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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (18) Show 18 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-05-17 01:20:23 UTC

Update Date

2022-03-07 03:17:44 UTC

HMDB ID

HMDB0060431

Secondary Accession Numbers

HMDB60431

Metabolite Identification

Common Name

Aflatoxin B1exo-8,9-epoxide-GSH

Description

Aflatoxin B1exo-8,9-epoxide-GSH belongs to the class of organic compounds known as difurocoumarocyclopentenones. These are polycyclic aromatic compounds containing a cyclopenten-2-one ring fused to the coumarin moiety of the difurocoumarin skeleton. Thus, aflatoxin b1Exo-8,9-epoxide-GSH is considered to be an aflatoxin lipid molecule. Aflatoxin B1exo-8,9-epoxide-GSH is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Aflatoxin B1exo-8,9-epoxide-GSH exists in all living organisms, ranging from bacteria to humans. These are polycyclic aromatic compounds containing a cyclopenten-2-one ring fused to the coumarin moiety of the difurocoumarin skeleton.

Structure

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


  Mrv0541 05161318202D          

 44 48  0  0  0  0            999 V2000
    5.8379    1.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0396    2.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5890    5.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6100    3.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9929    4.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6585    1.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0172    6.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2167    4.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2965    2.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3810    5.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8128    4.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2193    3.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4220    1.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0060    1.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2009    4.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6133    7.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4075    3.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5330    2.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1170    2.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3739    3.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9832    3.8545    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8805    3.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6170    5.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9771    5.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7550    4.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8035    2.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1714    3.7075    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5768    4.2630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2131    5.9888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6048    4.3859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5775    4.5977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0050    5.7577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4053    7.1294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4174    8.1619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3414    4.5977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1750    5.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7691    5.4037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7812    6.4362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660    5.0298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0744    1.2550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1942    1.8051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9915    3.8997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0604    2.8900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5753    4.2778    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  8  1  0  0  0  0
 12  4  1  0  0  0  0
 13  6  2  0  0  0  0
 14  6  1  0  0  0  0
 15  5  1  0  0  0  0
 16  7  1  0  0  0  0
 17  9  2  0  0  0  0
 17 12  1  0  0  0  0
 18  9  1  0  0  0  0
 18 13  1  0  0  0  0
 19 14  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 18  2  0  0  0  0
 22 19  1  0  0  0  0
 23 11  1  0  0  0  0
 24 10  1  0  0  0  0
 25 17  1  0  0  0  0
 26 20  1  0  0  0  0
 27 21  1  0  0  0  0
 28 10  1  0  0  0  0
 29  7  1  4  0  0  0
 29 23  2  0  0  0  0
 30 11  1  4  0  0  0
 30 15  2  0  0  0  0
 31 12  2  0  0  0  0
 32 15  1  0  0  0  0
 33 16  2  0  0  0  0
 34 16  1  0  0  0  0
 21 35  1  6  0  0  0
 36 23  1  0  0  0  0
 37 24  2  0  0  0  0
 38 24  1  0  0  0  0
 39 25  2  0  0  0  0
 40  1  1  0  0  0  0
 40 13  1  0  0  0  0
 41 14  1  0  0  0  0
 41 26  1  0  0  0  0
 42 22  1  0  0  0  0
 42 25  1  0  0  0  0
 43 26  1  0  0  0  0
 43 27  1  0  0  0  0
 44  8  1  0  0  0  0
 27 44  1  1  0  0  0
M  END

HMDB0060431
     RDKit          3D
Aflatoxin B1exo-8,9-epoxide-GSH
 73 77  0  0  0  0  0  0  0  0999 V2000
   -5.4015    4.1338   -0.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8954    2.8556   -0.3695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0372    1.8253   -0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6644    2.0708   -0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7672    1.0509    0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2548   -0.1914    0.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6108   -0.4568    0.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0352   -1.6770    0.7662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3140   -1.9348    0.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7165   -3.1034    1.1488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2631   -0.9567    0.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8529    0.3240    0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4883    0.5678    0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0288    1.1290    0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1164    0.4349    0.8646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7385   -0.9834    0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4981   -1.9620    0.5248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0909   -1.0758    0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8765   -0.2895    0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3571    1.0072    0.0381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4540   -0.8413   -1.0544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5961   -2.2061   -0.8286 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4226   -2.7259    0.5141 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1513   -2.7607    0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9284   -1.4687    0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2833   -1.8183    0.1004 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2675   -1.5384   -0.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2218   -0.6475   -1.6633 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6028   -2.1802   -0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5276   -1.4483    0.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8957   -0.0961    0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7505    0.7462   -0.0686 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9508    0.5321    0.9224 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0314   -0.0607    1.1327 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6889    1.7735    1.4856 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4987   -0.6151   -0.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3809   -1.1736   -2.1974 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2125    0.6299   -0.8131 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2410    1.4595    0.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5820    2.8712   -0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7811    3.1693   -1.2799 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6758    3.8607    0.8892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0610   -2.2550   -0.3680 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8745   -1.9679   -1.4846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2213    4.8807   -0.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8638    4.1381   -1.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6380    4.4982    0.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2696    3.0414   -0.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3324    1.0219   -0.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9888    2.2029    0.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1342    0.6682    0.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9934    0.6635    1.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0346   -1.4290    1.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0310   -0.4275    0.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4730   -2.7955   -1.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   -3.2766    1.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4480   -3.4142   -0.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8130   -0.8902    1.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6887    0.1753   -1.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1100   -2.2837   -1.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4259   -3.1918    0.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1731   -1.4294    1.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4925   -2.0582    0.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3926   -0.1325   -0.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8680    1.4080   -0.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6409    1.2688    0.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1519    2.6039    1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6842   -2.1168   -2.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0355    1.1119    1.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2534    1.5634    0.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9461    4.5191    1.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3186   -3.2051    0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5438   -1.1217   -1.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
  6 18  1  0
 18 19  1  0
 19 20  1  0
 19 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  2  3
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 33 35  1  0
 25 36  1  0
 36 37  1  0
 36 38  2  3
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 22 43  1  0
 43 44  1  0
 13  3  1  0
 43 18  1  0
 20  5  1  0
 13  7  2  0
 16 11  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 18 53  1  0
 19 54  1  0
 22 55  1  6
 24 56  1  0
 24 57  1  0
 25 58  1  0
 28 59  1  0
 29 60  1  0
 29 61  1  0
 30 62  1  0
 30 63  1  0
 31 64  1  0
 32 65  1  0
 32 66  1  0
 35 67  1  0
 37 68  1  0
 39 69  1  0
 39 70  1  0
 42 71  1  0
 43 72  1  1
 44 73  1  0
M  END


  Mrv0541 05161318202D          

 44 48  0  0  0  0            999 V2000
    5.8379    1.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0396    2.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5890    5.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6100    3.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9929    4.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6585    1.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0172    6.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2167    4.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2965    2.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3810    5.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8128    4.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2193    3.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4220    1.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0060    1.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2009    4.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6133    7.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4075    3.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5330    2.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1170    2.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3739    3.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9832    3.8545    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8805    3.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6170    5.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9771    5.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7550    4.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8035    2.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1714    3.7075    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5768    4.2630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2131    5.9888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6048    4.3859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5775    4.5977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0050    5.7577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4053    7.1294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4174    8.1619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3414    4.5977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1750    5.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7691    5.4037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7812    6.4362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660    5.0298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0744    1.2550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1942    1.8051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9915    3.8997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0604    2.8900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5753    4.2778    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  8  1  0  0  0  0
 12  4  1  0  0  0  0
 13  6  2  0  0  0  0
 14  6  1  0  0  0  0
 15  5  1  0  0  0  0
 16  7  1  0  0  0  0
 17  9  2  0  0  0  0
 17 12  1  0  0  0  0
 18  9  1  0  0  0  0
 18 13  1  0  0  0  0
 19 14  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 18  2  0  0  0  0
 22 19  1  0  0  0  0
 23 11  1  0  0  0  0
 24 10  1  0  0  0  0
 25 17  1  0  0  0  0
 26 20  1  0  0  0  0
 27 21  1  0  0  0  0
 28 10  1  0  0  0  0
 29  7  1  4  0  0  0
 29 23  2  0  0  0  0
 30 11  1  4  0  0  0
 30 15  2  0  0  0  0
 31 12  2  0  0  0  0
 32 15  1  0  0  0  0
 33 16  2  0  0  0  0
 34 16  1  0  0  0  0
 21 35  1  6  0  0  0
 36 23  1  0  0  0  0
 37 24  2  0  0  0  0
 38 24  1  0  0  0  0
 39 25  2  0  0  0  0
 40  1  1  0  0  0  0
 40 13  1  0  0  0  0
 41 14  1  0  0  0  0
 41 26  1  0  0  0  0
 42 22  1  0  0  0  0
 42 25  1  0  0  0  0
 43 26  1  0  0  0  0
 43 27  1  0  0  0  0
 44  8  1  0  0  0  0
 27 44  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0060431

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(C3[C@@H](O)[C@@H](OC3O2)SCC(N=C(O)CCC(N)C(O)=O)C(O)=NCC(O)=O)C2=C1C1=C(C(=O)CC1)C(=O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C27H29N3O13S/c1-40-13-6-14-19(22-18(13)9-2-4-12(31)17(9)25(39)42-22)20-21(35)27(43-26(20)41-14)44-8-11(23(36)29-7-16(33)34)30-15(32)5-3-10(28)24(37)38/h6,10-11,20-21,26-27,35H,2-5,7-8,28H2,1H3,(H,29,36)(H,30,32)(H,33,34)(H,37,38)/t10?,11?,20?,21-,26?,27+/m1/s1

> <INCHI_KEY>
LYDBAPNRLUDIAS-NCQSKUNESA-N

> <FORMULA>
C27H29N3O13S

> <MOLECULAR_WEIGHT>
635.596

> <EXACT_MASS>
635.142108719

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
62.24256733347144

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(4R,5S)-4-hydroxy-11-methoxy-16,18-dioxo-6,8,19-trioxapentacyclo[10.7.0.0²,⁹.0³,⁷.0¹³,¹⁷]nonadeca-1(12),2(9),10,13(17)-tetraen-5-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid

> <ALOGPS_LOGP>
-1.03

> <JCHEM_LOGP>
-2.389864236119628

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.4419182469401095

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7994953321887683

> <JCHEM_PKA_STRONGEST_BASIC>
9.537278178105192

> <JCHEM_POLAR_SURFACE_AREA>
257.09

> <JCHEM_REFRACTIVITY>
147.3116

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
AFB1-gsh conjugate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060431
     RDKit          3D
Aflatoxin B1exo-8,9-epoxide-GSH
 73 77  0  0  0  0  0  0  0  0999 V2000
   -5.4015    4.1338   -0.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8954    2.8556   -0.3695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0372    1.8253   -0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6644    2.0708   -0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7672    1.0509    0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2548   -0.1914    0.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6108   -0.4568    0.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0352   -1.6770    0.7662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3140   -1.9348    0.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7165   -3.1034    1.1488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2631   -0.9567    0.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8529    0.3240    0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4883    0.5678    0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0288    1.1290    0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1164    0.4349    0.8646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7385   -0.9834    0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4981   -1.9620    0.5248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0909   -1.0758    0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8765   -0.2895    0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3571    1.0072    0.0381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4540   -0.8413   -1.0544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5961   -2.2061   -0.8286 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4226   -2.7259    0.5141 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1513   -2.7607    0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9284   -1.4687    0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2833   -1.8183    0.1004 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2675   -1.5384   -0.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2218   -0.6475   -1.6633 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6028   -2.1802   -0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5276   -1.4483    0.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8957   -0.0961    0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7505    0.7462   -0.0686 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9508    0.5321    0.9224 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0314   -0.0607    1.1327 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6889    1.7735    1.4856 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4987   -0.6151   -0.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3809   -1.1736   -2.1974 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2125    0.6299   -0.8131 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2410    1.4595    0.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5820    2.8712   -0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7811    3.1693   -1.2799 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6758    3.8607    0.8892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0610   -2.2550   -0.3680 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8745   -1.9679   -1.4846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2213    4.8807   -0.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8638    4.1381   -1.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6380    4.4982    0.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2696    3.0414   -0.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3324    1.0219   -0.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9888    2.2029    0.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1342    0.6682    0.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9934    0.6635    1.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0346   -1.4290    1.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0310   -0.4275    0.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4730   -2.7955   -1.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   -3.2766    1.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4480   -3.4142   -0.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8130   -0.8902    1.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6887    0.1753   -1.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1100   -2.2837   -1.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4259   -3.1918    0.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1731   -1.4294    1.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4925   -2.0582    0.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3926   -0.1325   -0.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8680    1.4080   -0.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6409    1.2688    0.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1519    2.6039    1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6842   -2.1168   -2.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0355    1.1119    1.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2534    1.5634    0.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9461    4.5191    1.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3186   -3.2051    0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5438   -1.1217   -1.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
  6 18  1  0
 18 19  1  0
 19 20  1  0
 19 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  2  3
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 33 35  1  0
 25 36  1  0
 36 37  1  0
 36 38  2  3
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 22 43  1  0
 43 44  1  0
 13  3  1  0
 43 18  1  0
 20  5  1  0
 13  7  2  0
 16 11  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 18 53  1  0
 19 54  1  0
 22 55  1  6
 24 56  1  0
 24 57  1  0
 25 58  1  0
 28 59  1  0
 29 60  1  0
 29 61  1  0
 30 62  1  0
 30 63  1  0
 31 64  1  0
 32 65  1  0
 32 66  1  0
 35 67  1  0
 37 68  1  0
 39 69  1  0
 39 70  1  0
 42 71  1  0
 43 72  1  1
 44 73  1  0
M  END

HEADER    PROTEIN                                 16-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAY-13         0                                  
HETATM    1  C   UNK     0      10.897   2.926   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.274   4.726   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.699   9.885   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.339   5.839   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.587   8.820   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.829   2.702   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.899  12.675   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.405   7.554   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.887   5.395   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.178   9.454   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.517   8.618   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.609   7.195   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.254   3.285   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.611   3.644   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.108   9.252   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.011  13.740   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.094   6.921   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.462   4.811   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.818   5.170   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.431   5.839   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.702   7.195   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.244   5.753   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.152  10.114   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -9.291  10.518   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.876   7.863   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.367   4.726   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.187   6.921   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      -8.543   7.958   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0      -2.264  11.179   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0      -2.996   8.187   0.000  0.00  0.00           N+0
HETATM   31  O   UNK     0      12.278   8.582   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -3.743  10.748   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -4.490  13.308   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -2.646  15.236   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       4.371   8.582   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       0.327  10.546   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0     -10.769  10.087   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -8.925  12.014   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       9.083   9.389   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       9.472   2.343   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       4.096   3.370   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       7.451   7.279   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       1.979   5.395   0.000  0.00  0.00           O+0
HETATM   44  S   UNK     0       1.074   7.985   0.000  0.00  0.00           S+0
CONECT    1   40                                                            
CONECT    2    4    9                                                       
CONECT    3    5   10                                                       
CONECT    4    2   12                                                       
CONECT    5    3   15                                                       
CONECT    6   13   14                                                       
CONECT    7   16   29                                                       
CONECT    8   11   44                                                       
CONECT    9    2   17   18                                                  
CONECT   10    3   24   28                                                  
CONECT   11    8   23   30                                                  
CONECT   12    4   17   31                                                  
CONECT   13    6   18   40                                                  
CONECT   14    6   19   41                                                  
CONECT   15    5   30   32                                                  
CONECT   16    7   33   34                                                  
CONECT   17    9   12   25                                                  
CONECT   18    9   13   22                                                  
CONECT   19   14   20   22                                                  
CONECT   20   19   21   26                                                  
CONECT   21   20   27   35                                                  
CONECT   22   18   19   42                                                  
CONECT   23   11   29   36                                                  
CONECT   24   10   37   38                                                  
CONECT   25   17   39   42                                                  
CONECT   26   20   41   43                                                  
CONECT   27   21   43   44                                                  
CONECT   28   10                                                            
CONECT   29    7   23                                                       
CONECT   30   11   15                                                       
CONECT   31   12                                                            
CONECT   32   15                                                            
CONECT   33   16                                                            
CONECT   34   16                                                            
CONECT   35   21                                                            
CONECT   36   23                                                            
CONECT   37   24                                                            
CONECT   38   24                                                            
CONECT   39   25                                                            
CONECT   40    1   13                                                       
CONECT   41   14   26                                                       
CONECT   42   22   25                                                       
CONECT   43   26   27                                                       
CONECT   44    8   27                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

COMPND    HMDB0060431
HETATM    1  C1  UNL     1      -5.401   4.134  -0.699  1.00  0.00           C  
HETATM    2  O1  UNL     1      -5.895   2.856  -0.369  1.00  0.00           O  
HETATM    3  C2  UNL     1      -5.037   1.825  -0.120  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.664   2.071  -0.200  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.767   1.051   0.046  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.255  -0.191   0.367  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.611  -0.457   0.452  1.00  0.00           C  
HETATM    8  O2  UNL     1      -5.035  -1.677   0.766  1.00  0.00           O  
HETATM    9  C7  UNL     1      -6.314  -1.935   0.848  1.00  0.00           C  
HETATM   10  O3  UNL     1      -6.717  -3.103   1.149  1.00  0.00           O  
HETATM   11  C8  UNL     1      -7.263  -0.957   0.614  1.00  0.00           C  
HETATM   12  C9  UNL     1      -6.853   0.324   0.284  1.00  0.00           C  
HETATM   13  C10 UNL     1      -5.488   0.568   0.205  1.00  0.00           C  
HETATM   14  C11 UNL     1      -8.029   1.129   0.087  1.00  0.00           C  
HETATM   15  C12 UNL     1      -9.116   0.435   0.865  1.00  0.00           C  
HETATM   16  C13 UNL     1      -8.739  -0.983   0.648  1.00  0.00           C  
HETATM   17  O4  UNL     1      -9.498  -1.962   0.525  1.00  0.00           O  
HETATM   18  C14 UNL     1      -2.091  -1.076   0.578  1.00  0.00           C  
HETATM   19  C15 UNL     1      -0.876  -0.290   0.159  1.00  0.00           C  
HETATM   20  O5  UNL     1      -1.357   1.007   0.038  1.00  0.00           O  
HETATM   21  O6  UNL     1      -0.454  -0.841  -1.054  1.00  0.00           O  
HETATM   22  C16 UNL     1      -0.596  -2.206  -0.829  1.00  0.00           C  
HETATM   23  S1  UNL     1       0.423  -2.726   0.514  1.00  0.00           S  
HETATM   24  C17 UNL     1       2.151  -2.761   0.343  1.00  0.00           C  
HETATM   25  C18 UNL     1       2.928  -1.469   0.202  1.00  0.00           C  
HETATM   26  N1  UNL     1       4.283  -1.818   0.100  1.00  0.00           N  
HETATM   27  C19 UNL     1       5.268  -1.538  -0.614  1.00  0.00           C  
HETATM   28  O7  UNL     1       5.222  -0.648  -1.663  1.00  0.00           O  
HETATM   29  C20 UNL     1       6.603  -2.180  -0.363  1.00  0.00           C  
HETATM   30  C21 UNL     1       7.528  -1.448   0.528  1.00  0.00           C  
HETATM   31  C22 UNL     1       7.896  -0.096   0.042  1.00  0.00           C  
HETATM   32  N2  UNL     1       6.750   0.746  -0.069  1.00  0.00           N  
HETATM   33  C23 UNL     1       8.951   0.532   0.922  1.00  0.00           C  
HETATM   34  O8  UNL     1      10.031  -0.061   1.133  1.00  0.00           O  
HETATM   35  O9  UNL     1       8.689   1.773   1.486  1.00  0.00           O  
HETATM   36  C24 UNL     1       2.499  -0.615  -0.906  1.00  0.00           C  
HETATM   37  O10 UNL     1       2.381  -1.174  -2.197  1.00  0.00           O  
HETATM   38  N3  UNL     1       2.213   0.630  -0.813  1.00  0.00           N  
HETATM   39  C25 UNL     1       2.241   1.459   0.341  1.00  0.00           C  
HETATM   40  C26 UNL     1       2.582   2.871  -0.082  1.00  0.00           C  
HETATM   41  O11 UNL     1       2.781   3.169  -1.280  1.00  0.00           O  
HETATM   42  O12 UNL     1       2.676   3.861   0.889  1.00  0.00           O  
HETATM   43  C27 UNL     1      -2.061  -2.255  -0.368  1.00  0.00           C  
HETATM   44  O13 UNL     1      -2.875  -1.968  -1.485  1.00  0.00           O  
HETATM   45  H1  UNL     1      -6.221   4.881  -0.817  1.00  0.00           H  
HETATM   46  H2  UNL     1      -4.864   4.138  -1.690  1.00  0.00           H  
HETATM   47  H3  UNL     1      -4.638   4.498   0.032  1.00  0.00           H  
HETATM   48  H4  UNL     1      -3.270   3.041  -0.451  1.00  0.00           H  
HETATM   49  H5  UNL     1      -8.332   1.022  -0.999  1.00  0.00           H  
HETATM   50  H6  UNL     1      -7.989   2.203   0.257  1.00  0.00           H  
HETATM   51  H7  UNL     1     -10.134   0.668   0.501  1.00  0.00           H  
HETATM   52  H8  UNL     1      -8.993   0.663   1.955  1.00  0.00           H  
HETATM   53  H9  UNL     1      -2.035  -1.429   1.625  1.00  0.00           H  
HETATM   54  H10 UNL     1      -0.031  -0.428   0.863  1.00  0.00           H  
HETATM   55  H11 UNL     1      -0.473  -2.795  -1.764  1.00  0.00           H  
HETATM   56  H12 UNL     1       2.617  -3.277   1.230  1.00  0.00           H  
HETATM   57  H13 UNL     1       2.448  -3.414  -0.515  1.00  0.00           H  
HETATM   58  H14 UNL     1       2.813  -0.890   1.167  1.00  0.00           H  
HETATM   59  H15 UNL     1       4.689   0.175  -1.714  1.00  0.00           H  
HETATM   60  H16 UNL     1       7.110  -2.284  -1.363  1.00  0.00           H  
HETATM   61  H17 UNL     1       6.426  -3.192   0.078  1.00  0.00           H  
HETATM   62  H18 UNL     1       7.173  -1.429   1.598  1.00  0.00           H  
HETATM   63  H19 UNL     1       8.493  -2.058   0.552  1.00  0.00           H  
HETATM   64  H20 UNL     1       8.393  -0.132  -0.973  1.00  0.00           H  
HETATM   65  H21 UNL     1       6.868   1.408  -0.875  1.00  0.00           H  
HETATM   66  H22 UNL     1       6.641   1.269   0.830  1.00  0.00           H  
HETATM   67  H23 UNL     1       9.152   2.604   1.143  1.00  0.00           H  
HETATM   68  H24 UNL     1       2.684  -2.117  -2.385  1.00  0.00           H  
HETATM   69  H25 UNL     1       3.036   1.112   1.039  1.00  0.00           H  
HETATM   70  H26 UNL     1       1.253   1.563   0.835  1.00  0.00           H  
HETATM   71  H27 UNL     1       1.946   4.519   1.097  1.00  0.00           H  
HETATM   72  H28 UNL     1      -2.319  -3.205   0.092  1.00  0.00           H  
HETATM   73  H29 UNL     1      -2.544  -1.122  -1.871  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3
CONECT    3    4    4   13
CONECT    4    5   48
CONECT    5    6    6   20
CONECT    6    7   18
CONECT    7    8   13   13
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   12   16
CONECT   12   13   14
CONECT   14   15   49   50
CONECT   15   16   51   52
CONECT   16   17   17
CONECT   18   19   43   53
CONECT   19   20   21   54
CONECT   21   22
CONECT   22   23   43   55
CONECT   23   24
CONECT   24   25   56   57
CONECT   25   26   36   58
CONECT   26   27   27
CONECT   27   28   29
CONECT   28   59
CONECT   29   30   60   61
CONECT   30   31   62   63
CONECT   31   32   33   64
CONECT   32   65   66
CONECT   33   34   34   35
CONECT   35   67
CONECT   36   37   38   38
CONECT   37   68
CONECT   38   39
CONECT   39   40   69   70
CONECT   40   41   41   42
CONECT   42   71
CONECT   43   44   72
CONECT   44   73
END

HMDB0060431
     RDKit          3D
Aflatoxin B1exo-8,9-epoxide-GSH
 73 77  0  0  0  0  0  0  0  0999 V2000
   -5.4015    4.1338   -0.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8954    2.8556   -0.3695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0372    1.8253   -0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6644    2.0708   -0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7672    1.0509    0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2548   -0.1914    0.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6108   -0.4568    0.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0352   -1.6770    0.7662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3140   -1.9348    0.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7165   -3.1034    1.1488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2631   -0.9567    0.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8529    0.3240    0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4883    0.5678    0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0288    1.1290    0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1164    0.4349    0.8646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7385   -0.9834    0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4981   -1.9620    0.5248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0909   -1.0758    0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8765   -0.2895    0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3571    1.0072    0.0381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4540   -0.8413   -1.0544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5961   -2.2061   -0.8286 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4226   -2.7259    0.5141 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1513   -2.7607    0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9284   -1.4687    0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2833   -1.8183    0.1004 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2675   -1.5384   -0.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2218   -0.6475   -1.6633 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6028   -2.1802   -0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5276   -1.4483    0.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8957   -0.0961    0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7505    0.7462   -0.0686 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9508    0.5321    0.9224 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0314   -0.0607    1.1327 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6889    1.7735    1.4856 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4987   -0.6151   -0.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3809   -1.1736   -2.1974 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2125    0.6299   -0.8131 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2410    1.4595    0.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5820    2.8712   -0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7811    3.1693   -1.2799 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6758    3.8607    0.8892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0610   -2.2550   -0.3680 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8745   -1.9679   -1.4846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2213    4.8807   -0.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8638    4.1381   -1.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6380    4.4982    0.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2696    3.0414   -0.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3324    1.0219   -0.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9888    2.2029    0.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1342    0.6682    0.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9934    0.6635    1.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0346   -1.4290    1.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0310   -0.4275    0.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4730   -2.7955   -1.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   -3.2766    1.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4480   -3.4142   -0.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8130   -0.8902    1.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6887    0.1753   -1.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1100   -2.2837   -1.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4259   -3.1918    0.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1731   -1.4294    1.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4925   -2.0582    0.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3926   -0.1325   -0.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8680    1.4080   -0.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6409    1.2688    0.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1519    2.6039    1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6842   -2.1168   -2.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0355    1.1119    1.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2534    1.5634    0.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9461    4.5191    1.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3186   -3.2051    0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5438   -1.1217   -1.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
  6 18  1  0
 18 19  1  0
 19 20  1  0
 19 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  2  3
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 33 35  1  0
 25 36  1  0
 36 37  1  0
 36 38  2  3
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 22 43  1  0
 43 44  1  0
 13  3  1  0
 43 18  1  0
 20  5  1  0
 13  7  2  0
 16 11  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 18 53  1  0
 19 54  1  0
 22 55  1  6
 24 56  1  0
 24 57  1  0
 25 58  1  0
 28 59  1  0
 29 60  1  0
 29 61  1  0
 30 62  1  0
 30 63  1  0
 31 64  1  0
 32 65  1  0
 32 66  1  0
 35 67  1  0
 37 68  1  0
 39 69  1  0
 39 70  1  0
 42 71  1  0
 43 72  1  1
 44 73  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
8,9-Dihydro-8-(S-glutathionyl)-9-hydroxyaflatoxin b1	Kegg

Chemical Formula

C₂₇H₂₉N₃O₁₃S

Average Molecular Weight

635.596

Monoisotopic Molecular Weight

635.142108719

IUPAC Name

2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(4R,5S)-4-hydroxy-11-methoxy-16,18-dioxo-6,8,19-trioxapentacyclo[10.7.0.0²,⁹.0³,⁷.0¹³,¹⁷]nonadeca-1(12),2(9),10,13(17)-tetraen-5-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid

Traditional Name

AFB1-gsh conjugate

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(C3[C@@H](O)[C@@H](OC3O2)SCC(N=C(O)CCC(N)C(O)=O)C(O)=NCC(O)=O)C2=C1C1=C(C(=O)CC1)C(=O)O2

InChI Identifier

InChI=1S/C27H29N3O13S/c1-40-13-6-14-19(22-18(13)9-2-4-12(31)17(9)25(39)42-22)20-21(35)27(43-26(20)41-14)44-8-11(23(36)29-7-16(33)34)30-15(32)5-3-10(28)24(37)38/h6,10-11,20-21,26-27,35H,2-5,7-8,28H2,1H3,(H,29,36)(H,30,32)(H,33,34)(H,37,38)/t10?,11?,20?,21-,26?,27+/m1/s1

InChI Key

LYDBAPNRLUDIAS-NCQSKUNESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as difurocoumarocyclopentenones. These are polycyclic aromatic compounds containing a cyclopenten-2-one ring fused to the coumarin moiety of the difurocoumarin skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Furanocoumarins

Direct Parent

Difurocoumarocyclopentenones

Alternative Parents

Substituents

Difurocoumarocyclopentenone
Difurocoumarin
Benzopyran
1-benzopyran
Coumaran
Anisole
Aryl alkyl ketone
Aryl ketone
Alkyl aryl ether
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Tetrahydrofuran
Secondary alcohol
Lactone
Ketone
Hemiacetal
Acetal
Organoheterocyclic compound
Ether
Oxacycle
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

coumarins (CHEBI:82580 )

Ontology

Not Available

Exogenous (HMDB: HMDB0060431)

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	0.098 g/L	ALOGPS
logP	-1	ALOGPS
logP	-2.4	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	1.8	ChemAxon
pKa (Strongest Basic)	9.54	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	257.09 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	147.31 m³·mol⁻¹	ChemAxon
Polarizability	62.24 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	242.044	31661259
DarkChem	[M-H]-	230.213	31661259
DeepCCS	[M+H]+	237.508	30932474
DeepCCS	[M-H]-	235.613	30932474
DeepCCS	[M-2H]-	268.853	30932474
DeepCCS	[M+Na]+	243.343	30932474
AllCCS	[M+H]+	229.7	32859911
AllCCS	[M+H-H2O]+	228.9	32859911
AllCCS	[M+NH4]+	230.3	32859911
AllCCS	[M+Na]+	230.5	32859911
AllCCS	[M-H]-	224.1	32859911
AllCCS	[M+Na-2H]-	226.3	32859911
AllCCS	[M+HCOO]-	228.9	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 √ó 2.1 mm; 1.7 Œºmparticle diameter). Predicted by Afia on May 17, 2022.	2.98 minutes	32390414
Predicted by Siyang on May 30, 2022	10.6094 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	8.34 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1036.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	195.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	109.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	172.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	73.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	320.7 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	360.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	873.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	668.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	249.4 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	1073.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	226.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	232.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	433.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	484.2 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	439.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Aflatoxin B1exo-8,9-epoxide-GSH	COC1=CC2=C(C3[C@@H](O)[C@@H](OC3O2)SCC(N=C(O)CCC(N)C(O)=O)C(O)=NCC(O)=O)C2=C1C1=C(C(=O)CC1)C(=O)O2	5309.4	Standard polar	33892256
Aflatoxin B1exo-8,9-epoxide-GSH	COC1=CC2=C(C3[C@@H](O)[C@@H](OC3O2)SCC(N=C(O)CCC(N)C(O)=O)C(O)=NCC(O)=O)C2=C1C1=C(C(=O)CC1)C(=O)O2	4626.5	Standard non polar	33892256
Aflatoxin B1exo-8,9-epoxide-GSH	COC1=CC2=C(C3[C@@H](O)[C@@H](OC3O2)SCC(N=C(O)CCC(N)C(O)=O)C(O)=NCC(O)=O)C2=C1C1=C(C(=O)CC1)C(=O)O2	5620.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Aflatoxin B1exo-8,9-epoxide-GSH,1TMS,isomer #1	COC1=CC2=C(C3=C1C1=C(C(=O)CC1)C(=O)O3)C1C(O2)O[C@@H](SCC(N=C(O)CCC(N)C(=O)O)C(O)=NCC(=O)O)[C@@H]1O[Si](C)(C)C	5331.9	Semi standard non polar	33892256
Aflatoxin B1exo-8,9-epoxide-GSH,1TMS,isomer #2	COC1=CC2=C(C3=C1C1=C(C(=O)CC1)C(=O)O3)C1C(O2)O[C@@H](SCC(N=C(CCC(N)C(=O)O)O[Si](C)(C)C)C(O)=NCC(=O)O)[C@@H]1O	5299.2	Semi standard non polar	33892256
Aflatoxin B1exo-8,9-epoxide-GSH,1TMS,isomer #3	COC1=CC2=C(C3=C1C1=C(C(=O)CC1)C(=O)O3)C1C(O2)O[C@@H](SCC(N=C(O)CCC(N)C(=O)O[Si](C)(C)C)C(O)=NCC(=O)O)[C@@H]1O	5269.8	Semi standard non polar	33892256
Aflatoxin B1exo-8,9-epoxide-GSH,1TMS,isomer #4	COC1=CC2=C(C3=C1C1=C(C(=O)CC1)C(=O)O3)C1C(O2)O[C@@H](SCC(N=C(O)CCC(N)C(=O)O)C(=NCC(=O)O)O[Si](C)(C)C)[C@@H]1O	5315.1	Semi standard non polar	33892256
Aflatoxin B1exo-8,9-epoxide-GSH,1TMS,isomer #5	COC1=CC2=C(C3=C1C1=C(C(=O)CC1)C(=O)O3)C1C(O2)O[C@@H](SCC(N=C(O)CCC(N)C(=O)O)C(O)=NCC(=O)O[Si](C)(C)C)[C@@H]1O	5313.0	Semi standard non polar	33892256
Aflatoxin B1exo-8,9-epoxide-GSH,1TMS,isomer #6	COC1=CC2=C(C3=C1C1=C(C(=O)CC1)C(=O)O3)C1C(O2)O[C@@H](SCC(N=C(O)CCC(N[Si](C)(C)C)C(=O)O)C(O)=NCC(=O)O)[C@@H]1O	5374.0	Semi standard non polar	33892256
Aflatoxin B1exo-8,9-epoxide-GSH,2TMS,isomer #1	COC1=CC2=C(C3=C1C1=C(C(=O)CC1)C(=O)O3)C1C(O2)O[C@@H](SCC(N=C(CCC(N)C(=O)O)O[Si](C)(C)C)C(O)=NCC(=O)O)[C@@H]1O[Si](C)(C)C	5200.5	Semi standard non polar	33892256
Aflatoxin B1exo-8,9-epoxide-GSH,2TMS,isomer #10	COC1=CC2=C(C3=C1C1=C(C(=O)CC1)C(=O)O3)C1C(O2)O[C@@H](SCC(N=C(O)CCC(N)C(=O)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)[C@@H]1O	5157.7	Semi standard non polar	33892256
Aflatoxin B1exo-8,9-epoxide-GSH,2TMS,isomer #11	COC1=CC2=C(C3=C1C1=C(C(=O)CC1)C(=O)O3)C1C(O2)O[C@@H](SCC(N=C(O)CCC(N)C(=O)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)[C@@H]1O	5158.3	Semi standard non polar	33892256
Aflatoxin B1exo-8,9-epoxide-GSH,2TMS,isomer #12	COC1=CC2=C(C3=C1C1=C(C(=O)CC1)C(=O)O3)C1C(O2)O[C@@H](SCC(N=C(O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(O)=NCC(=O)O)[C@@H]1O	5229.9	Semi standard non polar	33892256
Aflatoxin B1exo-8,9-epoxide-GSH,2TMS,isomer #13	COC1=CC2=C(C3=C1C1=C(C(=O)CC1)C(=O)O3)C1C(O2)O[C@@H](SCC(N=C(O)CCC(N)C(=O)O)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)[C@@H]1O	5179.6	Semi standard non polar	33892256
Aflatoxin B1exo-8,9-epoxide-GSH,2TMS,isomer #14	COC1=CC2=C(C3=C1C1=C(C(=O)CC1)C(=O)O3)C1C(O2)O[C@@H](SCC(N=C(O)CCC(N[Si](C)(C)C)C(=O)O)C(=NCC(=O)O)O[Si](C)(C)C)[C@@H]1O	5264.6	Semi standard non polar	33892256
Aflatoxin B1exo-8,9-epoxide-GSH,2TMS,isomer #15	COC1=CC2=C(C3=C1C1=C(C(=O)CC1)C(=O)O3)C1C(O2)O[C@@H](SCC(N=C(O)CCC(N[Si](C)(C)C)C(=O)O)C(O)=NCC(=O)O[Si](C)(C)C)[C@@H]1O	5248.1	Semi standard non polar	33892256
Aflatoxin B1exo-8,9-epoxide-GSH,2TMS,isomer #16	COC1=CC2=C(C3=C1C1=C(C(=O)CC1)C(=O)O3)C1C(O2)O[C@@H](SCC(N=C(O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(O)=NCC(=O)O)[C@@H]1O	5397.7	Semi standard non polar	33892256
Aflatoxin B1exo-8,9-epoxide-GSH,2TMS,isomer #2	COC1=CC2=C(C3=C1C1=C(C(=O)CC1)C(=O)O3)C1C(O2)O[C@@H](SCC(N=C(O)CCC(N)C(=O)O[Si](C)(C)C)C(O)=NCC(=O)O)[C@@H]1O[Si](C)(C)C	5168.3	Semi standard non polar	33892256
Aflatoxin B1exo-8,9-epoxide-GSH,2TMS,isomer #3	COC1=CC2=C(C3=C1C1=C(C(=O)CC1)C(=O)O3)C1C(O2)O[C@@H](SCC(N=C(O)CCC(N)C(=O)O)C(=NCC(=O)O)O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	5216.7	Semi standard non polar	33892256
Aflatoxin B1exo-8,9-epoxide-GSH,2TMS,isomer #4	COC1=CC2=C(C3=C1C1=C(C(=O)CC1)C(=O)O3)C1C(O2)O[C@@H](SCC(N=C(O)CCC(N)C(=O)O)C(O)=NCC(=O)O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	5204.5	Semi standard non polar	33892256
Aflatoxin B1exo-8,9-epoxide-GSH,2TMS,isomer #5	COC1=CC2=C(C3=C1C1=C(C(=O)CC1)C(=O)O3)C1C(O2)O[C@@H](SCC(N=C(O)CCC(N[Si](C)(C)C)C(=O)O)C(O)=NCC(=O)O)[C@@H]1O[Si](C)(C)C	5283.3	Semi standard non polar	33892256
Aflatoxin B1exo-8,9-epoxide-GSH,2TMS,isomer #6	COC1=CC2=C(C3=C1C1=C(C(=O)CC1)C(=O)O3)C1C(O2)O[C@@H](SCC(N=C(CCC(N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)=NCC(=O)O)[C@@H]1O	5170.9	Semi standard non polar	33892256
Aflatoxin B1exo-8,9-epoxide-GSH,2TMS,isomer #7	COC1=CC2=C(C3=C1C1=C(C(=O)CC1)C(=O)O3)C1C(O2)O[C@@H](SCC(N=C(CCC(N)C(=O)O)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)[C@@H]1O	5200.9	Semi standard non polar	33892256
Aflatoxin B1exo-8,9-epoxide-GSH,2TMS,isomer #8	COC1=CC2=C(C3=C1C1=C(C(=O)CC1)C(=O)O3)C1C(O2)O[C@@H](SCC(N=C(CCC(N)C(=O)O)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)[C@@H]1O	5191.7	Semi standard non polar	33892256
Aflatoxin B1exo-8,9-epoxide-GSH,2TMS,isomer #9	COC1=CC2=C(C3=C1C1=C(C(=O)CC1)C(=O)O3)C1C(O2)O[C@@H](SCC(N=C(CCC(N[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)C(O)=NCC(=O)O)[C@@H]1O	5254.7	Semi standard non polar	33892256
Aflatoxin B1exo-8,9-epoxide-GSH,3TMS,isomer #1	COC1=CC2=C(C3=C1C1=C(C(=O)CC1)C(=O)O3)C1C(O2)O[C@@H](SCC(N=C(CCC(N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)=NCC(=O)O)[C@@H]1O[Si](C)(C)C	5071.6	Semi standard non polar	33892256
Aflatoxin B1exo-8,9-epoxide-GSH,3TMS,isomer #10	COC1=CC2=C(C3=C1C1=C(C(=O)CC1)C(=O)O3)C1C(O2)O[C@@H](SCC(N=C(O)CCC(N[Si](C)(C)C)C(=O)O)C(O)=NCC(=O)O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	5165.5	Semi standard non polar	33892256
Aflatoxin B1exo-8,9-epoxide-GSH,3TMS,isomer #11	COC1=CC2=C(C3=C1C1=C(C(=O)CC1)C(=O)O3)C1C(O2)O[C@@H](SCC(N=C(O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(O)=NCC(=O)O)[C@@H]1O[Si](C)(C)C	5286.7	Semi standard non polar	33892256
Aflatoxin B1exo-8,9-epoxide-GSH,3TMS,isomer #12	COC1=CC2=C(C3=C1C1=C(C(=O)CC1)C(=O)O3)C1C(O2)O[C@@H](SCC(N=C(CCC(N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)[C@@H]1O	5063.8	Semi standard non polar	33892256
Aflatoxin B1exo-8,9-epoxide-GSH,3TMS,isomer #13	COC1=CC2=C(C3=C1C1=C(C(=O)CC1)C(=O)O3)C1C(O2)O[C@@H](SCC(N=C(CCC(N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)[C@@H]1O	5077.0	Semi standard non polar	33892256
Aflatoxin B1exo-8,9-epoxide-GSH,3TMS,isomer #14	COC1=CC2=C(C3=C1C1=C(C(=O)CC1)C(=O)O3)C1C(O2)O[C@@H](SCC(N=C(CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)=NCC(=O)O)[C@@H]1O	5136.6	Semi standard non polar	33892256
Aflatoxin B1exo-8,9-epoxide-GSH,3TMS,isomer #15	COC1=CC2=C(C3=C1C1=C(C(=O)CC1)C(=O)O3)C1C(O2)O[C@@H](SCC(N=C(CCC(N)C(=O)O)O[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)[C@@H]1O	5088.5	Semi standard non polar	33892256
Aflatoxin B1exo-8,9-epoxide-GSH,3TMS,isomer #16	COC1=CC2=C(C3=C1C1=C(C(=O)CC1)C(=O)O3)C1C(O2)O[C@@H](SCC(N=C(CCC(N[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)[C@@H]1O	5161.5	Semi standard non polar	33892256
Aflatoxin B1exo-8,9-epoxide-GSH,3TMS,isomer #17	COC1=CC2=C(C3=C1C1=C(C(=O)CC1)C(=O)O3)C1C(O2)O[C@@H](SCC(N=C(CCC(N[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)[C@@H]1O	5157.6	Semi standard non polar	33892256
Aflatoxin B1exo-8,9-epoxide-GSH,3TMS,isomer #18	COC1=CC2=C(C3=C1C1=C(C(=O)CC1)C(=O)O3)C1C(O2)O[C@@H](SCC(N=C(CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C(O)=NCC(=O)O)[C@@H]1O	5258.6	Semi standard non polar	33892256
Aflatoxin B1exo-8,9-epoxide-GSH,3TMS,isomer #19	COC1=CC2=C(C3=C1C1=C(C(=O)CC1)C(=O)O3)C1C(O2)O[C@@H](SCC(N=C(O)CCC(N)C(=O)O[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)[C@@H]1O	5038.8	Semi standard non polar	33892256
Aflatoxin B1exo-8,9-epoxide-GSH,3TMS,isomer #2	COC1=CC2=C(C3=C1C1=C(C(=O)CC1)C(=O)O3)C1C(O2)O[C@@H](SCC(N=C(CCC(N)C(=O)O)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	5101.7	Semi standard non polar	33892256
Aflatoxin B1exo-8,9-epoxide-GSH,3TMS,isomer #20	COC1=CC2=C(C3=C1C1=C(C(=O)CC1)C(=O)O3)C1C(O2)O[C@@H](SCC(N=C(O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)[C@@H]1O	5120.5	Semi standard non polar	33892256
Aflatoxin B1exo-8,9-epoxide-GSH,3TMS,isomer #21	COC1=CC2=C(C3=C1C1=C(C(=O)CC1)C(=O)O3)C1C(O2)O[C@@H](SCC(N=C(O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)[C@@H]1O	5130.1	Semi standard non polar	33892256
Aflatoxin B1exo-8,9-epoxide-GSH,3TMS,isomer #22	COC1=CC2=C(C3=C1C1=C(C(=O)CC1)C(=O)O3)C1C(O2)O[C@@H](SCC(N=C(O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(O)=NCC(=O)O)[C@@H]1O	5263.8	Semi standard non polar	33892256
Aflatoxin B1exo-8,9-epoxide-GSH,3TMS,isomer #23	COC1=CC2=C(C3=C1C1=C(C(=O)CC1)C(=O)O3)C1C(O2)O[C@@H](SCC(N=C(O)CCC(N[Si](C)(C)C)C(=O)O)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)[C@@H]1O	5143.0	Semi standard non polar	33892256
Aflatoxin B1exo-8,9-epoxide-GSH,3TMS,isomer #24	COC1=CC2=C(C3=C1C1=C(C(=O)CC1)C(=O)O3)C1C(O2)O[C@@H](SCC(N=C(O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)[C@@H]1O	5248.7	Semi standard non polar	33892256
Aflatoxin B1exo-8,9-epoxide-GSH,3TMS,isomer #25	COC1=CC2=C(C3=C1C1=C(C(=O)CC1)C(=O)O3)C1C(O2)O[C@@H](SCC(N=C(O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)[C@@H]1O	5252.3	Semi standard non polar	33892256
Aflatoxin B1exo-8,9-epoxide-GSH,3TMS,isomer #3	COC1=CC2=C(C3=C1C1=C(C(=O)CC1)C(=O)O3)C1C(O2)O[C@@H](SCC(N=C(CCC(N)C(=O)O)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	5102.2	Semi standard non polar	33892256
Aflatoxin B1exo-8,9-epoxide-GSH,3TMS,isomer #4	COC1=CC2=C(C3=C1C1=C(C(=O)CC1)C(=O)O3)C1C(O2)O[C@@H](SCC(N=C(CCC(N[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)C(O)=NCC(=O)O)[C@@H]1O[Si](C)(C)C	5173.0	Semi standard non polar	33892256
Aflatoxin B1exo-8,9-epoxide-GSH,3TMS,isomer #5	COC1=CC2=C(C3=C1C1=C(C(=O)CC1)C(=O)O3)C1C(O2)O[C@@H](SCC(N=C(O)CCC(N)C(=O)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	5062.6	Semi standard non polar	33892256
Aflatoxin B1exo-8,9-epoxide-GSH,3TMS,isomer #6	COC1=CC2=C(C3=C1C1=C(C(=O)CC1)C(=O)O3)C1C(O2)O[C@@H](SCC(N=C(O)CCC(N)C(=O)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	5068.2	Semi standard non polar	33892256
Aflatoxin B1exo-8,9-epoxide-GSH,3TMS,isomer #7	COC1=CC2=C(C3=C1C1=C(C(=O)CC1)C(=O)O3)C1C(O2)O[C@@H](SCC(N=C(O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(O)=NCC(=O)O)[C@@H]1O[Si](C)(C)C	5137.3	Semi standard non polar	33892256
Aflatoxin B1exo-8,9-epoxide-GSH,3TMS,isomer #8	COC1=CC2=C(C3=C1C1=C(C(=O)CC1)C(=O)O3)C1C(O2)O[C@@H](SCC(N=C(O)CCC(N)C(=O)O)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	5087.1	Semi standard non polar	33892256
Aflatoxin B1exo-8,9-epoxide-GSH,3TMS,isomer #9	COC1=CC2=C(C3=C1C1=C(C(=O)CC1)C(=O)O3)C1C(O2)O[C@@H](SCC(N=C(O)CCC(N[Si](C)(C)C)C(=O)O)C(=NCC(=O)O)O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	5179.7	Semi standard non polar	33892256
Aflatoxin B1exo-8,9-epoxide-GSH,1TBDMS,isomer #1	COC1=CC2=C(C3=C1C1=C(C(=O)CC1)C(=O)O3)C1C(O2)O[C@@H](SCC(N=C(O)CCC(N)C(=O)O)C(O)=NCC(=O)O)[C@@H]1O[Si](C)(C)C(C)(C)C	5514.8	Semi standard non polar	33892256
Aflatoxin B1exo-8,9-epoxide-GSH,1TBDMS,isomer #2	COC1=CC2=C(C3=C1C1=C(C(=O)CC1)C(=O)O3)C1C(O2)O[C@@H](SCC(N=C(CCC(N)C(=O)O)O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O)[C@@H]1O	5481.2	Semi standard non polar	33892256
Aflatoxin B1exo-8,9-epoxide-GSH,1TBDMS,isomer #3	COC1=CC2=C(C3=C1C1=C(C(=O)CC1)C(=O)O3)C1C(O2)O[C@@H](SCC(N=C(O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O)[C@@H]1O	5482.4	Semi standard non polar	33892256
Aflatoxin B1exo-8,9-epoxide-GSH,1TBDMS,isomer #4	COC1=CC2=C(C3=C1C1=C(C(=O)CC1)C(=O)O3)C1C(O2)O[C@@H](SCC(N=C(O)CCC(N)C(=O)O)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)[C@@H]1O	5497.8	Semi standard non polar	33892256
Aflatoxin B1exo-8,9-epoxide-GSH,1TBDMS,isomer #5	COC1=CC2=C(C3=C1C1=C(C(=O)CC1)C(=O)O3)C1C(O2)O[C@@H](SCC(N=C(O)CCC(N)C(=O)O)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1O	5533.7	Semi standard non polar	33892256
Aflatoxin B1exo-8,9-epoxide-GSH,1TBDMS,isomer #6	COC1=CC2=C(C3=C1C1=C(C(=O)CC1)C(=O)O3)C1C(O2)O[C@@H](SCC(N=C(O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)C(O)=NCC(=O)O)[C@@H]1O	5589.6	Semi standard non polar	33892256
Aflatoxin B1exo-8,9-epoxide-GSH,2TBDMS,isomer #1	COC1=CC2=C(C3=C1C1=C(C(=O)CC1)C(=O)O3)C1C(O2)O[C@@H](SCC(N=C(CCC(N)C(=O)O)O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O)[C@@H]1O[Si](C)(C)C(C)(C)C	5565.6	Semi standard non polar	33892256
Aflatoxin B1exo-8,9-epoxide-GSH,2TBDMS,isomer #10	COC1=CC2=C(C3=C1C1=C(C(=O)CC1)C(=O)O3)C1C(O2)O[C@@H](SCC(N=C(O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)[C@@H]1O	5559.4	Semi standard non polar	33892256
Aflatoxin B1exo-8,9-epoxide-GSH,2TBDMS,isomer #11	COC1=CC2=C(C3=C1C1=C(C(=O)CC1)C(=O)O3)C1C(O2)O[C@@H](SCC(N=C(O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1O	5591.4	Semi standard non polar	33892256
Aflatoxin B1exo-8,9-epoxide-GSH,2TBDMS,isomer #12	COC1=CC2=C(C3=C1C1=C(C(=O)CC1)C(=O)O3)C1C(O2)O[C@@H](SCC(N=C(O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O)[C@@H]1O	5612.2	Semi standard non polar	33892256
Aflatoxin B1exo-8,9-epoxide-GSH,2TBDMS,isomer #13	COC1=CC2=C(C3=C1C1=C(C(=O)CC1)C(=O)O3)C1C(O2)O[C@@H](SCC(N=C(O)CCC(N)C(=O)O)C(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H]1O	5594.4	Semi standard non polar	33892256
Aflatoxin B1exo-8,9-epoxide-GSH,2TBDMS,isomer #14	COC1=CC2=C(C3=C1C1=C(C(=O)CC1)C(=O)O3)C1C(O2)O[C@@H](SCC(N=C(O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)[C@@H]1O	5640.4	Semi standard non polar	33892256
Aflatoxin B1exo-8,9-epoxide-GSH,2TBDMS,isomer #15	COC1=CC2=C(C3=C1C1=C(C(=O)CC1)C(=O)O3)C1C(O2)O[C@@H](SCC(N=C(O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1O	5661.3	Semi standard non polar	33892256
Aflatoxin B1exo-8,9-epoxide-GSH,2TBDMS,isomer #16	COC1=CC2=C(C3=C1C1=C(C(=O)CC1)C(=O)O3)C1C(O2)O[C@@H](SCC(N=C(O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O)[C@@H]1O	5778.2	Semi standard non polar	33892256
Aflatoxin B1exo-8,9-epoxide-GSH,2TBDMS,isomer #2	COC1=CC2=C(C3=C1C1=C(C(=O)CC1)C(=O)O3)C1C(O2)O[C@@H](SCC(N=C(O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O)[C@@H]1O[Si](C)(C)C(C)(C)C	5556.4	Semi standard non polar	33892256
Aflatoxin B1exo-8,9-epoxide-GSH,2TBDMS,isomer #3	COC1=CC2=C(C3=C1C1=C(C(=O)CC1)C(=O)O3)C1C(O2)O[C@@H](SCC(N=C(O)CCC(N)C(=O)O)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	5580.8	Semi standard non polar	33892256
Aflatoxin B1exo-8,9-epoxide-GSH,2TBDMS,isomer #4	COC1=CC2=C(C3=C1C1=C(C(=O)CC1)C(=O)O3)C1C(O2)O[C@@H](SCC(N=C(O)CCC(N)C(=O)O)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	5613.6	Semi standard non polar	33892256
Aflatoxin B1exo-8,9-epoxide-GSH,2TBDMS,isomer #5	COC1=CC2=C(C3=C1C1=C(C(=O)CC1)C(=O)O3)C1C(O2)O[C@@H](SCC(N=C(O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)C(O)=NCC(=O)O)[C@@H]1O[Si](C)(C)C(C)(C)C	5636.8	Semi standard non polar	33892256
Aflatoxin B1exo-8,9-epoxide-GSH,2TBDMS,isomer #6	COC1=CC2=C(C3=C1C1=C(C(=O)CC1)C(=O)O3)C1C(O2)O[C@@H](SCC(N=C(CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O)[C@@H]1O	5551.1	Semi standard non polar	33892256
Aflatoxin B1exo-8,9-epoxide-GSH,2TBDMS,isomer #7	COC1=CC2=C(C3=C1C1=C(C(=O)CC1)C(=O)O3)C1C(O2)O[C@@H](SCC(N=C(CCC(N)C(=O)O)O[Si](C)(C)C(C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)[C@@H]1O	5583.4	Semi standard non polar	33892256
Aflatoxin B1exo-8,9-epoxide-GSH,2TBDMS,isomer #8	COC1=CC2=C(C3=C1C1=C(C(=O)CC1)C(=O)O3)C1C(O2)O[C@@H](SCC(N=C(CCC(N)C(=O)O)O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1O	5594.0	Semi standard non polar	33892256
Aflatoxin B1exo-8,9-epoxide-GSH,2TBDMS,isomer #9	COC1=CC2=C(C3=C1C1=C(C(=O)CC1)C(=O)O3)C1C(O2)O[C@@H](SCC(N=C(CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O)[C@@H]1O	5630.2	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 - Aflatoxin B1exo-8,9-epoxide-GSH GC-MS (Non-derivatized) - 70eV, Positive	splash10-000f-2094072000-9ba0e64a01fa7ac4fb01	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aflatoxin B1exo-8,9-epoxide-GSH GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aflatoxin B1exo-8,9-epoxide-GSH GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aflatoxin B1exo-8,9-epoxide-GSH GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aflatoxin B1exo-8,9-epoxide-GSH GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aflatoxin B1exo-8,9-epoxide-GSH GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aflatoxin B1exo-8,9-epoxide-GSH GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aflatoxin B1exo-8,9-epoxide-GSH GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aflatoxin B1exo-8,9-epoxide-GSH GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aflatoxin B1exo-8,9-epoxide-GSH GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aflatoxin B1exo-8,9-epoxide-GSH GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aflatoxin B1exo-8,9-epoxide-GSH GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aflatoxin B1exo-8,9-epoxide-GSH GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aflatoxin B1exo-8,9-epoxide-GSH GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aflatoxin B1exo-8,9-epoxide-GSH GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aflatoxin B1exo-8,9-epoxide-GSH GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aflatoxin B1exo-8,9-epoxide-GSH GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aflatoxin B1exo-8,9-epoxide-GSH GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aflatoxin B1exo-8,9-epoxide-GSH GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aflatoxin B1exo-8,9-epoxide-GSH GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aflatoxin B1exo-8,9-epoxide-GSH GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aflatoxin B1exo-8,9-epoxide-GSH GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aflatoxin B1exo-8,9-epoxide-GSH GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aflatoxin B1exo-8,9-epoxide-GSH GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aflatoxin B1exo-8,9-epoxide-GSH GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-17	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 - Aflatoxin B1exo-8,9-epoxide-GSH 10V, Positive-QTOF	splash10-074l-3194033000-8f4dd080c180a4714408	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aflatoxin B1exo-8,9-epoxide-GSH 20V, Positive-QTOF	splash10-00di-9024250000-c63cf149b7dddf6b24be	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aflatoxin B1exo-8,9-epoxide-GSH 40V, Positive-QTOF	splash10-00di-8292000000-004edc8b42d2367eae6c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aflatoxin B1exo-8,9-epoxide-GSH 10V, Negative-QTOF	splash10-0a5i-0198034000-51b923050e79a983319f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aflatoxin B1exo-8,9-epoxide-GSH 20V, Negative-QTOF	splash10-05di-0395011000-e77719bcfbd5d2da7b27	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aflatoxin B1exo-8,9-epoxide-GSH 40V, Negative-QTOF	splash10-0095-5396000000-efeebac178f1f80f0113	2017-10-06	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

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C11278

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5460816

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

M01299

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 ]

Only showing the first 10 proteins. There are 18 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. Glutathione S-transferase Mu 2

General function:: Involved in glutathione transferase activity
Specific function:: Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles.
Gene Name:: GSTM2
Uniprot ID:: P28161
Molecular weight:: 25744.395

Reactions

2,3-Epoxyaflatoxin B1 + Glutathione → Aflatoxin B1exo-8,9-epoxide-GSH	details

Enzyme Details

2. Glutathione S-transferase Mu 1

General function:: Involved in glutathione transferase activity
Specific function:: Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles.
Gene Name:: GSTM1
Uniprot ID:: P09488
Molecular weight:: 25711.555

Reactions

2,3-Epoxyaflatoxin B1 + Glutathione → Aflatoxin B1exo-8,9-epoxide-GSH	details

Enzyme Details

3. Microsomal glutathione S-transferase 3

General function:: Involved in glutathione transferase activity
Specific function:: Also functions as a glutathione peroxidase.
Gene Name:: MGST3
Uniprot ID:: O14880
Molecular weight:: 16516.185

Reactions

2,3-Epoxyaflatoxin B1 + Glutathione → Aflatoxin B1exo-8,9-epoxide-GSH	details

Enzyme Details

4. Glutathione S-transferase Mu 3

General function:: Involved in glutathione transferase activity
Specific function:: Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles. May govern uptake and detoxification of both endogenous compounds and xenobiotics at the testis and brain blood barriers.
Gene Name:: GSTM3
Uniprot ID:: P21266
Molecular weight:: 26559.32

Reactions

2,3-Epoxyaflatoxin B1 + Glutathione → Aflatoxin B1exo-8,9-epoxide-GSH	details

Enzyme Details

5. Glutathione S-transferase A1

General function:: Involved in glutathione transferase activity
Specific function:: Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles.
Gene Name:: GSTA1
Uniprot ID:: P08263
Molecular weight:: 25630.785

Reactions

2,3-Epoxyaflatoxin B1 + Glutathione → Aflatoxin B1exo-8,9-epoxide-GSH	details

Enzyme Details

6. Microsomal glutathione S-transferase 1

General function:: Involved in glutathione transferase activity
Specific function:: Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles. Has a wide substrate specificity.
Gene Name:: MGST1
Uniprot ID:: P10620
Molecular weight:: 17598.45

Reactions

2,3-Epoxyaflatoxin B1 + Glutathione → Aflatoxin B1exo-8,9-epoxide-GSH	details

Enzyme Details

7. Glutathione S-transferase Mu 4

General function:: Involved in glutathione transferase activity
Specific function:: Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles. Active on 1-chloro-2,4-dinitrobenzene.
Gene Name:: GSTM4
Uniprot ID:: Q03013
Molecular weight:: 25561.095

Reactions

2,3-Epoxyaflatoxin B1 + Glutathione → Aflatoxin B1exo-8,9-epoxide-GSH	details

Enzyme Details

8. Glutathione S-transferase Mu 5

General function:: Involved in glutathione transferase activity
Specific function:: Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles.
Gene Name:: GSTM5
Uniprot ID:: P46439
Molecular weight:: 25674.455

Reactions

2,3-Epoxyaflatoxin B1 + Glutathione → Aflatoxin B1exo-8,9-epoxide-GSH	details

Enzyme Details

9. Microsomal glutathione S-transferase 2

General function:: Involved in enzyme activator activity
Specific function:: Can catalyze the production of LTC4 from LTA4 and reduced glutathione. Can catalyze the conjugation of 1-chloro-2,4-dinitrobenzene with reduced glutathione.
Gene Name:: MGST2
Uniprot ID:: Q99735
Molecular weight:: 16620.4

Reactions

2,3-Epoxyaflatoxin B1 + Glutathione → Aflatoxin B1exo-8,9-epoxide-GSH	details

Enzyme Details

10. Glutathione S-transferase omega-1

General function:: Involved in glutathione transferase activity
Specific function:: Exhibits glutathione-dependent thiol transferase and dehydroascorbate reductase activities. Has S-(phenacyl)glutathione reductase activity. Has also glutathione S-transferase activity. Participates in the biotransformation of inorganic arsenic and reduces monomethylarsonic acid (MMA) and dimethylarsonic acid.
Gene Name:: GSTO1
Uniprot ID:: P78417
Molecular weight:: 27565.6

Reactions

2,3-Epoxyaflatoxin B1 + Glutathione → Aflatoxin B1exo-8,9-epoxide-GSH	details

Only showing the first 10 proteins. There are 18 proteins in total.

Show all enzymes and transporters

Showing metabocard for Aflatoxin B1exo-8,9-epoxide-GSH (HMDB0060431)

MOL for HMDB0060431 (Aflatoxin B1exo-8,9-epoxide-GSH)

3D MOL for HMDB0060431 (Aflatoxin B1exo-8,9-epoxide-GSH)

3D SDF for HMDB0060431 (Aflatoxin B1exo-8,9-epoxide-GSH)

3D-SDF for HMDB0060431 (Aflatoxin B1exo-8,9-epoxide-GSH)

PDB for HMDB0060431 (Aflatoxin B1exo-8,9-epoxide-GSH)

3D PDB for HMDB0060431 (Aflatoxin B1exo-8,9-epoxide-GSH)

SMILES for HMDB0060431 (Aflatoxin B1exo-8,9-epoxide-GSH)

INCHI for HMDB0060431 (Aflatoxin B1exo-8,9-epoxide-GSH)

Structure for HMDB0060431 (Aflatoxin B1exo-8,9-epoxide-GSH)

3D Structure for HMDB0060431 (Aflatoxin B1exo-8,9-epoxide-GSH)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

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