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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-07-25 00:07:11 UTC

Update Date

2021-09-14 15:40:16 UTC

HMDB ID

HMDB0012780

Secondary Accession Numbers

HMDB12780

Metabolite Identification

Common Name

4-Hydroxyestrone-2-S-glutathione

Description

4-Hydroxyestrone-2-S-glutathione is a glutathione conjugate derivative of Estrone. Estrone (also oestrone) is an estrogenic hormone secreted by the ovary. Its molecular formula is C18H22O2. estrone has a melting point of 254.5 degrees Celsius. estrone is one of the three estrogens, which also include estriol and estradiol. estrone is the least prevalent of the three hormones, estradiol being prevalent almost always in a female body, estriol being prevalent primarily during pregnancy. estrone sulfate is relevant to health and disease due to its conversion to estrone sulfate, a long-lived derivative of estrone. estrone sulfate acts as a pool of estrone which can be converted as needed to the more active estradiol.

Structure

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


  Mrv1652303102016462D          

 41 44  0  0  1  0            999 V2000
   15.5617  -16.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8427  -15.2370    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0177  -15.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6052  -14.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0177  -13.8081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8427  -13.8081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2552  -13.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8427  -12.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0177  -12.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6052  -11.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0177  -10.9502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7802  -11.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3677  -10.9502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3677  -12.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5427  -12.3791    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1302  -11.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3052  -11.6646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8927  -10.9502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3052  -10.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1302  -10.2357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8927   -9.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0677   -9.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6551   -8.8068    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8301   -8.8068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0677   -8.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8927   -8.0923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6551   -7.3778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8927  -12.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0677  -12.3791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3052  -13.0936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1302  -13.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5427  -13.8081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1302  -14.5225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3677  -13.8081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7802  -13.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6052  -13.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2552  -14.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0622  -14.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1484  -15.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3947  -15.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2232  -16.6571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2 37  1  0  0  0  0
  2 40  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
  5 36  1  0  0  0  0
  6  7  1  0  0  0  0
  6 37  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 36  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 35 36  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
M  END

HMDB0012780
     RDKit          3D
4-Hydroxyestrone-2-S-glutathione
 78 81  0  0  0  0  0  0  0  0999 V2000
   -6.1244    3.2923   -0.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1164    2.0462    0.1368 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0285    2.1441    1.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6427    1.8174    0.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6877    0.4942   -0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6001   -0.3725    0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3328    0.1662    0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2449   -0.5470    0.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3521    0.2680    0.5335 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689    0.2252   -1.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0166   -0.2835   -1.5817 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0494    0.5600   -1.0468 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0474    0.2925   -0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1928   -0.7331    0.5697 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1045    1.4024    0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9890    1.0330    1.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2267    1.8904    1.1944 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8984    1.5466   -0.0738 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0345    3.3247    1.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6568    4.0780    2.1413 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3804    4.0046    0.0288 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1025   -1.7347   -1.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2892   -2.2281   -0.4578 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1936   -2.5257   -1.6653 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2959   -3.9115   -1.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3386   -4.2020    0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0984   -3.3186    0.9756 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6461   -5.4567    0.5911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4504   -1.7883    1.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5951   -2.5343    1.8102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7563   -2.3220    1.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8443   -3.6073    1.8523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8423   -1.6439    0.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1885   -2.2383    0.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9764   -1.5497   -0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0908   -0.1163    0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9752    0.7787   -0.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3701    0.3059   -0.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9374    0.5052    0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4023    1.8439    0.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9253    2.6986    1.5567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6113    4.0804   -0.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6950    3.0753   -1.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1152    3.6324   -0.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2711    1.6519    2.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9763    3.2434    1.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2400    2.6178    0.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9778    1.7020    1.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5923    0.6490   -1.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1779    1.1782   -0.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8667   -0.3799   -1.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5390    1.2711   -1.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1495   -0.3214   -2.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0829    1.5881   -1.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4839    2.3229    0.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5715    1.4855   -0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2739   -0.0078    1.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4566    1.2195    2.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8568    1.5399    2.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8126    0.5300   -0.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4577    2.0818   -0.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6821    3.9477   -0.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9354   -2.0325   -2.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2620   -4.2643   -1.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4410   -4.4637   -1.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9363   -5.9472    1.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5408   -2.2890    1.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6724   -4.1428    1.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0922   -3.3024    0.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7092   -2.1877    1.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2800   -1.5845   -1.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9040   -2.0732   -0.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3514   -0.0826    1.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4355    1.0689   -1.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8925    1.0996   -1.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4775   -0.7022   -1.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4833   -0.2691    1.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0342    0.4602    0.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  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  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
 11 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
  8 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 37  2  1  0
 40  2  1  0
 36  5  1  0
 33  6  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  3 45  1  0
  3 46  1  0
  4 47  1  0
  4 48  1  0
  5 49  1  0
  7 50  1  0
 10 51  1  0
 10 52  1  0
 11 53  1  6
 12 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  1
 18 60  1  0
 18 61  1  0
 21 62  1  0
 24 63  1  0
 25 64  1  0
 25 65  1  0
 28 66  1  0
 30 67  1  0
 32 68  1  0
 34 69  1  0
 34 70  1  0
 35 71  1  0
 35 72  1  0
 36 73  1  0
 37 74  1  0
 38 75  1  0
 38 76  1  0
 39 77  1  0
 39 78  1  0
M  END


  Mrv1652303102016462D          

 41 44  0  0  1  0            999 V2000
   15.5617  -16.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8427  -15.2370    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0177  -15.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6052  -14.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0177  -13.8081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8427  -13.8081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2552  -13.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8427  -12.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0177  -12.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6052  -11.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0177  -10.9502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7802  -11.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3677  -10.9502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3677  -12.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5427  -12.3791    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1302  -11.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3052  -11.6646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8927  -10.9502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3052  -10.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1302  -10.2357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8927   -9.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0677   -9.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6551   -8.8068    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8301   -8.8068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0677   -8.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8927   -8.0923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6551   -7.3778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8927  -12.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0677  -12.3791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3052  -13.0936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1302  -13.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5427  -13.8081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1302  -14.5225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3677  -13.8081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7802  -13.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6052  -13.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2552  -14.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0622  -14.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1484  -15.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3947  -15.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2232  -16.6571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2 37  1  0  0  0  0
  2 40  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
  5 36  1  0  0  0  0
  6  7  1  0  0  0  0
  6 37  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 36  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 35 36  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0012780

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@]12CCC3C(CCC4=C3C=C(SC[C@@H](NC(=O)CC[C@@H](N)C(O)=O)C(=O)NCC(O)=O)C(O)=C4O)C1CCC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H37N3O9S/c1-28-9-8-13-14(17(28)4-6-21(28)32)2-3-15-16(13)10-20(25(37)24(15)36)41-12-19(26(38)30-11-23(34)35)31-22(33)7-5-18(29)27(39)40/h10,13-14,17-19,36-37H,2-9,11-12,29H2,1H3,(H,30,38)(H,31,33)(H,34,35)(H,39,40)/t13?,14?,17?,18-,19-,28+/m1/s1

> <INCHI_KEY>
UKCFCQKNUGHMIT-GEAYSQNSSA-N

> <FORMULA>
C28H37N3O9S

> <MOLECULAR_WEIGHT>
591.673

> <EXACT_MASS>
591.225050487

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
62.05870252918048

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-4-{[(1S)-1-[(carboxymethyl)carbamoyl]-2-{[(15S)-5,6-dihydroxy-15-methyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-4-yl]sulfanyl}ethyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-0.86

> <JCHEM_LOGP>
-1.17385505521978

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.313448374342548

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7319797068032097

> <JCHEM_PKA_STRONGEST_BASIC>
9.119352440040876

> <JCHEM_POLAR_SURFACE_AREA>
216.34999999999997

> <JCHEM_REFRACTIVITY>
148.69639999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-amino-4-{[(1S)-1-(carboxymethylcarbamoyl)-2-{[(15S)-5,6-dihydroxy-15-methyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-4-yl]sulfanyl}ethyl]carbamoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0012780
     RDKit          3D
4-Hydroxyestrone-2-S-glutathione
 78 81  0  0  0  0  0  0  0  0999 V2000
   -6.1244    3.2923   -0.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1164    2.0462    0.1368 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0285    2.1441    1.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6427    1.8174    0.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6877    0.4942   -0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6001   -0.3725    0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3328    0.1662    0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2449   -0.5470    0.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3521    0.2680    0.5335 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689    0.2252   -1.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0166   -0.2835   -1.5817 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0494    0.5600   -1.0468 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0474    0.2925   -0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1928   -0.7331    0.5697 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1045    1.4024    0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9890    1.0330    1.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2267    1.8904    1.1944 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8984    1.5466   -0.0738 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0345    3.3247    1.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6568    4.0780    2.1413 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3804    4.0046    0.0288 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1025   -1.7347   -1.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2892   -2.2281   -0.4578 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1936   -2.5257   -1.6653 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2959   -3.9115   -1.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3386   -4.2020    0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0984   -3.3186    0.9756 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6461   -5.4567    0.5911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4504   -1.7883    1.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5951   -2.5343    1.8102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7563   -2.3220    1.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8443   -3.6073    1.8523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8423   -1.6439    0.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1885   -2.2383    0.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9764   -1.5497   -0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0908   -0.1163    0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9752    0.7787   -0.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3701    0.3059   -0.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9374    0.5052    0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4023    1.8439    0.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9253    2.6986    1.5567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6113    4.0804   -0.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6950    3.0753   -1.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1152    3.6324   -0.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2711    1.6519    2.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9763    3.2434    1.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2400    2.6178    0.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9778    1.7020    1.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5923    0.6490   -1.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1779    1.1782   -0.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8667   -0.3799   -1.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5390    1.2711   -1.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1495   -0.3214   -2.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0829    1.5881   -1.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4839    2.3229    0.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5715    1.4855   -0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2739   -0.0078    1.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4566    1.2195    2.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8568    1.5399    2.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8126    0.5300   -0.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4577    2.0818   -0.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6821    3.9477   -0.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9354   -2.0325   -2.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2620   -4.2643   -1.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4410   -4.4637   -1.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9363   -5.9472    1.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5408   -2.2890    1.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6724   -4.1428    1.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0922   -3.3024    0.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7092   -2.1877    1.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2800   -1.5845   -1.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9040   -2.0732   -0.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3514   -0.0826    1.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4355    1.0689   -1.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8925    1.0996   -1.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4775   -0.7022   -1.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4833   -0.2691    1.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0342    0.4602    0.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  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  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
 11 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
  8 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 37  2  1  0
 40  2  1  0
 36  5  1  0
 33  6  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  3 45  1  0
  3 46  1  0
  4 47  1  0
  4 48  1  0
  5 49  1  0
  7 50  1  0
 10 51  1  0
 10 52  1  0
 11 53  1  6
 12 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  1
 18 60  1  0
 18 61  1  0
 21 62  1  0
 24 63  1  0
 25 64  1  0
 25 65  1  0
 28 66  1  0
 30 67  1  0
 32 68  1  0
 34 69  1  0
 34 70  1  0
 35 71  1  0
 35 72  1  0
 36 73  1  0
 37 74  1  0
 38 75  1  0
 38 76  1  0
 39 77  1  0
 39 78  1  0
M  END

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  C   UNK     0      29.049 -29.890   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      29.573 -28.442   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      28.033 -28.442   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      27.263 -27.109   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      28.033 -25.775   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      29.573 -25.775   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      30.343 -24.441   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      29.573 -23.108   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      28.033 -23.108   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      27.263 -21.774   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      28.033 -20.440   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      25.723 -21.774   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      24.953 -20.440   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      24.953 -23.108   0.000  0.00  0.00           C+0
HETATM   15  S   UNK     0      23.413 -23.108   0.000  0.00  0.00           S+0
HETATM   16  C   UNK     0      22.643 -21.774   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.103 -21.774   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      20.333 -20.440   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      21.103 -19.107   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      22.643 -19.107   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      20.333 -17.773   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.793 -17.773   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.023 -16.439   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      16.483 -16.439   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      18.793 -15.106   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      20.333 -15.106   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      18.023 -13.772   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      20.333 -23.108   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      18.793 -23.108   0.000  0.00  0.00           O+0
HETATM   30  N   UNK     0      21.103 -24.441   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      22.643 -24.441   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      23.413 -25.775   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      22.643 -27.109   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      24.953 -25.775   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      25.723 -24.441   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      27.263 -24.441   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      30.343 -27.109   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      31.849 -27.429   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      32.010 -28.960   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      30.603 -29.587   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      30.283 -31.093   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   37   40                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   36                                                  
CONECT    6    5    7   37                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   36                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   35                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   28                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   17   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   14   36                                                       
CONECT   36    5    9   35                                                  
CONECT   37    2    6   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40    2   39   41                                                  
CONECT   41   40                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END

COMPND    HMDB0012780
HETATM    1  C1  UNL     1      -6.124   3.292  -0.684  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.116   2.046   0.137  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.029   2.144   1.157  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.643   1.817   0.662  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.688   0.494  -0.095  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.600  -0.373   0.359  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.333   0.166   0.318  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.245  -0.547   0.786  1.00  0.00           C  
HETATM    9  S1  UNL     1       1.352   0.268   0.533  1.00  0.00           S  
HETATM   10  C9  UNL     1       1.669   0.225  -1.257  1.00  0.00           C  
HETATM   11  C10 UNL     1       3.017  -0.284  -1.582  1.00  0.00           C  
HETATM   12  N1  UNL     1       4.049   0.560  -1.047  1.00  0.00           N  
HETATM   13  C11 UNL     1       5.047   0.292  -0.109  1.00  0.00           C  
HETATM   14  O1  UNL     1       5.193  -0.733   0.570  1.00  0.00           O  
HETATM   15  C12 UNL     1       6.104   1.402   0.071  1.00  0.00           C  
HETATM   16  C13 UNL     1       6.989   1.033   1.205  1.00  0.00           C  
HETATM   17  C14 UNL     1       8.227   1.890   1.194  1.00  0.00           C  
HETATM   18  N2  UNL     1       8.898   1.547  -0.074  1.00  0.00           N  
HETATM   19  C15 UNL     1       8.035   3.325   1.288  1.00  0.00           C  
HETATM   20  O2  UNL     1       7.657   4.078   2.141  1.00  0.00           O  
HETATM   21  O3  UNL     1       8.380   4.005   0.029  1.00  0.00           O  
HETATM   22  C16 UNL     1       3.103  -1.735  -1.174  1.00  0.00           C  
HETATM   23  O4  UNL     1       2.289  -2.228  -0.458  1.00  0.00           O  
HETATM   24  N3  UNL     1       4.194  -2.526  -1.665  1.00  0.00           N  
HETATM   25  C17 UNL     1       4.296  -3.912  -1.367  1.00  0.00           C  
HETATM   26  C18 UNL     1       4.339  -4.202   0.067  1.00  0.00           C  
HETATM   27  O5  UNL     1       4.098  -3.319   0.976  1.00  0.00           O  
HETATM   28  O6  UNL     1       4.646  -5.457   0.591  1.00  0.00           O  
HETATM   29  C19 UNL     1      -0.450  -1.788   1.296  1.00  0.00           C  
HETATM   30  O7  UNL     1       0.595  -2.534   1.810  1.00  0.00           O  
HETATM   31  C20 UNL     1      -1.756  -2.322   1.319  1.00  0.00           C  
HETATM   32  O8  UNL     1      -1.844  -3.607   1.852  1.00  0.00           O  
HETATM   33  C21 UNL     1      -2.842  -1.644   0.858  1.00  0.00           C  
HETATM   34  C22 UNL     1      -4.188  -2.238   0.782  1.00  0.00           C  
HETATM   35  C23 UNL     1      -4.976  -1.550  -0.342  1.00  0.00           C  
HETATM   36  C24 UNL     1      -5.091  -0.116   0.075  1.00  0.00           C  
HETATM   37  C25 UNL     1      -5.975   0.779  -0.726  1.00  0.00           C  
HETATM   38  C26 UNL     1      -7.370   0.306  -0.915  1.00  0.00           C  
HETATM   39  C27 UNL     1      -7.937   0.505   0.494  1.00  0.00           C  
HETATM   40  C28 UNL     1      -7.402   1.844   0.820  1.00  0.00           C  
HETATM   41  O9  UNL     1      -7.925   2.699   1.557  1.00  0.00           O  
HETATM   42  H1  UNL     1      -6.611   4.080  -0.069  1.00  0.00           H  
HETATM   43  H2  UNL     1      -6.695   3.075  -1.601  1.00  0.00           H  
HETATM   44  H3  UNL     1      -5.115   3.632  -0.913  1.00  0.00           H  
HETATM   45  H4  UNL     1      -5.271   1.652   2.133  1.00  0.00           H  
HETATM   46  H5  UNL     1      -4.976   3.243   1.432  1.00  0.00           H  
HETATM   47  H6  UNL     1      -3.240   2.618   0.020  1.00  0.00           H  
HETATM   48  H7  UNL     1      -2.978   1.702   1.550  1.00  0.00           H  
HETATM   49  H8  UNL     1      -3.592   0.649  -1.189  1.00  0.00           H  
HETATM   50  H9  UNL     1      -1.178   1.178  -0.089  1.00  0.00           H  
HETATM   51  H10 UNL     1       0.867  -0.380  -1.792  1.00  0.00           H  
HETATM   52  H11 UNL     1       1.539   1.271  -1.680  1.00  0.00           H  
HETATM   53  H12 UNL     1       3.150  -0.321  -2.733  1.00  0.00           H  
HETATM   54  H13 UNL     1       4.083   1.588  -1.437  1.00  0.00           H  
HETATM   55  H14 UNL     1       5.484   2.323   0.241  1.00  0.00           H  
HETATM   56  H15 UNL     1       6.571   1.485  -0.905  1.00  0.00           H  
HETATM   57  H16 UNL     1       7.274  -0.008   1.135  1.00  0.00           H  
HETATM   58  H17 UNL     1       6.457   1.219   2.184  1.00  0.00           H  
HETATM   59  H18 UNL     1       8.857   1.540   2.032  1.00  0.00           H  
HETATM   60  H19 UNL     1       8.813   0.530  -0.218  1.00  0.00           H  
HETATM   61  H20 UNL     1       8.458   2.082  -0.834  1.00  0.00           H  
HETATM   62  H21 UNL     1       7.682   3.948  -0.694  1.00  0.00           H  
HETATM   63  H22 UNL     1       4.935  -2.033  -2.254  1.00  0.00           H  
HETATM   64  H23 UNL     1       5.262  -4.264  -1.832  1.00  0.00           H  
HETATM   65  H24 UNL     1       3.441  -4.464  -1.868  1.00  0.00           H  
HETATM   66  H25 UNL     1       3.936  -5.947   1.158  1.00  0.00           H  
HETATM   67  H26 UNL     1       1.541  -2.289   1.925  1.00  0.00           H  
HETATM   68  H27 UNL     1      -2.672  -4.143   1.960  1.00  0.00           H  
HETATM   69  H28 UNL     1      -4.092  -3.302   0.498  1.00  0.00           H  
HETATM   70  H29 UNL     1      -4.709  -2.188   1.728  1.00  0.00           H  
HETATM   71  H30 UNL     1      -4.280  -1.585  -1.227  1.00  0.00           H  
HETATM   72  H31 UNL     1      -5.904  -2.073  -0.531  1.00  0.00           H  
HETATM   73  H32 UNL     1      -5.351  -0.083   1.179  1.00  0.00           H  
HETATM   74  H33 UNL     1      -5.436   1.069  -1.651  1.00  0.00           H  
HETATM   75  H34 UNL     1      -7.892   1.100  -1.531  1.00  0.00           H  
HETATM   76  H35 UNL     1      -7.478  -0.702  -1.297  1.00  0.00           H  
HETATM   77  H36 UNL     1      -7.483  -0.269   1.154  1.00  0.00           H  
HETATM   78  H37 UNL     1      -9.034   0.460   0.425  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3   37   40
CONECT    3    4   45   46
CONECT    4    5   47   48
CONECT    5    6   36   49
CONECT    6    7    7   33
CONECT    7    8   50
CONECT    8    9   29   29
CONECT    9   10
CONECT   10   11   51   52
CONECT   11   12   22   53
CONECT   12   13   54
CONECT   13   14   14   15
CONECT   15   16   55   56
CONECT   16   17   57   58
CONECT   17   18   19   59
CONECT   18   60   61
CONECT   19   20   20   21
CONECT   21   62
CONECT   22   23   23   24
CONECT   24   25   63
CONECT   25   26   64   65
CONECT   26   27   27   28
CONECT   28   66
CONECT   29   30   31
CONECT   30   67
CONECT   31   32   33   33
CONECT   32   68
CONECT   33   34
CONECT   34   35   69   70
CONECT   35   36   71   72
CONECT   36   37   73
CONECT   37   38   74
CONECT   38   39   75   76
CONECT   39   40   77   78
CONECT   40   41   41
END

HMDB0012780
     RDKit          3D
4-Hydroxyestrone-2-S-glutathione
 78 81  0  0  0  0  0  0  0  0999 V2000
   -6.1244    3.2923   -0.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1164    2.0462    0.1368 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0285    2.1441    1.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6427    1.8174    0.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6877    0.4942   -0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6001   -0.3725    0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3328    0.1662    0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2449   -0.5470    0.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3521    0.2680    0.5335 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689    0.2252   -1.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0166   -0.2835   -1.5817 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0494    0.5600   -1.0468 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0474    0.2925   -0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1928   -0.7331    0.5697 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1045    1.4024    0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9890    1.0330    1.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2267    1.8904    1.1944 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8984    1.5466   -0.0738 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0345    3.3247    1.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6568    4.0780    2.1413 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3804    4.0046    0.0288 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1025   -1.7347   -1.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2892   -2.2281   -0.4578 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1936   -2.5257   -1.6653 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2959   -3.9115   -1.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3386   -4.2020    0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0984   -3.3186    0.9756 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6461   -5.4567    0.5911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4504   -1.7883    1.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5951   -2.5343    1.8102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7563   -2.3220    1.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8443   -3.6073    1.8523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8423   -1.6439    0.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1885   -2.2383    0.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9764   -1.5497   -0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0908   -0.1163    0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9752    0.7787   -0.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3701    0.3059   -0.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9374    0.5052    0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4023    1.8439    0.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9253    2.6986    1.5567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6113    4.0804   -0.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6950    3.0753   -1.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1152    3.6324   -0.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2711    1.6519    2.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9763    3.2434    1.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2400    2.6178    0.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9778    1.7020    1.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5923    0.6490   -1.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1779    1.1782   -0.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8667   -0.3799   -1.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5390    1.2711   -1.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1495   -0.3214   -2.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0829    1.5881   -1.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4839    2.3229    0.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5715    1.4855   -0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2739   -0.0078    1.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4566    1.2195    2.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8568    1.5399    2.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8126    0.5300   -0.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4577    2.0818   -0.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6821    3.9477   -0.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9354   -2.0325   -2.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2620   -4.2643   -1.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4410   -4.4637   -1.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9363   -5.9472    1.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5408   -2.2890    1.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6724   -4.1428    1.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0922   -3.3024    0.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7092   -2.1877    1.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2800   -1.5845   -1.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9040   -2.0732   -0.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3514   -0.0826    1.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4355    1.0689   -1.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8925    1.0996   -1.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4775   -0.7022   -1.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4833   -0.2691    1.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0342    0.4602    0.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  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  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
 11 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
  8 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 37  2  1  0
 40  2  1  0
 36  5  1  0
 33  6  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  3 45  1  0
  3 46  1  0
  4 47  1  0
  4 48  1  0
  5 49  1  0
  7 50  1  0
 10 51  1  0
 10 52  1  0
 11 53  1  6
 12 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  1
 18 60  1  0
 18 61  1  0
 21 62  1  0
 24 63  1  0
 25 64  1  0
 25 65  1  0
 28 66  1  0
 30 67  1  0
 32 68  1  0
 34 69  1  0
 34 70  1  0
 35 71  1  0
 35 72  1  0
 36 73  1  0
 37 74  1  0
 38 75  1  0
 38 76  1  0
 39 77  1  0
 39 78  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3,4-Dihydroxy-1,3,5[10]-estratriene-17-one-2-S-glutathione	HMDB
(2R)-2-Amino-4-{[(1S)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(15S)-5,6-dihydroxy-15-methyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-4-yl]sulfanyl}ethyl]-C-hydroxycarbonimidoyl}butanoate	Generator
(2R)-2-Amino-4-{[(1S)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(15S)-5,6-dihydroxy-15-methyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-4-yl]sulphanyl}ethyl]-C-hydroxycarbonimidoyl}butanoate	Generator
(2R)-2-Amino-4-{[(1S)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(15S)-5,6-dihydroxy-15-methyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-4-yl]sulphanyl}ethyl]-C-hydroxycarbonimidoyl}butanoic acid	Generator

Chemical Formula

C₂₈H₃₇N₃O₉S

Average Molecular Weight

591.673

Monoisotopic Molecular Weight

591.225050487

IUPAC Name

(2R)-2-amino-4-{[(1S)-1-[(carboxymethyl)carbamoyl]-2-{[(15S)-5,6-dihydroxy-15-methyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-4-yl]sulfanyl}ethyl]carbamoyl}butanoic acid

Traditional Name

(2R)-2-amino-4-{[(1S)-1-(carboxymethylcarbamoyl)-2-{[(15S)-5,6-dihydroxy-15-methyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-4-yl]sulfanyl}ethyl]carbamoyl}butanoic acid

CAS Registry Number

Not Available

SMILES

C[C@]12CCC3C(CCC4=C3C=C(SC[C@@H](NC(=O)CC[C@@H](N)C(O)=O)C(=O)NCC(O)=O)C(O)=C4O)C1CCC2=O

InChI Identifier

InChI=1S/C28H37N3O9S/c1-28-9-8-13-14(17(28)4-6-21(28)32)2-3-15-16(13)10-20(25(37)24(15)36)41-12-19(26(38)30-11-23(34)35)31-22(33)7-5-18(29)27(39)40/h10,13-14,17-19,36-37H,2-9,11-12,29H2,1H3,(H,30,38)(H,31,33)(H,34,35)(H,39,40)/t13?,14?,17?,18-,19-,28+/m1/s1

InChI Key

UKCFCQKNUGHMIT-GEAYSQNSSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-hydroxyacyl coas. These are organic compounds containing a 3-hydroxyl acylated coenzyme A derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

3-hydroxyacyl CoAs

Alternative Parents

Substituents

Coenzyme a or derivatives
Purine ribonucleoside 3',5'-bisphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside diphosphate
Ribonucleoside 3'-phosphate
Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Organic pyrophosphate
Pentose monosaccharide
Purine
Imidazopyrimidine
Monoalkyl phosphate
Aminopyrimidine
Alkyl phosphate
Imidolactam
Organic phosphoric acid derivative
N-substituted imidazole
Monosaccharide
Pyrimidine
Phosphoric acid ester
Oxolane
Heteroaromatic compound
Azole
Imidazole
Carbothioic s-ester
Amino acid or derivatives
Thiocarboxylic acid ester
Secondary alcohol
Sulfenyl compound
Thiocarboxylic acid or derivatives
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organoheterocyclic compound
Azacycle
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Oxacycle
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Carbonyl group
Primary amine
Alcohol
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Amine
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.042 g/L	ALOGPS
logP	-0.86	ALOGPS
logP	-1.2	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	1.73	ChemAxon
pKa (Strongest Basic)	9.12	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	216.35 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	148.7 m³·mol⁻¹	ChemAxon
Polarizability	62.06 Å³	ChemAxon
Number of Rings	4	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]+	230.331	31661259
DarkChem	[M-H]-	218.188	31661259
DeepCCS	[M-2H]-	262.577	30932474
DeepCCS	[M+Na]+	237.101	30932474
AllCCS	[M+H]+	227.9	32859911
AllCCS	[M+H-H2O]+	227.1	32859911
AllCCS	[M+NH4]+	228.7	32859911
AllCCS	[M+Na]+	228.9	32859911
AllCCS	[M-H]-	216.9	32859911
AllCCS	[M+Na-2H]-	219.3	32859911
AllCCS	[M+HCOO]-	222.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	2.46 minutes	32390414
Predicted by Siyang on May 30, 2022	11.6304 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.88 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	262.6 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1632.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	162.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	155.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	156.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	147.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	365.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	455.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	703.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	793.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	403.7 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	1153.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	244.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	315.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	356.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	410.0 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	351.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Hydroxyestrone-2-S-glutathione	C[C@]12CCC3C(CCC4=C3C=C(SC[C@@H](NC(=O)CC[C@@H](N)C(O)=O)C(=O)NCC(O)=O)C(O)=C4O)C1CCC2=O	5675.5	Standard polar	33892256
4-Hydroxyestrone-2-S-glutathione	C[C@]12CCC3C(CCC4=C3C=C(SC[C@@H](NC(=O)CC[C@@H](N)C(O)=O)C(=O)NCC(O)=O)C(O)=C4O)C1CCC2=O	4272.6	Standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione	C[C@]12CCC3C(CCC4=C3C=C(SC[C@@H](NC(=O)CC[C@@H](N)C(O)=O)C(=O)NCC(O)=O)C(O)=C4O)C1CCC2=O	5582.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Hydroxyestrone-2-S-glutathione,1TMS,isomer #1	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O)=C(O)C(O)=C4CCC3C1CCC2=O	5215.8	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,1TMS,isomer #2	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C)=C(O)C(O)=C4CCC3C1CCC2=O	5266.1	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,1TMS,isomer #3	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O)=C(O[Si](C)(C)C)C(O)=C4CCC3C1CCC2=O	5253.5	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,1TMS,isomer #4	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O)=C(O)C(O[Si](C)(C)C)=C4CCC3C1CCC2=O	5308.3	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,1TMS,isomer #5	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O)=C(O)C(O)=C4CCC3C1CC=C2O[Si](C)(C)C	5226.2	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,1TMS,isomer #6	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)NCC(=O)O)=C(O)C(O)=C4CCC3C1CCC2=O	5344.1	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,1TMS,isomer #7	C[C@]12CCC3C4=CC(SC[C@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C)=C(O)C(O)=C4CCC3C1CCC2=O	5276.0	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,1TMS,isomer #8	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C)=C(O)C(O)=C4CCC3C1CCC2=O	5226.6	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,2TMS,isomer #1	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)=C(O)C(O)=C4CCC3C1CCC2=O	5096.0	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,2TMS,isomer #10	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C)=C(O)C(O)=C4CCC3C1CC=C2O[Si](C)(C)C	5017.2	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,2TMS,isomer #11	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C)=C(O)C(O)=C4CCC3C1CCC2=O	5229.4	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,2TMS,isomer #12	C[C@]12CCC3C4=CC(SC[C@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C)=C(O)C(O)=C4CCC3C1CCC2=O	5118.7	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,2TMS,isomer #13	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)=C(O)C(O)=C4CCC3C1CCC2=O	5106.9	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,2TMS,isomer #14	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4CCC3C1CCC2=O	5185.3	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,2TMS,isomer #15	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O)=C(O[Si](C)(C)C)C(O)=C4CCC3C1CC=C2O[Si](C)(C)C	5044.0	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,2TMS,isomer #16	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)NCC(=O)O)=C(O[Si](C)(C)C)C(O)=C4CCC3C1CCC2=O	5214.7	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,2TMS,isomer #17	C[C@]12CCC3C4=CC(SC[C@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C4CCC3C1CCC2=O	5114.5	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,2TMS,isomer #18	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C4CCC3C1CCC2=O	5080.3	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,2TMS,isomer #19	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O)=C(O)C(O[Si](C)(C)C)=C4CCC3C1CC=C2O[Si](C)(C)C	5067.9	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,2TMS,isomer #2	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O)=C(O[Si](C)(C)C)C(O)=C4CCC3C1CCC2=O	5077.6	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,2TMS,isomer #20	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)NCC(=O)O)=C(O)C(O[Si](C)(C)C)=C4CCC3C1CCC2=O	5275.6	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,2TMS,isomer #21	C[C@]12CCC3C4=CC(SC[C@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4CCC3C1CCC2=O	5163.9	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,2TMS,isomer #22	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4CCC3C1CCC2=O	5139.9	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,2TMS,isomer #23	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)NCC(=O)O)=C(O)C(O)=C4CCC3C1CC=C2O[Si](C)(C)C	5163.5	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,2TMS,isomer #24	C[C@]12CCC3C4=CC(SC[C@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C)=C(O)C(O)=C4CCC3C1CC=C2O[Si](C)(C)C	5029.7	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,2TMS,isomer #25	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C)=C(O)C(O)=C4CCC3C1CC=C2O[Si](C)(C)C	5029.6	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,2TMS,isomer #26	C[C@]12CCC3C4=CC(SC[C@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)=C(O)C(O)=C4CCC3C1CCC2=O	5221.9	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,2TMS,isomer #27	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O)=C(O)C(O)=C4CCC3C1CCC2=O	5397.2	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,2TMS,isomer #28	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C)=C(O)C(O)=C4CCC3C1CCC2=O	5189.2	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,2TMS,isomer #29	C[C@]12CCC3C4=CC(SC[C@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C)=C(O)C(O)=C4CCC3C1CCC2=O	5106.5	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,2TMS,isomer #3	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O)=C(O)C(O[Si](C)(C)C)=C4CCC3C1CCC2=O	5158.4	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,2TMS,isomer #4	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O)=C(O)C(O)=C4CCC3C1CC=C2O[Si](C)(C)C	4999.8	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,2TMS,isomer #5	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O)=C(O)C(O)=C4CCC3C1CCC2=O	5214.1	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,2TMS,isomer #6	C[C@]12CCC3C4=CC(SC[C@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=C(O)C(O)=C4CCC3C1CCC2=O	5082.1	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,2TMS,isomer #7	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)=C(O)C(O)=C4CCC3C1CCC2=O	5059.3	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,2TMS,isomer #8	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C4CCC3C1CCC2=O	5114.6	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,2TMS,isomer #9	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4CCC3C1CCC2=O	5183.1	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,3TMS,isomer #1	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C4CCC3C1CCC2=O	4983.4	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,3TMS,isomer #10	C[C@]12CCC3C4=CC(SC[C@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C4CCC3C1CCC2=O	4954.8	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,3TMS,isomer #11	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C4CCC3C1CCC2=O	4934.6	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,3TMS,isomer #12	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O)=C(O)C(O[Si](C)(C)C)=C4CCC3C1CC=C2O[Si](C)(C)C	4896.2	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,3TMS,isomer #13	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O)=C(O)C(O[Si](C)(C)C)=C4CCC3C1CCC2=O	5147.1	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,3TMS,isomer #14	C[C@]12CCC3C4=CC(SC[C@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4CCC3C1CCC2=O	5014.7	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,3TMS,isomer #15	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4CCC3C1CCC2=O	4993.7	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,3TMS,isomer #16	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O)=C(O)C(O)=C4CCC3C1CC=C2O[Si](C)(C)C	4975.0	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,3TMS,isomer #17	C[C@]12CCC3C4=CC(SC[C@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=C(O)C(O)=C4CCC3C1CC=C2O[Si](C)(C)C	4863.6	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,3TMS,isomer #18	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)=C(O)C(O)=C4CCC3C1CC=C2O[Si](C)(C)C	4863.8	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,3TMS,isomer #19	C[C@]12CCC3C4=CC(SC[C@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=C(O)C(O)=C4CCC3C1CCC2=O	5083.5	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,3TMS,isomer #2	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4CCC3C1CCC2=O	5045.9	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,3TMS,isomer #20	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O)=C(O)C(O)=C4CCC3C1CCC2=O	5271.7	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,3TMS,isomer #21	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)=C(O)C(O)=C4CCC3C1CCC2=O	5065.2	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,3TMS,isomer #22	C[C@]12CCC3C4=CC(SC[C@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=C(O)C(O)=C4CCC3C1CCC2=O	4972.0	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,3TMS,isomer #23	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4CCC3C1CCC2=O	5076.1	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,3TMS,isomer #24	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C4CCC3C1CC=C2O[Si](C)(C)C	4885.2	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,3TMS,isomer #25	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C4CCC3C1CCC2=O	5092.9	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,3TMS,isomer #26	C[C@]12CCC3C4=CC(SC[C@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C4CCC3C1CCC2=O	5000.1	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,3TMS,isomer #27	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C4CCC3C1CCC2=O	4979.7	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,3TMS,isomer #28	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4CCC3C1CC=C2O[Si](C)(C)C	4918.7	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,3TMS,isomer #29	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4CCC3C1CCC2=O	5164.5	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,3TMS,isomer #3	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)=C(O)C(O)=C4CCC3C1CC=C2O[Si](C)(C)C	4849.4	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,3TMS,isomer #30	C[C@]12CCC3C4=CC(SC[C@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4CCC3C1CCC2=O	5044.5	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,3TMS,isomer #31	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4CCC3C1CCC2=O	5027.3	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,3TMS,isomer #32	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C)=C(O)C(O)=C4CCC3C1CC=C2O[Si](C)(C)C	4990.7	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,3TMS,isomer #33	C[C@]12CCC3C4=CC(SC[C@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C)=C(O)C(O)=C4CCC3C1CC=C2O[Si](C)(C)C	4893.3	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,3TMS,isomer #34	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)=C(O)C(O)=C4CCC3C1CC=C2O[Si](C)(C)C	4898.4	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,3TMS,isomer #35	C[C@]12CCC3C4=CC(SC[C@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)=C(O)C(O)=C4CCC3C1CCC2=O	5102.3	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,3TMS,isomer #36	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)=C(O)C(O)=C4CCC3C1CCC2=O	5260.1	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,3TMS,isomer #37	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)=C(O)C(O)=C4CCC3C1CCC2=O	5091.3	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,3TMS,isomer #38	C[C@]12CCC3C4=CC(SC[C@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C)=C(O)C(O)=C4CCC3C1CCC2=O	5023.7	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,3TMS,isomer #39	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4CCC3C1CC=C2O[Si](C)(C)C	4968.3	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,3TMS,isomer #4	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)=C(O)C(O)=C4CCC3C1CCC2=O	5097.4	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,3TMS,isomer #40	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)NCC(=O)O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4CCC3C1CCC2=O	5184.1	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,3TMS,isomer #41	C[C@]12CCC3C4=CC(SC[C@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4CCC3C1CCC2=O	5079.3	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,3TMS,isomer #42	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4CCC3C1CCC2=O	5049.8	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,3TMS,isomer #43	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)NCC(=O)O)=C(O[Si](C)(C)C)C(O)=C4CCC3C1CC=C2O[Si](C)(C)C	4995.6	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,3TMS,isomer #44	C[C@]12CCC3C4=CC(SC[C@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C4CCC3C1CC=C2O[Si](C)(C)C	4894.1	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,3TMS,isomer #45	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C4CCC3C1CC=C2O[Si](C)(C)C	4884.4	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,3TMS,isomer #46	C[C@]12CCC3C4=CC(SC[C@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C4CCC3C1CCC2=O	5080.0	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,3TMS,isomer #47	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O)=C(O[Si](C)(C)C)C(O)=C4CCC3C1CCC2=O	5264.8	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,3TMS,isomer #48	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C4CCC3C1CCC2=O	5054.0	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,3TMS,isomer #49	C[C@]12CCC3C4=CC(SC[C@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C4CCC3C1CCC2=O	4991.9	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,3TMS,isomer #5	C[C@]12CCC3C4=CC(SC[C@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=C(O)C(O)=C4CCC3C1CCC2=O	4969.2	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,3TMS,isomer #50	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)NCC(=O)O)=C(O)C(O[Si](C)(C)C)=C4CCC3C1CC=C2O[Si](C)(C)C	5022.8	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,3TMS,isomer #51	C[C@]12CCC3C4=CC(SC[C@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4CCC3C1CC=C2O[Si](C)(C)C	4919.5	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,3TMS,isomer #52	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4CCC3C1CC=C2O[Si](C)(C)C	4915.2	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,3TMS,isomer #53	C[C@]12CCC3C4=CC(SC[C@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4CCC3C1CCC2=O	5136.8	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,3TMS,isomer #54	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O)=C(O)C(O[Si](C)(C)C)=C4CCC3C1CCC2=O	5295.6	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,3TMS,isomer #55	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4CCC3C1CCC2=O	5114.5	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,3TMS,isomer #56	C[C@]12CCC3C4=CC(SC[C@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4CCC3C1CCC2=O	5042.3	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,3TMS,isomer #57	C[C@]12CCC3C4=CC(SC[C@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)=C(O)C(O)=C4CCC3C1CC=C2O[Si](C)(C)C	4999.4	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,3TMS,isomer #58	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O)=C(O)C(O)=C4CCC3C1CC=C2O[Si](C)(C)C	5181.3	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,3TMS,isomer #59	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C)=C(O)C(O)=C4CCC3C1CC=C2O[Si](C)(C)C	4990.9	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,3TMS,isomer #6	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)=C(O)C(O)=C4CCC3C1CCC2=O	4963.5	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,3TMS,isomer #60	C[C@]12CCC3C4=CC(SC[C@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C)=C(O)C(O)=C4CCC3C1CC=C2O[Si](C)(C)C	4920.2	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,3TMS,isomer #61	C[C@]12CCC3C4=CC(SC[C@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)=C(O)C(O)=C4CCC3C1CCC2=O	5082.2	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,3TMS,isomer #62	C[C@]12CCC3C4=CC(SC[C@H](C(=O)NCC(=O)O)N(C(=O)CC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C(O)C(O)=C4CCC3C1CCC2=O	5248.6	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,3TMS,isomer #63	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)=C(O)C(O)=C4CCC3C1CCC2=O	5222.4	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,3TMS,isomer #7	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4CCC3C1CCC2=O	5058.1	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,3TMS,isomer #8	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O)=C(O[Si](C)(C)C)C(O)=C4CCC3C1CC=C2O[Si](C)(C)C	4861.6	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,3TMS,isomer #9	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O)=C(O[Si](C)(C)C)C(O)=C4CCC3C1CCC2=O	5066.2	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,4TMS,isomer #1	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4CCC3C1CCC2=O	4985.1	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,4TMS,isomer #10	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)=C(O)C(O)=C4CCC3C1CC=C2O[Si](C)(C)C	4875.5	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,4TMS,isomer #11	C[C@]12CCC3C4=CC(SC[C@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=C(O)C(O)=C4CCC3C1CC=C2O[Si](C)(C)C	4774.7	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,4TMS,isomer #12	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)=C(O)C(O)=C4CCC3C1CC=C2O[Si](C)(C)C	4771.9	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,4TMS,isomer #13	C[C@]12CCC3C4=CC(SC[C@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=C(O)C(O)=C4CCC3C1CCC2=O	4999.5	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,4TMS,isomer #14	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)=C(O)C(O)=C4CCC3C1CCC2=O	5167.2	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,4TMS,isomer #15	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)=C(O)C(O)=C4CCC3C1CCC2=O	4993.2	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,4TMS,isomer #16	C[C@]12CCC3C4=CC(SC[C@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=C(O)C(O)=C4CCC3C1CCC2=O	4919.4	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,4TMS,isomer #17	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4CCC3C1CC=C2O[Si](C)(C)C	4851.1	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,4TMS,isomer #18	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4CCC3C1CCC2=O	5083.6	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,4TMS,isomer #19	C[C@]12CCC3C4=CC(SC[C@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4CCC3C1CCC2=O	4973.1	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,4TMS,isomer #2	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C4CCC3C1CC=C2O[Si](C)(C)C	4792.2	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,4TMS,isomer #20	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4CCC3C1CCC2=O	4942.6	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,4TMS,isomer #21	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O)=C(O[Si](C)(C)C)C(O)=C4CCC3C1CC=C2O[Si](C)(C)C	4875.4	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,4TMS,isomer #22	C[C@]12CCC3C4=CC(SC[C@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C4CCC3C1CC=C2O[Si](C)(C)C	4781.3	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,4TMS,isomer #23	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C4CCC3C1CC=C2O[Si](C)(C)C	4776.2	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,4TMS,isomer #24	C[C@]12CCC3C4=CC(SC[C@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C4CCC3C1CCC2=O	4981.2	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,4TMS,isomer #25	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O)=C(O[Si](C)(C)C)C(O)=C4CCC3C1CCC2=O	5172.0	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,4TMS,isomer #26	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C4CCC3C1CCC2=O	4961.7	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,4TMS,isomer #27	C[C@]12CCC3C4=CC(SC[C@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C4CCC3C1CCC2=O	4894.5	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,4TMS,isomer #28	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O)=C(O)C(O[Si](C)(C)C)=C4CCC3C1CC=C2O[Si](C)(C)C	4911.2	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,4TMS,isomer #29	C[C@]12CCC3C4=CC(SC[C@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4CCC3C1CC=C2O[Si](C)(C)C	4810.1	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,4TMS,isomer #3	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C4CCC3C1CCC2=O	4997.2	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,4TMS,isomer #30	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4CCC3C1CC=C2O[Si](C)(C)C	4806.6	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,4TMS,isomer #31	C[C@]12CCC3C4=CC(SC[C@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4CCC3C1CCC2=O	5032.4	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,4TMS,isomer #32	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O)=C(O)C(O[Si](C)(C)C)=C4CCC3C1CCC2=O	5217.1	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,4TMS,isomer #33	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4CCC3C1CCC2=O	5009.3	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,4TMS,isomer #34	C[C@]12CCC3C4=CC(SC[C@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4CCC3C1CCC2=O	4928.9	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,4TMS,isomer #35	C[C@]12CCC3C4=CC(SC[C@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=C(O)C(O)=C4CCC3C1CC=C2O[Si](C)(C)C	4883.8	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,4TMS,isomer #36	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O)=C(O)C(O)=C4CCC3C1CC=C2O[Si](C)(C)C	5065.7	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,4TMS,isomer #37	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)=C(O)C(O)=C4CCC3C1CC=C2O[Si](C)(C)C	4884.0	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,4TMS,isomer #38	C[C@]12CCC3C4=CC(SC[C@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=C(O)C(O)=C4CCC3C1CC=C2O[Si](C)(C)C	4806.4	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,4TMS,isomer #39	C[C@]12CCC3C4=CC(SC[C@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=C(O)C(O)=C4CCC3C1CCC2=O	4987.7	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,4TMS,isomer #4	C[C@]12CCC3C4=CC(SC[C@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C4CCC3C1CCC2=O	4897.2	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,4TMS,isomer #40	C[C@]12CCC3C4=CC(SC[C@H](C(=O)NCC(=O)O)N(C(=O)CC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C(O)C(O)=C4CCC3C1CCC2=O	5203.3	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,4TMS,isomer #41	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)=C(O)C(O)=C4CCC3C1CCC2=O	5159.1	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,4TMS,isomer #42	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4CCC3C1CC=C2O[Si](C)(C)C	4868.8	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,4TMS,isomer #43	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4CCC3C1CCC2=O	5107.8	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,4TMS,isomer #44	C[C@]12CCC3C4=CC(SC[C@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4CCC3C1CCC2=O	5000.6	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,4TMS,isomer #45	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4CCC3C1CCC2=O	4970.1	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,4TMS,isomer #46	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C4CCC3C1CC=C2O[Si](C)(C)C	4895.2	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,4TMS,isomer #47	C[C@]12CCC3C4=CC(SC[C@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C4CCC3C1CC=C2O[Si](C)(C)C	4814.1	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,4TMS,isomer #48	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C4CCC3C1CC=C2O[Si](C)(C)C	4800.5	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,4TMS,isomer #49	C[C@]12CCC3C4=CC(SC[C@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C4CCC3C1CCC2=O	5003.7	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,4TMS,isomer #5	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C4CCC3C1CCC2=O	4894.7	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,4TMS,isomer #50	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C4CCC3C1CCC2=O	5162.7	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,4TMS,isomer #51	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C4CCC3C1CCC2=O	4989.4	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,4TMS,isomer #52	C[C@]12CCC3C4=CC(SC[C@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C4CCC3C1CCC2=O	4950.5	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,4TMS,isomer #53	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4CCC3C1CC=C2O[Si](C)(C)C	4928.6	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,4TMS,isomer #54	C[C@]12CCC3C4=CC(SC[C@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4CCC3C1CC=C2O[Si](C)(C)C	4837.0	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,4TMS,isomer #55	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4CCC3C1CC=C2O[Si](C)(C)C	4826.2	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,4TMS,isomer #56	C[C@]12CCC3C4=CC(SC[C@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4CCC3C1CCC2=O	5048.9	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,4TMS,isomer #57	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4CCC3C1CCC2=O	5202.9	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,4TMS,isomer #58	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4CCC3C1CCC2=O	5035.5	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,4TMS,isomer #59	C[C@]12CCC3C4=CC(SC[C@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4CCC3C1CCC2=O	4978.2	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,4TMS,isomer #6	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4CCC3C1CC=C2O[Si](C)(C)C	4823.3	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,4TMS,isomer #60	C[C@]12CCC3C4=CC(SC[C@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)=C(O)C(O)=C4CCC3C1CC=C2O[Si](C)(C)C	4902.9	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,4TMS,isomer #61	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)=C(O)C(O)=C4CCC3C1CC=C2O[Si](C)(C)C	5056.3	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,4TMS,isomer #62	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)=C(O)C(O)=C4CCC3C1CC=C2O[Si](C)(C)C	4903.0	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,4TMS,isomer #63	C[C@]12CCC3C4=CC(SC[C@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C)=C(O)C(O)=C4CCC3C1CC=C2O[Si](C)(C)C	4852.0	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,4TMS,isomer #64	C[C@]12CCC3C4=CC(SC[C@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)=C(O)C(O)=C4CCC3C1CCC2=O	5025.9	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,4TMS,isomer #65	C[C@]12CCC3C4=CC(SC[C@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C(O)C(O)=C4CCC3C1CCC2=O	5177.9	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,4TMS,isomer #66	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)=C(O)C(O)=C4CCC3C1CCC2=O	5155.5	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,4TMS,isomer #67	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)NCC(=O)O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4CCC3C1CC=C2O[Si](C)(C)C	4975.5	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,4TMS,isomer #68	C[C@]12CCC3C4=CC(SC[C@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4CCC3C1CC=C2O[Si](C)(C)C	4884.2	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,4TMS,isomer #69	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4CCC3C1CC=C2O[Si](C)(C)C	4869.1	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,4TMS,isomer #7	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4CCC3C1CCC2=O	5055.4	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,4TMS,isomer #70	C[C@]12CCC3C4=CC(SC[C@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4CCC3C1CCC2=O	5093.1	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,4TMS,isomer #71	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4CCC3C1CCC2=O	5226.8	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,4TMS,isomer #72	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4CCC3C1CCC2=O	5058.6	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,4TMS,isomer #73	C[C@]12CCC3C4=CC(SC[C@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4CCC3C1CCC2=O	4996.9	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,4TMS,isomer #74	C[C@]12CCC3C4=CC(SC[C@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C4CCC3C1CC=C2O[Si](C)(C)C	4894.5	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,4TMS,isomer #75	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O)=C(O[Si](C)(C)C)C(O)=C4CCC3C1CC=C2O[Si](C)(C)C	5055.7	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,4TMS,isomer #76	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C4CCC3C1CC=C2O[Si](C)(C)C	4893.7	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,4TMS,isomer #77	C[C@]12CCC3C4=CC(SC[C@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C4CCC3C1CC=C2O[Si](C)(C)C	4829.6	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,4TMS,isomer #78	C[C@]12CCC3C4=CC(SC[C@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C4CCC3C1CCC2=O	4987.8	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,4TMS,isomer #79	C[C@]12CCC3C4=CC(SC[C@H](C(=O)NCC(=O)O)N(C(=O)CC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C4CCC3C1CCC2=O	5161.8	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,4TMS,isomer #8	C[C@]12CCC3C4=CC(SC[C@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4CCC3C1CCC2=O	4946.2	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,4TMS,isomer #80	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C4CCC3C1CCC2=O	5129.6	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,4TMS,isomer #81	C[C@]12CCC3C4=CC(SC[C@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4CCC3C1CC=C2O[Si](C)(C)C	4921.5	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,4TMS,isomer #82	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O)=C(O)C(O[Si](C)(C)C)=C4CCC3C1CC=C2O[Si](C)(C)C	5072.1	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,4TMS,isomer #83	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4CCC3C1CC=C2O[Si](C)(C)C	4917.6	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,4TMS,isomer #84	C[C@]12CCC3C4=CC(SC[C@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4CCC3C1CC=C2O[Si](C)(C)C	4852.1	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,4TMS,isomer #85	C[C@]12CCC3C4=CC(SC[C@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4CCC3C1CCC2=O	5023.8	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,4TMS,isomer #86	C[C@]12CCC3C4=CC(SC[C@H](C(=O)NCC(=O)O)N(C(=O)CC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4CCC3C1CCC2=O	5200.0	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,4TMS,isomer #87	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4CCC3C1CCC2=O	5162.3	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,4TMS,isomer #88	C[C@]12CCC3C4=CC(SC[C@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)=C(O)C(O)=C4CCC3C1CC=C2O[Si](C)(C)C	4926.4	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,4TMS,isomer #89	C[C@]12CCC3C4=CC(SC[C@H](C(=O)NCC(=O)O)N(C(=O)CC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C(O)C(O)=C4CCC3C1CC=C2O[Si](C)(C)C	5082.8	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,4TMS,isomer #9	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4CCC3C1CCC2=O	4933.1	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,4TMS,isomer #90	C[C@]12CCC3C4=CC(SC[C@@H](NC(=O)CC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)=C(O)C(O)=C4CCC3C1CC=C2O[Si](C)(C)C	5065.0	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,4TMS,isomer #91	C[C@]12CCC3C4=CC(SC[C@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C(O)C(O)=C4CCC3C1CCC2=O	5155.8	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](N)CCC(=O)N[C@H](CSC1=CC2=C(CCC3C2CC[C@]2(C)C(=O)CCC32)C(O)=C1O)C(=O)NCC(=O)O	5503.1	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)[C@@H](CSC1=CC2=C(CCC3C2CC[C@]2(C)C(=O)CCC32)C(O)=C1O)NC(=O)CC[C@@H](N)C(=O)O	5551.5	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O)C=C2C(=C1O)CCC1C2CC[C@]2(C)C(=O)CCC12	5504.8	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C(O)C(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O)=CC2=C1CCC1C2CC[C@]2(C)C(=O)CCC12	5557.8	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CCC2C3CCC4=C(C=C(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O)C(O)=C4O)C3CC[C@]12C	5476.7	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@H](CCC(=O)N[C@H](CSC1=CC2=C(CCC3C2CC[C@]2(C)C(=O)CCC32)C(O)=C1O)C(=O)NCC(=O)O)C(=O)O	5591.9	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(=O)CC[C@@H](N)C(=O)O)[C@H](CSC1=CC2=C(CCC3C2CC[C@]2(C)C(=O)CCC32)C(O)=C1O)C(=O)NCC(=O)O	5528.5	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,1TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)[C@@H](CSC1=CC2=C(CCC3C2CC[C@]2(C)C(=O)CCC32)C(O)=C1O)NC(=O)CC[C@@H](N)C(=O)O	5509.9	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](N)CCC(=O)N[C@H](CSC1=CC2=C(CCC3C2CC[C@]2(C)C(=O)CCC32)C(O[Si](C)(C)C(C)(C)C)=C1O)C(=O)NCC(=O)O	5625.3	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)[C@@H](CSC1=CC2=C(CCC3C2CC[C@]2(C)C(O[Si](C)(C)C(C)(C)C)=CCC32)C(O)=C1O)NC(=O)CC[C@@H](N)C(=O)O	5542.4	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N[C@H](CCC(=O)N[C@H](CSC1=CC2=C(CCC3C2CC[C@]2(C)C(=O)CCC32)C(O)=C1O)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	5715.3	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)[C@@H](CSC1=CC2=C(CCC3C2CC[C@]2(C)C(=O)CCC32)C(O)=C1O)NC(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C(C)(C)C	5603.9	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)[C@@H](CSC1=CC2=C(CCC3C2CC[C@]2(C)C(=O)CCC32)C(O)=C1O)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C(C)(C)C	5619.2	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=C(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O)C=C2C(=C1O[Si](C)(C)C(C)(C)C)CCC1C2CC[C@]2(C)C(=O)CCC12	5632.7	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CCC2C3CCC4=C(C=C(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O)C(O[Si](C)(C)C(C)(C)C)=C4O)C3CC[C@]12C	5514.3	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N[C@H](CCC(=O)N[C@H](CSC1=CC2=C(CCC3C2CC[C@]2(C)C(=O)CCC32)C(O)=C1O[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O)C(=O)O	5674.7	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=C(SC[C@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C(C)(C)C)C=C2C(=C1O)CCC1C2CC[C@]2(C)C(=O)CCC12	5603.4	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=C(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C=C2C(=C1O)CCC1C2CC[C@]2(C)C(=O)CCC12	5576.4	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CCC2C3CCC4=C(C=C(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O)C(O)=C4O[Si](C)(C)C(C)(C)C)C3CC[C@]12C	5567.6	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H](N)CCC(=O)N[C@H](CSC1=CC2=C(CCC3C2CC[C@]2(C)C(=O)CCC32)C(O)=C1O[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O	5558.1	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)N[C@H](CCC(=O)N[C@H](CSC1=CC2=C(CCC3C2CC[C@]2(C)C(=O)CCC32)C(O[Si](C)(C)C(C)(C)C)=C1O)C(=O)NCC(=O)O)C(=O)O	5740.4	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=C(O)C(SC[C@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C(C)(C)C)=CC2=C1CCC1C2CC[C@]2(C)C(=O)CCC12	5646.0	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,2TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=C(O)C(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)=CC2=C1CCC1C2CC[C@]2(C)C(=O)CCC12	5623.9	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,2TBDMS,isomer #23	CC(C)(C)[Si](C)(C)N[C@H](CCC(=O)N[C@H](CSC1=CC2=C(CCC3C2CC[C@]2(C)C(O[Si](C)(C)C(C)(C)C)=CCC32)C(O)=C1O)C(=O)NCC(=O)O)C(=O)O	5620.5	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,2TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CCC2C3CCC4=C(C=C(SC[C@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C(C)(C)C)C(O)=C4O)C3CC[C@]12C	5525.5	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,2TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CCC2C3CCC4=C(C=C(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C(O)=C4O)C3CC[C@]12C	5523.9	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,2TBDMS,isomer #26	CC(C)(C)[Si](C)(C)N([C@H](CCC(=O)N[C@H](CSC1=CC2=C(CCC3C2CC[C@]2(C)C(=O)CCC32)C(O)=C1O)C(=O)NCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	5833.4	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,2TBDMS,isomer #27	CC(C)(C)[Si](C)(C)N[C@H](CCC(=O)N([C@H](CSC1=CC2=C(CCC3C2CC[C@]2(C)C(=O)CCC32)C(O)=C1O)C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O	5690.0	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,2TBDMS,isomer #28	CC(C)(C)[Si](C)(C)N[C@H](CCC(=O)N[C@H](CSC1=CC2=C(CCC3C2CC[C@]2(C)C(=O)CCC32)C(O)=C1O)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O	5661.4	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,2TBDMS,isomer #29	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)[C@@H](CSC1=CC2=C(CCC3C2CC[C@]2(C)C(=O)CCC32)C(O)=C1O)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C(C)(C)C	5564.9	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)[C@@H](CSC1=CC2=C(CCC3C2CC[C@]2(C)C(=O)CCC32)C(O)=C1O)NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C(C)(C)C	5593.3	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](N)CCC(=O)N[C@H](CSC1=CC2=C(CCC3C2CC[C@]2(C)C(O[Si](C)(C)C(C)(C)C)=CCC32)C(O)=C1O)C(=O)NCC(=O)O	5494.1	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N[C@H](CCC(=O)N[C@H](CSC1=CC2=C(CCC3C2CC[C@]2(C)C(=O)CCC32)C(O)=C1O)C(=O)NCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	5673.3	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H](N)CCC(=O)N([C@H](CSC1=CC2=C(CCC3C2CC[C@]2(C)C(=O)CCC32)C(O)=C1O)C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C	5567.6	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H](N)CCC(=O)N[C@H](CSC1=CC2=C(CCC3C2CC[C@]2(C)C(=O)CCC32)C(O)=C1O)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	5559.2	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)[C@@H](CSC1=CC2=C(CCC3C2CC[C@]2(C)C(=O)CCC32)C(O[Si](C)(C)C(C)(C)C)=C1O)NC(=O)CC[C@@H](N)C(=O)O	5657.3	Semi standard non polar	33892256
4-Hydroxyestrone-2-S-glutathione,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)[C@@H](CSC1=CC2=C(CCC3C2CC[C@]2(C)C(=O)CCC32)C(O)=C1O[Si](C)(C)C(C)(C)C)NC(=O)CC[C@@H](N)C(=O)O	5596.6	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 - 4-Hydroxyestrone-2-S-glutathione GC-MS (Non-derivatized) - 70eV, Positive	splash10-0005-1100390000-5a6ff1a63800b1b2d473	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxyestrone-2-S-glutathione GC-MS (1 TMS) - 70eV, Positive	splash10-01bi-5100059000-db27aefd663870cf4215	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxyestrone-2-S-glutathione GC-MS ("4-Hydroxyestrone-2-S-glutathione,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxyestrone-2-S-glutathione GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxyestrone-2-S-glutathione GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxyestrone-2-S-glutathione GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxyestrone-2-S-glutathione GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxyestrone-2-S-glutathione GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxyestrone-2-S-glutathione GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxyestrone-2-S-glutathione GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxyestrone-2-S-glutathione GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxyestrone-2-S-glutathione GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxyestrone-2-S-glutathione GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxyestrone-2-S-glutathione GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxyestrone-2-S-glutathione GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxyestrone-2-S-glutathione GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxyestrone-2-S-glutathione GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxyestrone-2-S-glutathione GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxyestrone-2-S-glutathione GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxyestrone-2-S-glutathione GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxyestrone-2-S-glutathione GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxyestrone-2-S-glutathione GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxyestrone-2-S-glutathione GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxyestrone-2-S-glutathione GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxyestrone-2-S-glutathione GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-15	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 - 4-Hydroxyestrone-2-S-glutathione 10V, Positive-QTOF	splash10-00fv-1010290000-b13b7a44f4c5a0dc6c03	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyestrone-2-S-glutathione 20V, Positive-QTOF	splash10-07g1-8114890000-14ba1b1f0d1ee198833a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyestrone-2-S-glutathione 40V, Positive-QTOF	splash10-0a6r-8595210000-dd9ce069c2748eeecbe8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyestrone-2-S-glutathione 10V, Negative-QTOF	splash10-00r6-0024090000-6dd976a53904c370efcd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyestrone-2-S-glutathione 20V, Negative-QTOF	splash10-014i-0049010000-0149d13f0d8a68cb73f4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyestrone-2-S-glutathione 40V, Negative-QTOF	splash10-00r5-3933000000-8d3527653652793b9b43	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyestrone-2-S-glutathione 10V, Negative-QTOF	splash10-00dl-0050290000-9caf3a62057683843eb5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyestrone-2-S-glutathione 20V, Negative-QTOF	splash10-006x-5623390000-f40ec3bd5381b83049e0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyestrone-2-S-glutathione 40V, Negative-QTOF	splash10-0006-9710000000-42f95767af696508d33c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyestrone-2-S-glutathione 10V, Positive-QTOF	splash10-0006-0011290000-3318a33467aaaa81bea7	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyestrone-2-S-glutathione 20V, Positive-QTOF	splash10-0592-2022950000-e22837a99455e890c352	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyestrone-2-S-glutathione 40V, Positive-QTOF	splash10-000x-9516820000-82876537c6b2cc9990c4	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

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

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

FDB029172

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

53481521

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

Enzymes

Enzyme Details

1. Glutathione S-transferase theta-2

General function:: Posttranslational modification, protein turnover, chaperones
Specific function:: Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles. Has a sulfatase activity.
Gene Name:: GSTT2
Uniprot ID:: P0CG29
Molecular weight:: Not Available

Showing metabocard for 4-Hydroxyestrone-2-S-glutathione (HMDB0012780)

MOL for HMDB0012780 (4-Hydroxyestrone-2-S-glutathione)

3D MOL for HMDB0012780 (4-Hydroxyestrone-2-S-glutathione)

3D SDF for HMDB0012780 (4-Hydroxyestrone-2-S-glutathione)

3D-SDF for HMDB0012780 (4-Hydroxyestrone-2-S-glutathione)

PDB for HMDB0012780 (4-Hydroxyestrone-2-S-glutathione)

3D PDB for HMDB0012780 (4-Hydroxyestrone-2-S-glutathione)

SMILES for HMDB0012780 (4-Hydroxyestrone-2-S-glutathione)

INCHI for HMDB0012780 (4-Hydroxyestrone-2-S-glutathione)

Structure for HMDB0012780 (4-Hydroxyestrone-2-S-glutathione)

3D Structure for HMDB0012780 (4-Hydroxyestrone-2-S-glutathione)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes