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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 00:04:10 UTC

Update Date

2021-09-14 15:40:17 UTC

HMDB ID

HMDB0012623

Secondary Accession Numbers

HMDB12623

Metabolite Identification

Common Name

2-Hydroxyestrone-1-S-glutathione

Description

2-Hydroxyestrone-1-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
   10.0536  -12.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5848  -13.1246    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9973  -12.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8223  -12.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2348  -13.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8223  -13.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2348  -14.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0598  -14.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4723  -13.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2973  -13.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7098  -13.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5348  -13.1246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2973  -12.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7098  -11.6956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4723  -12.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0598  -11.6956    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.2348  -11.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8223  -10.9811    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2348  -10.2666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8223   -9.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9973   -9.5522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2348   -8.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8223   -8.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2348   -7.4088    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8223   -6.6943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0598   -7.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4723   -8.1232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4723   -6.6943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9973  -10.9811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5848  -11.6956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5848  -10.2666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7598  -10.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3473   -9.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7598   -8.8377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5223   -9.5522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0598  -13.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9973  -13.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4453  -14.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6915  -14.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7778  -13.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1647  -12.7441    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  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  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

HMDB0012623
     RDKit          3D
2-Hydroxyestrone-1-S-glutathione
 78 81  0  0  0  0  0  0  0  0999 V2000
   -3.8205    0.9940    2.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2564   -0.4351    1.7055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2735   -1.4274    2.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9321   -1.3490    1.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0891   -1.2385    0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0880   -2.0334   -0.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4042   -3.0137   -1.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4165   -3.7192   -2.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9018   -3.4588   -1.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8899   -4.1761   -2.5701 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2282   -2.4775   -1.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5874   -2.2053   -0.7378 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2662   -1.7533   -0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7519   -0.5230    0.8184 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8765    1.1012    0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9823    1.4198   -0.8059 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3137    1.2557   -0.2459 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7826    2.2215    0.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9899    3.1737    1.0203 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1081    2.2065    1.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1255    3.1795    2.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5054    3.2015    3.1580 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4980    3.6192    2.2258 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4978    4.0548    4.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2646    5.0301    4.4564 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6317    3.7756    5.4338 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8719    0.8639   -2.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8292    0.2284   -2.7189 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6882    0.9966   -2.9266 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5519    0.4679   -4.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7917    0.8149   -4.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5678    1.4581   -4.0320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1762    0.4365   -6.0680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8418   -3.3235   -1.8809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6085   -1.9932   -1.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4784   -1.7140   -0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4586   -0.6581    0.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8772   -1.0585    0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4742   -1.3905    1.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5643   -0.7139    2.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8877   -0.4462    3.5070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1161    1.4031    1.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3487    0.9709    3.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7786    1.5830    2.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0801   -1.1019    3.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6157   -2.4592    2.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3639   -2.2583    1.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3794   -0.4828    2.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0305   -0.1544   -0.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6931   -4.4988   -2.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8528   -3.9626   -2.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8072   -1.5040   -0.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0783    1.3756   -0.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9092    1.8687    0.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8975    2.5658   -0.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9372    0.4778   -0.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3882    1.1943    1.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8860    2.4779    0.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8546    4.1745    2.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3619    2.8860    3.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7118    2.1282    3.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3573    3.9141    2.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6367    2.9522    1.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3841    2.7975    5.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1131    1.5150   -2.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6575   -0.6392   -4.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3643    0.9072   -4.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2883   -0.5539   -6.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1719   -4.0423   -1.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9393   -3.6717   -2.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0230   -1.2403   -2.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6135   -2.1722   -2.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7426   -2.6702    0.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2469    0.3092   -0.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0472   -1.8391   -0.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4377   -0.1613   -0.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5177   -2.4750    1.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5170   -1.0047    1.4739 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  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
 16 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
  7 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
 13  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
  8 50  1  0
 10 51  1  0
 12 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  6
 17 56  1  0
 20 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  1
 23 62  1  0
 23 63  1  0
 26 64  1  0
 29 65  1  0
 30 66  1  0
 30 67  1  0
 33 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
   10.0536  -12.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5848  -13.1246    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9973  -12.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8223  -12.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2348  -13.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8223  -13.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2348  -14.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0598  -14.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4723  -13.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2973  -13.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7098  -13.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5348  -13.1246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2973  -12.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7098  -11.6956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4723  -12.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0598  -11.6956    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.2348  -11.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8223  -10.9811    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2348  -10.2666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8223   -9.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9973   -9.5522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2348   -8.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8223   -8.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2348   -7.4088    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8223   -6.6943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0598   -7.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4723   -8.1232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4723   -6.6943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9973  -10.9811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5848  -11.6956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5848  -10.2666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7598  -10.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3473   -9.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7598   -8.8377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5223   -9.5522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0598  -13.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9973  -13.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4453  -14.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6915  -14.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7778  -13.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1647  -12.7441    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  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  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>
HMDB0012623

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@]12CCC3C(CCC4=C3C(SC[C@@H](NC(=O)CC[C@@H](N)C(O)=O)C(=O)NCC(O)=O)=C(O)C(O)=C4)C1CCC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H37N3O9S/c1-28-9-8-15-14(16(28)4-6-20(28)33)3-2-13-10-19(32)24(37)25(23(13)15)41-12-18(26(38)30-11-22(35)36)31-21(34)7-5-17(29)27(39)40/h10,14-18,32,37H,2-9,11-12,29H2,1H3,(H,30,38)(H,31,34)(H,35,36)(H,39,40)/t14?,15?,16?,17-,18-,28+/m1/s1

> <INCHI_KEY>
DGWRLJJHHOOYBF-DVFAMAHMSA-N

> <FORMULA>
C28H37N3O9S

> <MOLECULAR_WEIGHT>
591.673

> <EXACT_MASS>
591.225050487

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
60.721794910310365

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

> <ALOGPS_LOGP>
-0.94

> <JCHEM_LOGP>
-1.1526851351972631

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.2369981268656214

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.71960480775134

> <JCHEM_PKA_STRONGEST_BASIC>
9.129095686667297

> <JCHEM_POLAR_SURFACE_AREA>
216.34999999999997

> <JCHEM_REFRACTIVITY>
148.69639999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.24e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0012623
     RDKit          3D
2-Hydroxyestrone-1-S-glutathione
 78 81  0  0  0  0  0  0  0  0999 V2000
   -3.8205    0.9940    2.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2564   -0.4351    1.7055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2735   -1.4274    2.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9321   -1.3490    1.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0891   -1.2385    0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0880   -2.0334   -0.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4042   -3.0137   -1.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4165   -3.7192   -2.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9018   -3.4588   -1.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8899   -4.1761   -2.5701 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2282   -2.4775   -1.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5874   -2.2053   -0.7378 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2662   -1.7533   -0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7519   -0.5230    0.8184 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8765    1.1012    0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9823    1.4198   -0.8059 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3137    1.2557   -0.2459 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7826    2.2215    0.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9899    3.1737    1.0203 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1081    2.2065    1.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1255    3.1795    2.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5054    3.2015    3.1580 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4980    3.6192    2.2258 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4978    4.0548    4.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2646    5.0301    4.4564 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6317    3.7756    5.4338 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8719    0.8639   -2.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8292    0.2284   -2.7189 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6882    0.9966   -2.9266 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5519    0.4679   -4.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7917    0.8149   -4.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5678    1.4581   -4.0320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1762    0.4365   -6.0680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8418   -3.3235   -1.8809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6085   -1.9932   -1.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4784   -1.7140   -0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4586   -0.6581    0.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8772   -1.0585    0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4742   -1.3905    1.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5643   -0.7139    2.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8877   -0.4462    3.5070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1161    1.4031    1.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3487    0.9709    3.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7786    1.5830    2.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0801   -1.1019    3.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6157   -2.4592    2.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3639   -2.2583    1.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3794   -0.4828    2.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0305   -0.1544   -0.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6931   -4.4988   -2.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8528   -3.9626   -2.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8072   -1.5040   -0.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0783    1.3756   -0.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9092    1.8687    0.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8975    2.5658   -0.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9372    0.4778   -0.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3882    1.1943    1.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8860    2.4779    0.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8546    4.1745    2.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3619    2.8860    3.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7118    2.1282    3.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3573    3.9141    2.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6367    2.9522    1.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3841    2.7975    5.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1131    1.5150   -2.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6575   -0.6392   -4.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3643    0.9072   -4.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2883   -0.5539   -6.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1719   -4.0423   -1.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9393   -3.6717   -2.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0230   -1.2403   -2.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6135   -2.1722   -2.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7426   -2.6702    0.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2469    0.3092   -0.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0472   -1.8391   -0.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4377   -0.1613   -0.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5177   -2.4750    1.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5170   -1.0047    1.4739 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  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
 16 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
  7 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
 13  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
  8 50  1  0
 10 51  1  0
 12 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  6
 17 56  1  0
 20 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  1
 23 62  1  0
 23 63  1  0
 26 64  1  0
 29 65  1  0
 30 66  1  0
 30 67  1  0
 33 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      18.767 -23.321   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.758 -24.499   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.528 -23.166   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      22.068 -23.166   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.838 -24.499   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.068 -25.833   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.838 -27.167   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.378 -27.167   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.148 -25.833   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      26.688 -25.833   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      27.458 -24.499   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      28.998 -24.499   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      26.688 -23.166   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      27.458 -21.832   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      25.148 -23.166   0.000  0.00  0.00           C+0
HETATM   16  S   UNK     0      24.378 -21.832   0.000  0.00  0.00           S+0
HETATM   17  C   UNK     0      22.838 -21.832   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      22.068 -20.498   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      22.838 -19.164   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      22.068 -17.831   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      20.528 -17.831   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      22.838 -16.497   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      22.068 -15.163   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      22.838 -13.830   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      22.068 -12.496   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      24.378 -13.830   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      25.148 -15.163   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      25.148 -12.496   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      20.528 -20.498   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      19.758 -21.832   0.000  0.00  0.00           O+0
HETATM   31  N   UNK     0      19.758 -19.164   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      18.218 -19.164   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.448 -17.831   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      18.218 -16.497   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      15.908 -17.831   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      24.378 -24.499   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      20.528 -25.833   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      19.498 -26.977   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      18.091 -26.351   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      18.252 -24.819   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      17.107 -23.789   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                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   36                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   29                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   18   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36    5    9   15                                                  
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    HMDB0012623
HETATM    1  C1  UNL     1      -3.820   0.994   2.009  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.256  -0.435   1.706  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.274  -1.427   2.285  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.932  -1.349   1.597  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.089  -1.238   0.090  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.088  -2.033  -0.634  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.404  -3.014  -1.545  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.417  -3.719  -2.181  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.902  -3.459  -1.921  1.00  0.00           C  
HETATM   10  O1  UNL     1       1.890  -4.176  -2.570  1.00  0.00           O  
HETATM   11  C10 UNL     1       1.228  -2.477  -1.010  1.00  0.00           C  
HETATM   12  O2  UNL     1       2.587  -2.205  -0.738  1.00  0.00           O  
HETATM   13  C11 UNL     1       0.266  -1.753  -0.357  1.00  0.00           C  
HETATM   14  S1  UNL     1       0.752  -0.523   0.818  1.00  0.00           S  
HETATM   15  C12 UNL     1       0.876   1.101   0.141  1.00  0.00           C  
HETATM   16  C13 UNL     1       1.982   1.420  -0.806  1.00  0.00           C  
HETATM   17  N1  UNL     1       3.314   1.256  -0.246  1.00  0.00           N  
HETATM   18  C14 UNL     1       3.783   2.221   0.702  1.00  0.00           C  
HETATM   19  O3  UNL     1       2.990   3.174   1.020  1.00  0.00           O  
HETATM   20  C15 UNL     1       5.108   2.206   1.341  1.00  0.00           C  
HETATM   21  C16 UNL     1       5.125   3.180   2.497  1.00  0.00           C  
HETATM   22  C17 UNL     1       6.505   3.202   3.158  1.00  0.00           C  
HETATM   23  N2  UNL     1       7.498   3.619   2.226  1.00  0.00           N  
HETATM   24  C18 UNL     1       6.498   4.055   4.370  1.00  0.00           C  
HETATM   25  O4  UNL     1       7.265   5.030   4.456  1.00  0.00           O  
HETATM   26  O5  UNL     1       5.632   3.776   5.434  1.00  0.00           O  
HETATM   27  C19 UNL     1       1.872   0.864  -2.153  1.00  0.00           C  
HETATM   28  O6  UNL     1       2.829   0.228  -2.719  1.00  0.00           O  
HETATM   29  N3  UNL     1       0.688   0.997  -2.927  1.00  0.00           N  
HETATM   30  C20 UNL     1       0.552   0.468  -4.263  1.00  0.00           C  
HETATM   31  C21 UNL     1      -0.792   0.815  -4.785  1.00  0.00           C  
HETATM   32  O7  UNL     1      -1.568   1.458  -4.032  1.00  0.00           O  
HETATM   33  O8  UNL     1      -1.176   0.437  -6.068  1.00  0.00           O  
HETATM   34  C22 UNL     1      -2.842  -3.324  -1.881  1.00  0.00           C  
HETATM   35  C23 UNL     1      -3.609  -1.993  -1.688  1.00  0.00           C  
HETATM   36  C24 UNL     1      -3.478  -1.714  -0.212  1.00  0.00           C  
HETATM   37  C25 UNL     1      -4.459  -0.658   0.247  1.00  0.00           C  
HETATM   38  C26 UNL     1      -5.877  -1.059   0.087  1.00  0.00           C  
HETATM   39  C27 UNL     1      -6.474  -1.391   1.412  1.00  0.00           C  
HETATM   40  C28 UNL     1      -5.564  -0.714   2.362  1.00  0.00           C  
HETATM   41  O9  UNL     1      -5.888  -0.446   3.507  1.00  0.00           O  
HETATM   42  H1  UNL     1      -3.116   1.403   1.274  1.00  0.00           H  
HETATM   43  H2  UNL     1      -3.349   0.971   3.027  1.00  0.00           H  
HETATM   44  H3  UNL     1      -4.779   1.583   2.076  1.00  0.00           H  
HETATM   45  H4  UNL     1      -3.080  -1.102   3.340  1.00  0.00           H  
HETATM   46  H5  UNL     1      -3.616  -2.459   2.306  1.00  0.00           H  
HETATM   47  H6  UNL     1      -1.364  -2.258   1.851  1.00  0.00           H  
HETATM   48  H7  UNL     1      -1.379  -0.483   2.027  1.00  0.00           H  
HETATM   49  H8  UNL     1      -2.030  -0.154  -0.156  1.00  0.00           H  
HETATM   50  H9  UNL     1      -0.693  -4.499  -2.903  1.00  0.00           H  
HETATM   51  H10 UNL     1       2.853  -3.963  -2.363  1.00  0.00           H  
HETATM   52  H11 UNL     1       2.807  -1.504  -0.065  1.00  0.00           H  
HETATM   53  H12 UNL     1      -0.078   1.376  -0.394  1.00  0.00           H  
HETATM   54  H13 UNL     1       0.909   1.869   0.982  1.00  0.00           H  
HETATM   55  H14 UNL     1       1.897   2.566  -0.912  1.00  0.00           H  
HETATM   56  H15 UNL     1       3.937   0.478  -0.516  1.00  0.00           H  
HETATM   57  H16 UNL     1       5.388   1.194   1.717  1.00  0.00           H  
HETATM   58  H17 UNL     1       5.886   2.478   0.586  1.00  0.00           H  
HETATM   59  H18 UNL     1       4.855   4.174   2.115  1.00  0.00           H  
HETATM   60  H19 UNL     1       4.362   2.886   3.257  1.00  0.00           H  
HETATM   61  H20 UNL     1       6.712   2.128   3.439  1.00  0.00           H  
HETATM   62  H21 UNL     1       8.357   3.914   2.729  1.00  0.00           H  
HETATM   63  H22 UNL     1       7.637   2.952   1.469  1.00  0.00           H  
HETATM   64  H23 UNL     1       5.384   2.797   5.609  1.00  0.00           H  
HETATM   65  H24 UNL     1      -0.113   1.515  -2.461  1.00  0.00           H  
HETATM   66  H25 UNL     1       0.657  -0.639  -4.173  1.00  0.00           H  
HETATM   67  H26 UNL     1       1.364   0.907  -4.877  1.00  0.00           H  
HETATM   68  H27 UNL     1      -1.288  -0.554  -6.231  1.00  0.00           H  
HETATM   69  H28 UNL     1      -3.172  -4.042  -1.109  1.00  0.00           H  
HETATM   70  H29 UNL     1      -2.939  -3.672  -2.906  1.00  0.00           H  
HETATM   71  H30 UNL     1      -3.023  -1.240  -2.234  1.00  0.00           H  
HETATM   72  H31 UNL     1      -4.614  -2.172  -2.050  1.00  0.00           H  
HETATM   73  H32 UNL     1      -3.743  -2.670   0.302  1.00  0.00           H  
HETATM   74  H33 UNL     1      -4.247   0.309  -0.297  1.00  0.00           H  
HETATM   75  H34 UNL     1      -6.047  -1.839  -0.682  1.00  0.00           H  
HETATM   76  H35 UNL     1      -6.438  -0.161  -0.312  1.00  0.00           H  
HETATM   77  H36 UNL     1      -6.518  -2.475   1.546  1.00  0.00           H  
HETATM   78  H37 UNL     1      -7.517  -1.005   1.474  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   13
CONECT    7    8   34
CONECT    8    9    9   50
CONECT    9   10   11
CONECT   10   51
CONECT   11   12   13   13
CONECT   12   52
CONECT   13   14
CONECT   14   15
CONECT   15   16   53   54
CONECT   16   17   27   55
CONECT   17   18   56
CONECT   18   19   19   20
CONECT   20   21   57   58
CONECT   21   22   59   60
CONECT   22   23   24   61
CONECT   23   62   63
CONECT   24   25   25   26
CONECT   26   64
CONECT   27   28   28   29
CONECT   29   30   65
CONECT   30   31   66   67
CONECT   31   32   32   33
CONECT   33   68
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

HMDB0012623
     RDKit          3D
2-Hydroxyestrone-1-S-glutathione
 78 81  0  0  0  0  0  0  0  0999 V2000
   -3.8205    0.9940    2.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2564   -0.4351    1.7055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2735   -1.4274    2.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9321   -1.3490    1.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0891   -1.2385    0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0880   -2.0334   -0.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4042   -3.0137   -1.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4165   -3.7192   -2.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9018   -3.4588   -1.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8899   -4.1761   -2.5701 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2282   -2.4775   -1.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5874   -2.2053   -0.7378 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2662   -1.7533   -0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7519   -0.5230    0.8184 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8765    1.1012    0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9823    1.4198   -0.8059 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3137    1.2557   -0.2459 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7826    2.2215    0.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9899    3.1737    1.0203 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1081    2.2065    1.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1255    3.1795    2.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5054    3.2015    3.1580 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4980    3.6192    2.2258 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4978    4.0548    4.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2646    5.0301    4.4564 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6317    3.7756    5.4338 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8719    0.8639   -2.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8292    0.2284   -2.7189 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6882    0.9966   -2.9266 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5519    0.4679   -4.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7917    0.8149   -4.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5678    1.4581   -4.0320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1762    0.4365   -6.0680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8418   -3.3235   -1.8809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6085   -1.9932   -1.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4784   -1.7140   -0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4586   -0.6581    0.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8772   -1.0585    0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4742   -1.3905    1.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5643   -0.7139    2.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8877   -0.4462    3.5070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1161    1.4031    1.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3487    0.9709    3.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7786    1.5830    2.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0801   -1.1019    3.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6157   -2.4592    2.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3639   -2.2583    1.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3794   -0.4828    2.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0305   -0.1544   -0.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6931   -4.4988   -2.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8528   -3.9626   -2.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8072   -1.5040   -0.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0783    1.3756   -0.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9092    1.8687    0.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8975    2.5658   -0.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9372    0.4778   -0.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3882    1.1943    1.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8860    2.4779    0.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8546    4.1745    2.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3619    2.8860    3.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7118    2.1282    3.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3573    3.9141    2.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6367    2.9522    1.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3841    2.7975    5.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1131    1.5150   -2.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6575   -0.6392   -4.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3643    0.9072   -4.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2883   -0.5539   -6.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1719   -4.0423   -1.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9393   -3.6717   -2.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0230   -1.2403   -2.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6135   -2.1722   -2.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7426   -2.6702    0.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2469    0.3092   -0.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0472   -1.8391   -0.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4377   -0.1613   -0.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5177   -2.4750    1.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5170   -1.0047    1.4739 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  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
 16 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
  7 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
 13  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
  8 50  1  0
 10 51  1  0
 12 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  6
 17 56  1  0
 20 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  1
 23 62  1  0
 23 63  1  0
 26 64  1  0
 29 65  1  0
 30 66  1  0
 30 67  1  0
 33 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
2,3-Dihydroxy-1,3,5[10]-estratriene-17-one-1-S-glutathione	HMDB
(2R)-2-Amino-4-{[(1S)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(15S)-4,5-dihydroxy-15-methyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-3-yl]sulfanyl}ethyl]-C-hydroxycarbonimidoyl}butanoate	Generator
(2R)-2-Amino-4-{[(1S)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(15S)-4,5-dihydroxy-15-methyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-3-yl]sulphanyl}ethyl]-C-hydroxycarbonimidoyl}butanoate	Generator
(2R)-2-Amino-4-{[(1S)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(15S)-4,5-dihydroxy-15-methyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-3-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)-4,5-dihydroxy-15-methyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-3-yl]sulfanyl}ethyl]carbamoyl}butanoic acid

Traditional Name

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

CAS Registry Number

Not Available

SMILES

C[C@]12CCC3C(CCC4=C3C(SC[C@@H](NC(=O)CC[C@@H](N)C(O)=O)C(=O)NCC(O)=O)=C(O)C(O)=C4)C1CCC2=O

InChI Identifier

InChI=1S/C28H37N3O9S/c1-28-9-8-15-14(16(28)4-6-20(28)33)3-2-13-10-19(32)24(37)25(23(13)15)41-12-18(26(38)30-11-22(35)36)31-21(34)7-5-17(29)27(39)40/h10,14-18,32,37H,2-9,11-12,29H2,1H3,(H,30,38)(H,31,34)(H,35,36)(H,39,40)/t14?,15?,16?,17-,18-,28+/m1/s1

InChI Key

DGWRLJJHHOOYBF-DVFAMAHMSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Gamma-glutamyl alpha peptide
Estrogen-skeleton
3-hydroxysteroid
Oxosteroid
17-oxosteroid
Estrane-skeleton
2-hydroxysteroid
Hydroxysteroid
Steroid
Glutamine or derivatives
Phenanthrene
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid amide
Cysteine or derivatives
Alpha-amino acid
N-substituted-alpha-amino acid
D-alpha-amino acid
Tetralin
Alpha-amino acid or derivatives
Aryl thioether
Thiophenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkylarylthioether
N-acyl-amine
Benzenoid
Dicarboxylic acid or derivatives
Fatty acyl
Fatty amide
Secondary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Ketone
Amino acid
Thioether
Sulfenyl compound
Carboxylic acid
Primary amine
Hydrocarbon derivative
Organic nitrogen compound
Primary aliphatic amine
Organonitrogen compound
Carbonyl group
Organooxygen compound
Amine
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organosulfur compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	0.052 g/L	ALOGPS
logP	-0.94	ALOGPS
logP	-1.2	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	1.72	ChemAxon
pKa (Strongest Basic)	9.13	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	60.72 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]+	233.157	31661259
DarkChem	[M-H]-	217.384	31661259
DeepCCS	[M-2H]-	266.266	30932474
DeepCCS	[M+Na]+	240.577	30932474
AllCCS	[M+H]+	228.0	32859911
AllCCS	[M+H-H2O]+	227.2	32859911
AllCCS	[M+NH4]+	228.8	32859911
AllCCS	[M+Na]+	229.0	32859911
AllCCS	[M-H]-	217.0	32859911
AllCCS	[M+Na-2H]-	219.4	32859911
AllCCS	[M+HCOO]-	222.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Hydroxyestrone-1-S-glutathione	C[C@]12CCC3C(CCC4=C3C(SC[C@@H](NC(=O)CC[C@@H](N)C(O)=O)C(=O)NCC(O)=O)=C(O)C(O)=C4)C1CCC2=O	5569.5	Standard polar	33892256
2-Hydroxyestrone-1-S-glutathione	C[C@]12CCC3C(CCC4=C3C(SC[C@@H](NC(=O)CC[C@@H](N)C(O)=O)C(=O)NCC(O)=O)=C(O)C(O)=C4)C1CCC2=O	4221.9	Standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione	C[C@]12CCC3C(CCC4=C3C(SC[C@@H](NC(=O)CC[C@@H](N)C(O)=O)C(=O)NCC(O)=O)=C(O)C(O)=C4)C1CCC2=O	5605.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Hydroxyestrone-1-S-glutathione,1TMS,isomer #1	C[C@]12CCC3C4=C(C=C(O)C(O)=C4SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O)CCC3C1CCC2=O	5178.5	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,1TMS,isomer #2	C[C@]12CCC3C4=C(C=C(O)C(O)=C4SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C)CCC3C1CCC2=O	5224.1	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,1TMS,isomer #3	C[C@]12CCC3C4=C(C=C(O)C(O[Si](C)(C)C)=C4SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O)CCC3C1CCC2=O	5228.0	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,1TMS,isomer #4	C[C@]12CCC3C4=C(C=C(O[Si](C)(C)C)C(O)=C4SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O)CCC3C1CCC2=O	5279.5	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,1TMS,isomer #5	C[C@]12CCC3C4=C(C=C(O)C(O)=C4SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O)CCC3C1CC=C2O[Si](C)(C)C	5184.3	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,1TMS,isomer #6	C[C@]12CCC3C4=C(C=C(O)C(O)=C4SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)NCC(=O)O)CCC3C1CCC2=O	5295.9	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,1TMS,isomer #7	C[C@]12CCC3C4=C(C=C(O)C(O)=C4SC[C@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C)CCC3C1CCC2=O	5234.7	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,1TMS,isomer #8	C[C@]12CCC3C4=C(C=C(O)C(O)=C4SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C)CCC3C1CCC2=O	5195.8	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,2TMS,isomer #1	C[C@]12CCC3C4=C(C=C(O[Si](C)(C)C)C(O)=C4SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O)CCC3C1CCC2=O	5135.3	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,2TMS,isomer #10	C[C@]12CCC3C4=C(C=C(O)C(O)=C4SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C)CCC3C1CC=C2O[Si](C)(C)C	4991.3	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,2TMS,isomer #11	C[C@]12CCC3C4=C(C=C(O)C(O)=C4SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C)CCC3C1CCC2=O	5178.1	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,2TMS,isomer #12	C[C@]12CCC3C4=C(C=C(O)C(O)=C4SC[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)CCC3C1CCC2=O	5098.3	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,2TMS,isomer #13	C[C@]12CCC3C4=C(C=C(O)C(O)=C4SC[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)CCC3C1CCC2=O	5077.9	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,2TMS,isomer #14	C[C@]12CCC3C4=C(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O)CCC3C1CCC2=O	5176.4	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,2TMS,isomer #15	C[C@]12CCC3C4=C(C=C(O)C(O[Si](C)(C)C)=C4SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O)CCC3C1CC=C2O[Si](C)(C)C	4998.6	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,2TMS,isomer #16	C[C@]12CCC3C4=C(C=C(O)C(O[Si](C)(C)C)=C4SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)NCC(=O)O)CCC3C1CCC2=O	5185.9	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,2TMS,isomer #17	C[C@]12CCC3C4=C(C=C(O)C(O[Si](C)(C)C)=C4SC[C@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C)CCC3C1CCC2=O	5105.3	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,2TMS,isomer #18	C[C@]12CCC3C4=C(C=C(O)C(O[Si](C)(C)C)=C4SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C)CCC3C1CCC2=O	5078.9	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,2TMS,isomer #19	C[C@]12CCC3C4=C(C=C(O[Si](C)(C)C)C(O)=C4SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O)CCC3C1CC=C2O[Si](C)(C)C	5048.8	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,2TMS,isomer #2	C[C@]12CCC3C4=C(C=C(O)C(O[Si](C)(C)C)=C4SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O)CCC3C1CCC2=O	5085.0	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,2TMS,isomer #20	C[C@]12CCC3C4=C(C=C(O[Si](C)(C)C)C(O)=C4SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)NCC(=O)O)CCC3C1CCC2=O	5246.0	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,2TMS,isomer #21	C[C@]12CCC3C4=C(C=C(O[Si](C)(C)C)C(O)=C4SC[C@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C)CCC3C1CCC2=O	5151.0	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,2TMS,isomer #22	C[C@]12CCC3C4=C(C=C(O[Si](C)(C)C)C(O)=C4SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C)CCC3C1CCC2=O	5122.5	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,2TMS,isomer #23	C[C@]12CCC3C4=C(C=C(O)C(O)=C4SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)NCC(=O)O)CCC3C1CC=C2O[Si](C)(C)C	5125.6	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,2TMS,isomer #24	C[C@]12CCC3C4=C(C=C(O)C(O)=C4SC[C@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C)CCC3C1CC=C2O[Si](C)(C)C	5012.5	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,2TMS,isomer #25	C[C@]12CCC3C4=C(C=C(O)C(O)=C4SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C)CCC3C1CC=C2O[Si](C)(C)C	5010.6	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,2TMS,isomer #26	C[C@]12CCC3C4=C(C=C(O)C(O)=C4SC[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)CCC3C1CCC2=O	5185.8	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,2TMS,isomer #27	C[C@]12CCC3C4=C(C=C(O)C(O)=C4SC[C@@H](NC(=O)CC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O)CCC3C1CCC2=O	5351.7	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,2TMS,isomer #28	C[C@]12CCC3C4=C(C=C(O)C(O)=C4SC[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)CCC3C1CCC2=O	5154.6	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,2TMS,isomer #29	C[C@]12CCC3C4=C(C=C(O)C(O)=C4SC[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)CCC3C1CCC2=O	5101.8	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,2TMS,isomer #3	C[C@]12CCC3C4=C(C=C(O)C(O)=C4SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)CCC3C1CCC2=O	5063.9	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,2TMS,isomer #4	C[C@]12CCC3C4=C(C=C(O)C(O)=C4SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O)CCC3C1CC=C2O[Si](C)(C)C	4977.8	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,2TMS,isomer #5	C[C@]12CCC3C4=C(C=C(O)C(O)=C4SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O)CCC3C1CCC2=O	5170.4	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,2TMS,isomer #6	C[C@]12CCC3C4=C(C=C(O)C(O)=C4SC[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)CCC3C1CCC2=O	5068.6	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,2TMS,isomer #7	C[C@]12CCC3C4=C(C=C(O)C(O)=C4SC[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)CCC3C1CCC2=O	5037.6	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,2TMS,isomer #8	C[C@]12CCC3C4=C(C=C(O[Si](C)(C)C)C(O)=C4SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C)CCC3C1CCC2=O	5150.3	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,2TMS,isomer #9	C[C@]12CCC3C4=C(C=C(O)C(O[Si](C)(C)C)=C4SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C)CCC3C1CCC2=O	5104.1	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,3TMS,isomer #1	C[C@]12CCC3C4=C(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O)CCC3C1CCC2=O	5070.9	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,3TMS,isomer #10	C[C@]12CCC3C4=C(C=C(O)C(O[Si](C)(C)C)=C4SC[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)CCC3C1CCC2=O	4990.7	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,3TMS,isomer #11	C[C@]12CCC3C4=C(C=C(O)C(O[Si](C)(C)C)=C4SC[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)CCC3C1CCC2=O	4965.5	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,3TMS,isomer #12	C[C@]12CCC3C4=C(C=C(O)C(O)=C4SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)CCC3C1CC=C2O[Si](C)(C)C	4847.8	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,3TMS,isomer #13	C[C@]12CCC3C4=C(C=C(O)C(O)=C4SC[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)CCC3C1CCC2=O	5067.8	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,3TMS,isomer #14	C[C@]12CCC3C4=C(C=C(O)C(O)=C4SC[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)CCC3C1CCC2=O	4975.8	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,3TMS,isomer #15	C[C@]12CCC3C4=C(C=C(O)C(O)=C4SC[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)CCC3C1CCC2=O	4957.5	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,3TMS,isomer #16	C[C@]12CCC3C4=C(C=C(O)C(O)=C4SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O)CCC3C1CC=C2O[Si](C)(C)C	4959.4	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,3TMS,isomer #17	C[C@]12CCC3C4=C(C=C(O)C(O)=C4SC[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)CCC3C1CC=C2O[Si](C)(C)C	4860.0	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,3TMS,isomer #18	C[C@]12CCC3C4=C(C=C(O)C(O)=C4SC[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)CCC3C1CC=C2O[Si](C)(C)C	4857.0	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,3TMS,isomer #19	C[C@]12CCC3C4=C(C=C(O)C(O)=C4SC[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)CCC3C1CCC2=O	5069.6	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,3TMS,isomer #2	C[C@]12CCC3C4=C(C=C(O[Si](C)(C)C)C(O)=C4SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)CCC3C1CCC2=O	5040.5	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,3TMS,isomer #20	C[C@]12CCC3C4=C(C=C(O)C(O)=C4SC[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)CCC3C1CCC2=O	5240.5	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,3TMS,isomer #21	C[C@]12CCC3C4=C(C=C(O)C(O)=C4SC[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)CCC3C1CCC2=O	5039.0	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,3TMS,isomer #22	C[C@]12CCC3C4=C(C=C(O)C(O)=C4SC[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)CCC3C1CCC2=O	4975.3	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,3TMS,isomer #23	C[C@]12CCC3C4=C(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C)CCC3C1CCC2=O	5080.6	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,3TMS,isomer #24	C[C@]12CCC3C4=C(C=C(O[Si](C)(C)C)C(O)=C4SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C)CCC3C1CC=C2O[Si](C)(C)C	4919.6	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,3TMS,isomer #25	C[C@]12CCC3C4=C(C=C(O[Si](C)(C)C)C(O)=C4SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C)CCC3C1CCC2=O	5146.5	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,3TMS,isomer #26	C[C@]12CCC3C4=C(C=C(O[Si](C)(C)C)C(O)=C4SC[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)CCC3C1CCC2=O	5061.6	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,3TMS,isomer #27	C[C@]12CCC3C4=C(C=C(O[Si](C)(C)C)C(O)=C4SC[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)CCC3C1CCC2=O	5037.0	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,3TMS,isomer #28	C[C@]12CCC3C4=C(C=C(O)C(O[Si](C)(C)C)=C4SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C)CCC3C1CC=C2O[Si](C)(C)C	4880.6	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,3TMS,isomer #29	C[C@]12CCC3C4=C(C=C(O)C(O[Si](C)(C)C)=C4SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C)CCC3C1CCC2=O	5102.7	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,3TMS,isomer #3	C[C@]12CCC3C4=C(C=C(O[Si](C)(C)C)C(O)=C4SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O)CCC3C1CC=C2O[Si](C)(C)C	4899.0	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,3TMS,isomer #30	C[C@]12CCC3C4=C(C=C(O)C(O[Si](C)(C)C)=C4SC[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)CCC3C1CCC2=O	5013.8	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,3TMS,isomer #31	C[C@]12CCC3C4=C(C=C(O)C(O[Si](C)(C)C)=C4SC[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)CCC3C1CCC2=O	4987.5	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,3TMS,isomer #32	C[C@]12CCC3C4=C(C=C(O)C(O)=C4SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C)CCC3C1CC=C2O[Si](C)(C)C	4973.6	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,3TMS,isomer #33	C[C@]12CCC3C4=C(C=C(O)C(O)=C4SC[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)CCC3C1CC=C2O[Si](C)(C)C	4884.4	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,3TMS,isomer #34	C[C@]12CCC3C4=C(C=C(O)C(O)=C4SC[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)CCC3C1CC=C2O[Si](C)(C)C	4884.8	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,3TMS,isomer #35	C[C@]12CCC3C4=C(C=C(O)C(O)=C4SC[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)CCC3C1CCC2=O	5085.6	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,3TMS,isomer #36	C[C@]12CCC3C4=C(C=C(O)C(O)=C4SC[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)CCC3C1CCC2=O	5229.6	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,3TMS,isomer #37	C[C@]12CCC3C4=C(C=C(O)C(O)=C4SC[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)CCC3C1CCC2=O	5060.1	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,3TMS,isomer #38	C[C@]12CCC3C4=C(C=C(O)C(O)=C4SC[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)CCC3C1CCC2=O	5026.5	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,3TMS,isomer #39	C[C@]12CCC3C4=C(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O)CCC3C1CC=C2O[Si](C)(C)C	4959.2	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,3TMS,isomer #4	C[C@]12CCC3C4=C(C=C(O[Si](C)(C)C)C(O)=C4SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O)CCC3C1CCC2=O	5131.9	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,3TMS,isomer #40	C[C@]12CCC3C4=C(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)NCC(=O)O)CCC3C1CCC2=O	5184.1	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,3TMS,isomer #41	C[C@]12CCC3C4=C(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4SC[C@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C)CCC3C1CCC2=O	5089.6	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,3TMS,isomer #42	C[C@]12CCC3C4=C(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C)CCC3C1CCC2=O	5054.1	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,3TMS,isomer #43	C[C@]12CCC3C4=C(C=C(O)C(O[Si](C)(C)C)=C4SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)NCC(=O)O)CCC3C1CC=C2O[Si](C)(C)C	4983.4	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,3TMS,isomer #44	C[C@]12CCC3C4=C(C=C(O)C(O[Si](C)(C)C)=C4SC[C@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C)CCC3C1CC=C2O[Si](C)(C)C	4887.8	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,3TMS,isomer #45	C[C@]12CCC3C4=C(C=C(O)C(O[Si](C)(C)C)=C4SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C)CCC3C1CC=C2O[Si](C)(C)C	4882.3	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,3TMS,isomer #46	C[C@]12CCC3C4=C(C=C(O)C(O[Si](C)(C)C)=C4SC[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)CCC3C1CCC2=O	5092.1	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,3TMS,isomer #47	C[C@]12CCC3C4=C(C=C(O)C(O[Si](C)(C)C)=C4SC[C@@H](NC(=O)CC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O)CCC3C1CCC2=O	5241.4	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,3TMS,isomer #48	C[C@]12CCC3C4=C(C=C(O)C(O[Si](C)(C)C)=C4SC[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)CCC3C1CCC2=O	5060.1	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,3TMS,isomer #49	C[C@]12CCC3C4=C(C=C(O)C(O[Si](C)(C)C)=C4SC[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)CCC3C1CCC2=O	5018.5	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,3TMS,isomer #5	C[C@]12CCC3C4=C(C=C(O[Si](C)(C)C)C(O)=C4SC[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)CCC3C1CCC2=O	5038.4	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,3TMS,isomer #50	C[C@]12CCC3C4=C(C=C(O[Si](C)(C)C)C(O)=C4SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)NCC(=O)O)CCC3C1CC=C2O[Si](C)(C)C	5028.9	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,3TMS,isomer #51	C[C@]12CCC3C4=C(C=C(O[Si](C)(C)C)C(O)=C4SC[C@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C)CCC3C1CC=C2O[Si](C)(C)C	4930.9	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,3TMS,isomer #52	C[C@]12CCC3C4=C(C=C(O[Si](C)(C)C)C(O)=C4SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C)CCC3C1CC=C2O[Si](C)(C)C	4919.5	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,3TMS,isomer #53	C[C@]12CCC3C4=C(C=C(O[Si](C)(C)C)C(O)=C4SC[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)CCC3C1CCC2=O	5138.8	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,3TMS,isomer #54	C[C@]12CCC3C4=C(C=C(O[Si](C)(C)C)C(O)=C4SC[C@@H](NC(=O)CC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O)CCC3C1CCC2=O	5283.9	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,3TMS,isomer #55	C[C@]12CCC3C4=C(C=C(O[Si](C)(C)C)C(O)=C4SC[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)CCC3C1CCC2=O	5104.2	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,3TMS,isomer #56	C[C@]12CCC3C4=C(C=C(O[Si](C)(C)C)C(O)=C4SC[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)CCC3C1CCC2=O	5061.3	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,3TMS,isomer #57	C[C@]12CCC3C4=C(C=C(O)C(O)=C4SC[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)CCC3C1CC=C2O[Si](C)(C)C	4986.8	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,3TMS,isomer #58	C[C@]12CCC3C4=C(C=C(O)C(O)=C4SC[C@@H](NC(=O)CC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O)CCC3C1CC=C2O[Si](C)(C)C	5138.8	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,3TMS,isomer #59	C[C@]12CCC3C4=C(C=C(O)C(O)=C4SC[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)CCC3C1CC=C2O[Si](C)(C)C	4980.2	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,3TMS,isomer #6	C[C@]12CCC3C4=C(C=C(O[Si](C)(C)C)C(O)=C4SC[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)CCC3C1CCC2=O	5007.2	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,3TMS,isomer #60	C[C@]12CCC3C4=C(C=C(O)C(O)=C4SC[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)CCC3C1CC=C2O[Si](C)(C)C	4913.5	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,3TMS,isomer #61	C[C@]12CCC3C4=C(C=C(O)C(O)=C4SC[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)CCC3C1CCC2=O	5078.2	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,3TMS,isomer #62	C[C@]12CCC3C4=C(C=C(O)C(O)=C4SC[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)CCC3C1CCC2=O	5224.5	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,3TMS,isomer #63	C[C@]12CCC3C4=C(C=C(O)C(O)=C4SC[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)CCC3C1CCC2=O	5189.7	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,3TMS,isomer #7	C[C@]12CCC3C4=C(C=C(O)C(O[Si](C)(C)C)=C4SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)CCC3C1CCC2=O	5008.6	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,3TMS,isomer #8	C[C@]12CCC3C4=C(C=C(O)C(O[Si](C)(C)C)=C4SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O)CCC3C1CC=C2O[Si](C)(C)C	4866.4	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,3TMS,isomer #9	C[C@]12CCC3C4=C(C=C(O)C(O[Si](C)(C)C)=C4SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O)CCC3C1CCC2=O	5087.9	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,4TMS,isomer #1	C[C@]12CCC3C4=C(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)CCC3C1CCC2=O	5013.4	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,4TMS,isomer #10	C[C@]12CCC3C4=C(C=C(O[Si](C)(C)C)C(O)=C4SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O)CCC3C1CC=C2O[Si](C)(C)C	4918.5	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,4TMS,isomer #11	C[C@]12CCC3C4=C(C=C(O[Si](C)(C)C)C(O)=C4SC[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)CCC3C1CC=C2O[Si](C)(C)C	4841.3	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,4TMS,isomer #12	C[C@]12CCC3C4=C(C=C(O[Si](C)(C)C)C(O)=C4SC[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)CCC3C1CC=C2O[Si](C)(C)C	4831.1	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,4TMS,isomer #13	C[C@]12CCC3C4=C(C=C(O[Si](C)(C)C)C(O)=C4SC[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)CCC3C1CCC2=O	5056.3	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,4TMS,isomer #14	C[C@]12CCC3C4=C(C=C(O[Si](C)(C)C)C(O)=C4SC[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)CCC3C1CCC2=O	5215.8	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,4TMS,isomer #15	C[C@]12CCC3C4=C(C=C(O[Si](C)(C)C)C(O)=C4SC[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)CCC3C1CCC2=O	5024.3	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,4TMS,isomer #16	C[C@]12CCC3C4=C(C=C(O[Si](C)(C)C)C(O)=C4SC[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)CCC3C1CCC2=O	4959.1	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,4TMS,isomer #17	C[C@]12CCC3C4=C(C=C(O)C(O[Si](C)(C)C)=C4SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)CCC3C1CC=C2O[Si](C)(C)C	4826.4	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,4TMS,isomer #18	C[C@]12CCC3C4=C(C=C(O)C(O[Si](C)(C)C)=C4SC[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)CCC3C1CCC2=O	5033.2	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,4TMS,isomer #19	C[C@]12CCC3C4=C(C=C(O)C(O[Si](C)(C)C)=C4SC[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)CCC3C1CCC2=O	4946.0	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,4TMS,isomer #2	C[C@]12CCC3C4=C(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O)CCC3C1CC=C2O[Si](C)(C)C	4863.4	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,4TMS,isomer #20	C[C@]12CCC3C4=C(C=C(O)C(O[Si](C)(C)C)=C4SC[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)CCC3C1CCC2=O	4940.3	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,4TMS,isomer #21	C[C@]12CCC3C4=C(C=C(O)C(O[Si](C)(C)C)=C4SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O)CCC3C1CC=C2O[Si](C)(C)C	4893.0	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,4TMS,isomer #22	C[C@]12CCC3C4=C(C=C(O)C(O[Si](C)(C)C)=C4SC[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)CCC3C1CC=C2O[Si](C)(C)C	4809.6	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,4TMS,isomer #23	C[C@]12CCC3C4=C(C=C(O)C(O[Si](C)(C)C)=C4SC[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)CCC3C1CC=C2O[Si](C)(C)C	4802.1	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,4TMS,isomer #24	C[C@]12CCC3C4=C(C=C(O)C(O[Si](C)(C)C)=C4SC[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)CCC3C1CCC2=O	5016.5	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,4TMS,isomer #25	C[C@]12CCC3C4=C(C=C(O)C(O[Si](C)(C)C)=C4SC[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)CCC3C1CCC2=O	5184.1	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,4TMS,isomer #26	C[C@]12CCC3C4=C(C=C(O)C(O[Si](C)(C)C)=C4SC[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)CCC3C1CCC2=O	4991.2	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,4TMS,isomer #27	C[C@]12CCC3C4=C(C=C(O)C(O[Si](C)(C)C)=C4SC[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)CCC3C1CCC2=O	4933.9	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,4TMS,isomer #28	C[C@]12CCC3C4=C(C=C(O)C(O)=C4SC[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)CCC3C1CC=C2O[Si](C)(C)C	4874.6	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,4TMS,isomer #29	C[C@]12CCC3C4=C(C=C(O)C(O)=C4SC[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)CCC3C1CC=C2O[Si](C)(C)C	4793.7	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,4TMS,isomer #3	C[C@]12CCC3C4=C(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O)CCC3C1CCC2=O	5098.1	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,4TMS,isomer #30	C[C@]12CCC3C4=C(C=C(O)C(O)=C4SC[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)CCC3C1CC=C2O[Si](C)(C)C	4786.9	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,4TMS,isomer #31	C[C@]12CCC3C4=C(C=C(O)C(O)=C4SC[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)CCC3C1CCC2=O	4995.2	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,4TMS,isomer #32	C[C@]12CCC3C4=C(C=C(O)C(O)=C4SC[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)CCC3C1CCC2=O	5151.8	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,4TMS,isomer #33	C[C@]12CCC3C4=C(C=C(O)C(O)=C4SC[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)CCC3C1CCC2=O	4984.1	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,4TMS,isomer #34	C[C@]12CCC3C4=C(C=C(O)C(O)=C4SC[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)CCC3C1CCC2=O	4929.9	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,4TMS,isomer #35	C[C@]12CCC3C4=C(C=C(O)C(O)=C4SC[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)CCC3C1CC=C2O[Si](C)(C)C	4888.7	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,4TMS,isomer #36	C[C@]12CCC3C4=C(C=C(O)C(O)=C4SC[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)CCC3C1CC=C2O[Si](C)(C)C	5031.6	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,4TMS,isomer #37	C[C@]12CCC3C4=C(C=C(O)C(O)=C4SC[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)CCC3C1CC=C2O[Si](C)(C)C	4881.2	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,4TMS,isomer #38	C[C@]12CCC3C4=C(C=C(O)C(O)=C4SC[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)CCC3C1CC=C2O[Si](C)(C)C	4806.2	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,4TMS,isomer #39	C[C@]12CCC3C4=C(C=C(O)C(O)=C4SC[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)CCC3C1CCC2=O	4982.7	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,4TMS,isomer #4	C[C@]12CCC3C4=C(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4SC[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)CCC3C1CCC2=O	5004.9	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,4TMS,isomer #40	C[C@]12CCC3C4=C(C=C(O)C(O)=C4SC[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)CCC3C1CCC2=O	5177.3	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,4TMS,isomer #41	C[C@]12CCC3C4=C(C=C(O)C(O)=C4SC[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)CCC3C1CCC2=O	5134.8	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,4TMS,isomer #42	C[C@]12CCC3C4=C(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C)CCC3C1CC=C2O[Si](C)(C)C	4879.1	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,4TMS,isomer #43	C[C@]12CCC3C4=C(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C)CCC3C1CCC2=O	5115.4	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,4TMS,isomer #44	C[C@]12CCC3C4=C(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4SC[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)CCC3C1CCC2=O	5029.9	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,4TMS,isomer #45	C[C@]12CCC3C4=C(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4SC[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)CCC3C1CCC2=O	4998.0	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,4TMS,isomer #46	C[C@]12CCC3C4=C(C=C(O[Si](C)(C)C)C(O)=C4SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C)CCC3C1CC=C2O[Si](C)(C)C	4934.7	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,4TMS,isomer #47	C[C@]12CCC3C4=C(C=C(O[Si](C)(C)C)C(O)=C4SC[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)CCC3C1CC=C2O[Si](C)(C)C	4864.9	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,4TMS,isomer #48	C[C@]12CCC3C4=C(C=C(O[Si](C)(C)C)C(O)=C4SC[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)CCC3C1CC=C2O[Si](C)(C)C	4851.0	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,4TMS,isomer #49	C[C@]12CCC3C4=C(C=C(O[Si](C)(C)C)C(O)=C4SC[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)CCC3C1CCC2=O	5070.0	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,4TMS,isomer #5	C[C@]12CCC3C4=C(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4SC[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)CCC3C1CCC2=O	4973.1	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,4TMS,isomer #50	C[C@]12CCC3C4=C(C=C(O[Si](C)(C)C)C(O)=C4SC[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)CCC3C1CCC2=O	5203.4	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,4TMS,isomer #51	C[C@]12CCC3C4=C(C=C(O[Si](C)(C)C)C(O)=C4SC[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)CCC3C1CCC2=O	5046.1	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,4TMS,isomer #52	C[C@]12CCC3C4=C(C=C(O[Si](C)(C)C)C(O)=C4SC[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)CCC3C1CCC2=O	5007.9	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,4TMS,isomer #53	C[C@]12CCC3C4=C(C=C(O)C(O[Si](C)(C)C)=C4SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C)CCC3C1CC=C2O[Si](C)(C)C	4906.7	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,4TMS,isomer #54	C[C@]12CCC3C4=C(C=C(O)C(O[Si](C)(C)C)=C4SC[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)CCC3C1CC=C2O[Si](C)(C)C	4832.6	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,4TMS,isomer #55	C[C@]12CCC3C4=C(C=C(O)C(O[Si](C)(C)C)=C4SC[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)CCC3C1CC=C2O[Si](C)(C)C	4817.0	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,4TMS,isomer #56	C[C@]12CCC3C4=C(C=C(O)C(O[Si](C)(C)C)=C4SC[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)CCC3C1CCC2=O	5033.6	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,4TMS,isomer #57	C[C@]12CCC3C4=C(C=C(O)C(O[Si](C)(C)C)=C4SC[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)CCC3C1CCC2=O	5174.7	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,4TMS,isomer #58	C[C@]12CCC3C4=C(C=C(O)C(O[Si](C)(C)C)=C4SC[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)CCC3C1CCC2=O	5011.8	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,4TMS,isomer #59	C[C@]12CCC3C4=C(C=C(O)C(O[Si](C)(C)C)=C4SC[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)CCC3C1CCC2=O	4972.8	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,4TMS,isomer #6	C[C@]12CCC3C4=C(C=C(O[Si](C)(C)C)C(O)=C4SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)CCC3C1CC=C2O[Si](C)(C)C	4845.0	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,4TMS,isomer #60	C[C@]12CCC3C4=C(C=C(O)C(O)=C4SC[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)CCC3C1CC=C2O[Si](C)(C)C	4904.2	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,4TMS,isomer #61	C[C@]12CCC3C4=C(C=C(O)C(O)=C4SC[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)CCC3C1CC=C2O[Si](C)(C)C	5024.9	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,4TMS,isomer #62	C[C@]12CCC3C4=C(C=C(O)C(O)=C4SC[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)CCC3C1CC=C2O[Si](C)(C)C	4900.0	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,4TMS,isomer #63	C[C@]12CCC3C4=C(C=C(O)C(O)=C4SC[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)CCC3C1CC=C2O[Si](C)(C)C	4847.8	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,4TMS,isomer #64	C[C@]12CCC3C4=C(C=C(O)C(O)=C4SC[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)CCC3C1CCC2=O	5015.0	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,4TMS,isomer #65	C[C@]12CCC3C4=C(C=C(O)C(O)=C4SC[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)CCC3C1CCC2=O	5153.4	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,4TMS,isomer #66	C[C@]12CCC3C4=C(C=C(O)C(O)=C4SC[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)CCC3C1CCC2=O	5132.4	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,4TMS,isomer #67	C[C@]12CCC3C4=C(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)NCC(=O)O)CCC3C1CC=C2O[Si](C)(C)C	4982.6	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,4TMS,isomer #68	C[C@]12CCC3C4=C(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4SC[C@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C)CCC3C1CC=C2O[Si](C)(C)C	4893.9	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,4TMS,isomer #69	C[C@]12CCC3C4=C(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C)CCC3C1CC=C2O[Si](C)(C)C	4876.4	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,4TMS,isomer #7	C[C@]12CCC3C4=C(C=C(O[Si](C)(C)C)C(O)=C4SC[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)CCC3C1CCC2=O	5061.3	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,4TMS,isomer #70	C[C@]12CCC3C4=C(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4SC[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)CCC3C1CCC2=O	5105.6	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,4TMS,isomer #71	C[C@]12CCC3C4=C(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4SC[C@@H](NC(=O)CC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O)CCC3C1CCC2=O	5234.9	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,4TMS,isomer #72	C[C@]12CCC3C4=C(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4SC[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)CCC3C1CCC2=O	5072.4	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,4TMS,isomer #73	C[C@]12CCC3C4=C(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4SC[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)CCC3C1CCC2=O	5023.9	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,4TMS,isomer #74	C[C@]12CCC3C4=C(C=C(O)C(O[Si](C)(C)C)=C4SC[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)CCC3C1CC=C2O[Si](C)(C)C	4903.4	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,4TMS,isomer #75	C[C@]12CCC3C4=C(C=C(O)C(O[Si](C)(C)C)=C4SC[C@@H](NC(=O)CC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O)CCC3C1CC=C2O[Si](C)(C)C	5039.8	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,4TMS,isomer #76	C[C@]12CCC3C4=C(C=C(O)C(O[Si](C)(C)C)=C4SC[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)CCC3C1CC=C2O[Si](C)(C)C	4894.2	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,4TMS,isomer #77	C[C@]12CCC3C4=C(C=C(O)C(O[Si](C)(C)C)=C4SC[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)CCC3C1CC=C2O[Si](C)(C)C	4837.7	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,4TMS,isomer #78	C[C@]12CCC3C4=C(C=C(O)C(O[Si](C)(C)C)=C4SC[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)CCC3C1CCC2=O	5010.5	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,4TMS,isomer #79	C[C@]12CCC3C4=C(C=C(O)C(O[Si](C)(C)C)=C4SC[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)CCC3C1CCC2=O	5164.1	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,4TMS,isomer #8	C[C@]12CCC3C4=C(C=C(O[Si](C)(C)C)C(O)=C4SC[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)CCC3C1CCC2=O	4982.3	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,4TMS,isomer #80	C[C@]12CCC3C4=C(C=C(O)C(O[Si](C)(C)C)=C4SC[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)CCC3C1CCC2=O	5132.8	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,4TMS,isomer #81	C[C@]12CCC3C4=C(C=C(O[Si](C)(C)C)C(O)=C4SC[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)CCC3C1CC=C2O[Si](C)(C)C	4935.5	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,4TMS,isomer #82	C[C@]12CCC3C4=C(C=C(O[Si](C)(C)C)C(O)=C4SC[C@@H](NC(=O)CC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O)CCC3C1CC=C2O[Si](C)(C)C	5068.5	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,4TMS,isomer #83	C[C@]12CCC3C4=C(C=C(O[Si](C)(C)C)C(O)=C4SC[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)CCC3C1CC=C2O[Si](C)(C)C	4925.6	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,4TMS,isomer #84	C[C@]12CCC3C4=C(C=C(O[Si](C)(C)C)C(O)=C4SC[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)CCC3C1CC=C2O[Si](C)(C)C	4868.0	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,4TMS,isomer #85	C[C@]12CCC3C4=C(C=C(O[Si](C)(C)C)C(O)=C4SC[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)CCC3C1CCC2=O	5040.9	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,4TMS,isomer #86	C[C@]12CCC3C4=C(C=C(O[Si](C)(C)C)C(O)=C4SC[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)CCC3C1CCC2=O	5200.3	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,4TMS,isomer #87	C[C@]12CCC3C4=C(C=C(O[Si](C)(C)C)C(O)=C4SC[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)CCC3C1CCC2=O	5164.8	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,4TMS,isomer #88	C[C@]12CCC3C4=C(C=C(O)C(O)=C4SC[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)CCC3C1CC=C2O[Si](C)(C)C	4913.3	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,4TMS,isomer #89	C[C@]12CCC3C4=C(C=C(O)C(O)=C4SC[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)CCC3C1CC=C2O[Si](C)(C)C	5057.6	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,4TMS,isomer #9	C[C@]12CCC3C4=C(C=C(O[Si](C)(C)C)C(O)=C4SC[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)CCC3C1CCC2=O	4969.1	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,4TMS,isomer #90	C[C@]12CCC3C4=C(C=C(O)C(O)=C4SC[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)CCC3C1CC=C2O[Si](C)(C)C	5038.5	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,4TMS,isomer #91	C[C@]12CCC3C4=C(C=C(O)C(O)=C4SC[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)CCC3C1CCC2=O	5145.3	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](N)CCC(=O)N[C@H](CSC1=C(O)C(O)=CC2=C1C1CC[C@]3(C)C(=O)CCC3C1CC2)C(=O)NCC(=O)O	5460.8	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)[C@@H](CSC1=C(O)C(O)=CC2=C1C1CC[C@]3(C)C(=O)CCC3C1CC2)NC(=O)CC[C@@H](N)C(=O)O	5515.6	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2CCC3C(CC[C@]4(C)C(=O)CCC34)C2=C1SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O	5492.7	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O)=C1O)C1CC[C@]3(C)C(=O)CCC3C1CC2	5529.3	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CCC2C3CCC4=CC(O)=C(O)C(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O)=C4C3CC[C@]12C	5437.1	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@H](CCC(=O)N[C@H](CSC1=C(O)C(O)=CC2=C1C1CC[C@]3(C)C(=O)CCC3C1CC2)C(=O)NCC(=O)O)C(=O)O	5542.8	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(=O)CC[C@@H](N)C(=O)O)[C@H](CSC1=C(O)C(O)=CC2=C1C1CC[C@]3(C)C(=O)CCC3C1CC2)C(=O)NCC(=O)O	5497.2	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,1TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)[C@@H](CSC1=C(O)C(O)=CC2=C1C1CC[C@]3(C)C(=O)CCC3C1CC2)NC(=O)CC[C@@H](N)C(=O)O	5475.0	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](N)CCC(=O)N[C@H](CSC1=C(O[Si](C)(C)C(C)(C)C)C(O)=CC2=C1C1CC[C@]3(C)C(=O)CCC3C1CC2)C(=O)NCC(=O)O	5569.4	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)[C@@H](CSC1=C(O)C(O)=CC2=C1C1CC[C@]3(C)C(O[Si](C)(C)C(C)(C)C)=CCC3C1CC2)NC(=O)CC[C@@H](N)C(=O)O	5521.9	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N[C@H](CCC(=O)N[C@H](CSC1=C(O)C(O)=CC2=C1C1CC[C@]3(C)C(=O)CCC3C1CC2)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	5671.8	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)[C@@H](CSC1=C(O)C(O)=CC2=C1C1CC[C@]3(C)C(=O)CCC3C1CC2)NC(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C(C)(C)C	5571.3	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)[C@@H](CSC1=C(O)C(O)=CC2=C1C1CC[C@]3(C)C(=O)CCC3C1CC2)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C(C)(C)C	5598.2	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O)=C1O[Si](C)(C)C(C)(C)C)C1CC[C@]3(C)C(=O)CCC3C1CC2	5633.5	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CCC2C3CCC4=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O)=C4C3CC[C@]12C	5504.7	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N[C@H](CCC(=O)N[C@H](CSC1=C(O[Si](C)(C)C(C)(C)C)C(O)=CC2=C1C1CC[C@]3(C)C(=O)CCC3C1CC2)C(=O)NCC(=O)O)C(=O)O	5664.4	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2CCC3C(CC[C@]4(C)C(=O)CCC34)C2=C1SC[C@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C(C)(C)C	5606.2	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2CCC3C(CC[C@]4(C)C(=O)CCC34)C2=C1SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	5571.2	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O)=C4C3CC[C@]12C	5544.8	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H](N)CCC(=O)N[C@H](CSC1=C(O)C(O[Si](C)(C)C(C)(C)C)=CC2=C1C1CC[C@]3(C)C(=O)CCC3C1CC2)C(=O)NCC(=O)O	5611.4	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)N[C@H](CCC(=O)N[C@H](CSC1=C(O)C(O[Si](C)(C)C(C)(C)C)=CC2=C1C1CC[C@]3(C)C(=O)CCC3C1CC2)C(=O)NCC(=O)O)C(=O)O	5712.5	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC2=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)=C1O)C1CC[C@]3(C)C(=O)CCC3C1CC2	5647.7	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,2TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC2=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)=C1O)C1CC[C@]3(C)C(=O)CCC3C1CC2	5604.3	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,2TBDMS,isomer #23	CC(C)(C)[Si](C)(C)N[C@H](CCC(=O)N[C@H](CSC1=C(O)C(O)=CC2=C1C1CC[C@]3(C)C(O[Si](C)(C)C(C)(C)C)=CCC3C1CC2)C(=O)NCC(=O)O)C(=O)O	5586.7	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,2TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CCC2C3CCC4=CC(O)=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)=C4C3CC[C@]12C	5504.5	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,2TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CCC2C3CCC4=CC(O)=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)=C4C3CC[C@]12C	5491.3	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,2TBDMS,isomer #26	CC(C)(C)[Si](C)(C)N([C@H](CCC(=O)N[C@H](CSC1=C(O)C(O)=CC2=C1C1CC[C@]3(C)C(=O)CCC3C1CC2)C(=O)NCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	5793.1	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,2TBDMS,isomer #27	CC(C)(C)[Si](C)(C)N[C@H](CCC(=O)N([C@H](CSC1=C(O)C(O)=CC2=C1C1CC[C@]3(C)C(=O)CCC3C1CC2)C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O	5664.7	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,2TBDMS,isomer #28	CC(C)(C)[Si](C)(C)N[C@H](CCC(=O)N[C@H](CSC1=C(O)C(O)=CC2=C1C1CC[C@]3(C)C(=O)CCC3C1CC2)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O	5629.6	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,2TBDMS,isomer #29	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)[C@@H](CSC1=C(O)C(O)=CC2=C1C1CC[C@]3(C)C(=O)CCC3C1CC2)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C(C)(C)C	5545.6	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)[C@@H](CSC1=C(O)C(O)=CC2=C1C1CC[C@]3(C)C(=O)CCC3C1CC2)NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C(C)(C)C	5561.2	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](N)CCC(=O)N[C@H](CSC1=C(O)C(O)=CC2=C1C1CC[C@]3(C)C(O[Si](C)(C)C(C)(C)C)=CCC3C1CC2)C(=O)NCC(=O)O	5475.8	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N[C@H](CCC(=O)N[C@H](CSC1=C(O)C(O)=CC2=C1C1CC[C@]3(C)C(=O)CCC3C1CC2)C(=O)NCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	5632.6	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H](N)CCC(=O)N([C@H](CSC1=C(O)C(O)=CC2=C1C1CC[C@]3(C)C(=O)CCC3C1CC2)C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C	5551.2	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H](N)CCC(=O)N[C@H](CSC1=C(O)C(O)=CC2=C1C1CC[C@]3(C)C(=O)CCC3C1CC2)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	5528.2	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)[C@@H](CSC1=C(O[Si](C)(C)C(C)(C)C)C(O)=CC2=C1C1CC[C@]3(C)C(=O)CCC3C1CC2)NC(=O)CC[C@@H](N)C(=O)O	5596.9	Semi standard non polar	33892256
2-Hydroxyestrone-1-S-glutathione,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)[C@@H](CSC1=C(O)C(O[Si](C)(C)C(C)(C)C)=CC2=C1C1CC[C@]3(C)C(=O)CCC3C1CC2)NC(=O)CC[C@@H](N)C(=O)O	5638.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hydroxyestrone-1-S-glutathione GC-MS (Non-derivatized) - 70eV, Positive	splash10-029g-2100490000-254b008aaf38f7779e55	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hydroxyestrone-1-S-glutathione GC-MS (1 TMS) - 70eV, Positive	splash10-014s-5100169000-5746acf6150e773e4e91	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hydroxyestrone-1-S-glutathione GC-MS ("2-Hydroxyestrone-1-S-glutathione,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hydroxyestrone-1-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 - 2-Hydroxyestrone-1-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 - 2-Hydroxyestrone-1-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 - 2-Hydroxyestrone-1-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 - 2-Hydroxyestrone-1-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 - 2-Hydroxyestrone-1-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 - 2-Hydroxyestrone-1-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 - 2-Hydroxyestrone-1-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 - 2-Hydroxyestrone-1-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 - 2-Hydroxyestrone-1-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 - 2-Hydroxyestrone-1-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 - 2-Hydroxyestrone-1-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 - 2-Hydroxyestrone-1-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 - 2-Hydroxyestrone-1-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 - 2-Hydroxyestrone-1-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 - 2-Hydroxyestrone-1-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 - 2-Hydroxyestrone-1-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 - 2-Hydroxyestrone-1-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 - 2-Hydroxyestrone-1-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 - 2-Hydroxyestrone-1-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 - 2-Hydroxyestrone-1-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 - 2-Hydroxyestrone-1-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 - 2-Hydroxyestrone-1-S-glutathione 10V, Positive-QTOF	splash10-00fv-1010290000-3327f02ddf2dc80e2b81	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyestrone-1-S-glutathione 20V, Positive-QTOF	splash10-07g1-8114890000-921e5588b365b1735d83	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyestrone-1-S-glutathione 40V, Positive-QTOF	splash10-0a6r-8595210000-86feeb6bf8133499cd4e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyestrone-1-S-glutathione 10V, Negative-QTOF	splash10-00r6-0024090000-b6e7489aa94b1f7c15bf	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyestrone-1-S-glutathione 20V, Negative-QTOF	splash10-014i-0049010000-ca91b626a03514e124fc	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyestrone-1-S-glutathione 40V, Negative-QTOF	splash10-00r5-3933000000-faf6af1383fd365058ec	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyestrone-1-S-glutathione 10V, Negative-QTOF	splash10-006x-0010090000-892c81822b7cab81b3c7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyestrone-1-S-glutathione 20V, Negative-QTOF	splash10-002f-3960120000-fe6b89da697bf5a063ca	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyestrone-1-S-glutathione 40V, Negative-QTOF	splash10-0006-9830000000-27ff41e4ffd01096fb01	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyestrone-1-S-glutathione 10V, Positive-QTOF	splash10-006x-0001390000-cd4bf0110147aaeac585	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyestrone-1-S-glutathione 20V, Positive-QTOF	splash10-0092-1232940000-792818b18c3625e3c5ea	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyestrone-1-S-glutathione 40V, Positive-QTOF	splash10-001j-9534720000-c25ab2dad66cdded0ec2	2021-09-22	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

FDB029154

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

53481501

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 2-Hydroxyestrone-1-S-glutathione (HMDB0012623)

MOL for HMDB0012623 (2-Hydroxyestrone-1-S-glutathione)

3D MOL for HMDB0012623 (2-Hydroxyestrone-1-S-glutathione)

3D SDF for HMDB0012623 (2-Hydroxyestrone-1-S-glutathione)

3D-SDF for HMDB0012623 (2-Hydroxyestrone-1-S-glutathione)

PDB for HMDB0012623 (2-Hydroxyestrone-1-S-glutathione)

3D PDB for HMDB0012623 (2-Hydroxyestrone-1-S-glutathione)

SMILES for HMDB0012623 (2-Hydroxyestrone-1-S-glutathione)

INCHI for HMDB0012623 (2-Hydroxyestrone-1-S-glutathione)

Structure for HMDB0012623 (2-Hydroxyestrone-1-S-glutathione)

3D Structure for HMDB0012623 (2-Hydroxyestrone-1-S-glutathione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes