=O)[O-])C(CSSSCC(NC(=O)CCC([N+])C(=O)[O-])C(=O)NCC(=O)[O-])C(O)NCC(=O)[O-]	5132.5	Standard non polar	33892256
bisorganyltrisulfane,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)CCC([N+])C(=O)[O-])C(CSSSCC(NC(=O)CCC([N+])C(=O)[O-])C(=O)NCC(=O)[O-])C(O)NCC(=O)[O-]	8172.6	Standard polar	33892256
bisorganyltrisulfane,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)CCC([N+])C(=O)[O-])C(CSSSCC(NC(=O)CCC([N+])C(=O)[O-])C(O)NCC(=O)[O-])C(=O)NCC(=O)[O-]	5159.3	Semi standard non polar	33892256
bisorganyltrisulfane,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)CCC([N+])C(=O)[O-])C(CSSSCC(NC(=O)CCC([N+])C(=O)[O-])C(O)NCC(=O)[O-])C(=O)NCC(=O)[O-]	5163.1	Standard non polar	33892256
bisorganyltrisulfane,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)CCC([N+])C(=O)[O-])C(CSSSCC(NC(=O)CCC([N+])C(=O)[O-])C(O)NCC(=O)[O-])C(=O)NCC(=O)[O-]	8164.3	Standard polar	33892256
bisorganyltrisulfane,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CC(=O)[O-])C(=O)C(CSSSCC(NC(=O)CCC([N+])C(=O)[O-])C(O)NCC(=O)[O-])NC(=O)CCC([N+])C(=O)[O-]	5201.7	Semi standard non polar	33892256
bisorganyltrisulfane,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CC(=O)[O-])C(=O)C(CSSSCC(NC(=O)CCC([N+])C(=O)[O-])C(O)NCC(=O)[O-])NC(=O)CCC([N+])C(=O)[O-]	5125.4	Standard non polar	33892256
bisorganyltrisulfane,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CC(=O)[O-])C(=O)C(CSSSCC(NC(=O)CCC([N+])C(=O)[O-])C(O)NCC(=O)[O-])NC(=O)CCC([N+])C(=O)[O-]	8141.5	Standard polar	33892256
bisorganyltrisulfane,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CC(=O)[O-])C(O)C(CSSSCC(NC(=O)CCC([N+])C(=O)[O-])C(=O)NCC(=O)[O-])NC(=O)CCC([N+])C(=O)[O-]	5217.7	Semi standard non polar	33892256
bisorganyltrisulfane,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CC(=O)[O-])C(O)C(CSSSCC(NC(=O)CCC([N+])C(=O)[O-])C(=O)NCC(=O)[O-])NC(=O)CCC([N+])C(=O)[O-]	5155.5	Standard non polar	33892256
bisorganyltrisulfane,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CC(=O)[O-])C(O)C(CSSSCC(NC(=O)CCC([N+])C(=O)[O-])C(=O)NCC(=O)[O-])NC(=O)CCC([N+])C(=O)[O-]	8176.6	Standard polar	33892256
bisorganyltrisulfane,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(C(CSSSCC(NC(=O)CCC([N+])C(=O)[O-])C(=O)NCC(=O)[O-])NC(=O)CCC([N+])C(=O)[O-])N(CC(=O)[O-])[Si](C)(C)C(C)(C)C	5339.7	Semi standard non polar	33892256
bisorganyltrisulfane,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(C(CSSSCC(NC(=O)CCC([N+])C(=O)[O-])C(=O)NCC(=O)[O-])NC(=O)CCC([N+])C(=O)[O-])N(CC(=O)[O-])[Si](C)(C)C(C)(C)C	5294.8	Standard non polar	33892256
bisorganyltrisulfane,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(C(CSSSCC(NC(=O)CCC([N+])C(=O)[O-])C(=O)NCC(=O)[O-])NC(=O)CCC([N+])C(=O)[O-])N(CC(=O)[O-])[Si](C)(C)C(C)(C)C	7562.0	Standard polar	33892256
bisorganyltrisulfane,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(CC(=O)[O-])C(=O)C(CSSSCC(NC(=O)CCC([N+])C(=O)[O-])C(O)N(CC(=O)[O-])[Si](C)(C)C(C)(C)C)NC(=O)CCC([N+])C(=O)[O-]	5396.5	Semi standard non polar	33892256
bisorganyltrisulfane,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(CC(=O)[O-])C(=O)C(CSSSCC(NC(=O)CCC([N+])C(=O)[O-])C(O)N(CC(=O)[O-])[Si](C)(C)C(C)(C)C)NC(=O)CCC([N+])C(=O)[O-]	5282.0	Standard non polar	33892256
bisorganyltrisulfane,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(CC(=O)[O-])C(=O)C(CSSSCC(NC(=O)CCC([N+])C(=O)[O-])C(O)N(CC(=O)[O-])[Si](C)(C)C(C)(C)C)NC(=O)CCC([N+])C(=O)[O-]	7589.0	Standard polar	33892256
bisorganyltrisulfane,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(NCC(=O)[O-])C(CSSSCC(C(=O)NCC(=O)[O-])N(C(=O)CCC([N+])C(=O)[O-])[Si](C)(C)C(C)(C)C)NC(=O)CCC([N+])C(=O)[O-]	5204.3	Semi standard non polar	33892256
bisorganyltrisulfane,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(NCC(=O)[O-])C(CSSSCC(C(=O)NCC(=O)[O-])N(C(=O)CCC([N+])C(=O)[O-])[Si](C)(C)C(C)(C)C)NC(=O)CCC([N+])C(=O)[O-]	5305.4	Standard non polar	33892256
bisorganyltrisulfane,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(NCC(=O)[O-])C(CSSSCC(C(=O)NCC(=O)[O-])N(C(=O)CCC([N+])C(=O)[O-])[Si](C)(C)C(C)(C)C)NC(=O)CCC([N+])C(=O)[O-]	7536.5	Standard polar	33892256
bisorganyltrisulfane,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(NCC(=O)[O-])C(CSSSCC(NC(=O)CCC([N+])C(=O)[O-])C(=O)N(CC(=O)[O-])[Si](C)(C)C(C)(C)C)NC(=O)CCC([N+])C(=O)[O-]	5252.8	Semi standard non polar	33892256
bisorganyltrisulfane,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(NCC(=O)[O-])C(CSSSCC(NC(=O)CCC([N+])C(=O)[O-])C(=O)N(CC(=O)[O-])[Si](C)(C)C(C)(C)C)NC(=O)CCC([N+])C(=O)[O-]	5266.1	Standard non polar	33892256
bisorganyltrisulfane,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(NCC(=O)[O-])C(CSSSCC(NC(=O)CCC([N+])C(=O)[O-])C(=O)N(CC(=O)[O-])[Si](C)(C)C(C)(C)C)NC(=O)CCC([N+])C(=O)[O-]	7521.1	Standard polar	33892256
bisorganyltrisulfane,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(NCC(=O)[O-])C(CSSSCC(NC(=O)CCC([N+])C(=O)[O-])C(=O)NCC(=O)[O-])N(C(=O)CCC([N+])C(=O)[O-])[Si](C)(C)C(C)(C)C	5250.8	Semi standard non polar	33892256
bisorganyltrisulfane,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(NCC(=O)[O-])C(CSSSCC(NC(=O)CCC([N+])C(=O)[O-])C(=O)NCC(=O)[O-])N(C(=O)CCC([N+])C(=O)[O-])[Si](C)(C)C(C)(C)C	5276.8	Standard non polar	33892256
bisorganyltrisulfane,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(NCC(=O)[O-])C(CSSSCC(NC(=O)CCC([N+])C(=O)[O-])C(=O)NCC(=O)[O-])N(C(=O)CCC([N+])C(=O)[O-])[Si](C)(C)C(C)(C)C	7551.8	Standard polar	33892256
bisorganyltrisulfane,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)CCC([N+])C(=O)[O-])C(CSSSCC(C(O)NCC(=O)[O-])N(C(=O)CCC([N+])C(=O)[O-])[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)[O-]	5274.0	Semi standard non polar	33892256
bisorganyltrisulfane,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)CCC([N+])C(=O)[O-])C(CSSSCC(C(O)NCC(=O)[O-])N(C(=O)CCC([N+])C(=O)[O-])[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)[O-]	5297.0	Standard non polar	33892256
bisorganyltrisulfane,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)CCC([N+])C(=O)[O-])C(CSSSCC(C(O)NCC(=O)[O-])N(C(=O)CCC([N+])C(=O)[O-])[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)[O-]	7594.8	Standard polar	33892256
bisorganyltrisulfane,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(CC(=O)[O-])C(=O)C(CSSSCC(C(O)NCC(=O)[O-])N(C(=O)CCC([N+])C(=O)[O-])[Si](C)(C)C(C)(C)C)NC(=O)CCC([N+])C(=O)[O-]	5319.3	Semi standard non polar	33892256
bisorganyltrisulfane,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(CC(=O)[O-])C(=O)C(CSSSCC(C(O)NCC(=O)[O-])N(C(=O)CCC([N+])C(=O)[O-])[Si](C)(C)C(C)(C)C)NC(=O)CCC([N+])C(=O)[O-]	5264.1	Standard non polar	33892256
bisorganyltrisulfane,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(CC(=O)[O-])C(=O)C(CSSSCC(C(O)NCC(=O)[O-])N(C(=O)CCC([N+])C(=O)[O-])[Si](C)(C)C(C)(C)C)NC(=O)CCC([N+])C(=O)[O-]	7578.0	Standard polar	33892256
bisorganyltrisulfane,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(CC(=O)[O-])C(O)C(CSSSCC(NC(=O)CCC([N+])C(=O)[O-])C(=O)NCC(=O)[O-])N(C(=O)CCC([N+])C(=O)[O-])[Si](C)(C)C(C)(C)C	5384.1	Semi standard non polar	33892256
bisorganyltrisulfane,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(CC(=O)[O-])C(O)C(CSSSCC(NC(=O)CCC([N+])C(=O)[O-])C(=O)NCC(=O)[O-])N(C(=O)CCC([N+])C(=O)[O-])[Si](C)(C)C(C)(C)C	5290.1	Standard non polar	33892256
bisorganyltrisulfane,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(CC(=O)[O-])C(O)C(CSSSCC(NC(=O)CCC([N+])C(=O)[O-])C(=O)NCC(=O)[O-])N(C(=O)CCC([N+])C(=O)[O-])[Si](C)(C)C(C)(C)C	7614.2	Standard polar	33892256
bisorganyltrisulfane,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(CC(=O)[O-])C(O)C(CSSSCC(C(=O)NCC(=O)[O-])N(C(=O)CCC([N+])C(=O)[O-])[Si](C)(C)C(C)(C)C)NC(=O)CCC([N+])C(=O)[O-]	5345.1	Semi standard non polar	33892256
bisorganyltrisulfane,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(CC(=O)[O-])C(O)C(CSSSCC(C(=O)NCC(=O)[O-])N(C(=O)CCC([N+])C(=O)[O-])[Si](C)(C)C(C)(C)C)NC(=O)CCC([N+])C(=O)[O-]	5315.7	Standard non polar	33892256
bisorganyltrisulfane,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(CC(=O)[O-])C(O)C(CSSSCC(C(=O)NCC(=O)[O-])N(C(=O)CCC([N+])C(=O)[O-])[Si](C)(C)C(C)(C)C)NC(=O)CCC([N+])C(=O)[O-]	7606.0	Standard polar	33892256
bisorganyltrisulfane,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(CC(=O)[O-])C(=O)C(CSSSCC(NC(=O)CCC([N+])C(=O)[O-])C(O)NCC(=O)[O-])N(C(=O)CCC([N+])C(=O)[O-])[Si](C)(C)C(C)(C)C	5305.9	Semi standard non polar	33892256
bisorganyltrisulfane,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(CC(=O)[O-])C(=O)C(CSSSCC(NC(=O)CCC([N+])C(=O)[O-])C(O)NCC(=O)[O-])N(C(=O)CCC([N+])C(=O)[O-])[Si](C)(C)C(C)(C)C	5293.5	Standard non polar	33892256
bisorganyltrisulfane,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(CC(=O)[O-])C(=O)C(CSSSCC(NC(=O)CCC([N+])C(=O)[O-])C(O)NCC(=O)[O-])N(C(=O)CCC([N+])C(=O)[O-])[Si](C)(C)C(C)(C)C	7575.7	Standard polar	33892256

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB030700

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for bisorganyltrisulfane (HMDB0304276)

MOL for HMDB0304276 (bisorganyltrisulfane)

3D MOL for HMDB0304276 (bisorganyltrisulfane)

3D SDF for HMDB0304276 (bisorganyltrisulfane)

3D-SDF for HMDB0304276 (bisorganyltrisulfane)

PDB for HMDB0304276 (bisorganyltrisulfane)

3D PDB for HMDB0304276 (bisorganyltrisulfane)

SMILES for HMDB0304276 (bisorganyltrisulfane)

INCHI for HMDB0304276 (bisorganyltrisulfane)

Structure for HMDB0304276 (bisorganyltrisulfane)

3D Structure for HMDB0304276 (bisorganyltrisulfane)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized