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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-07-25 00:04:11 UTC

Update Date

2021-09-14 15:40:17 UTC

HMDB ID

HMDB0012624

Secondary Accession Numbers

HMDB12624

Metabolite Identification

Common Name

2-Hydroxyestrone-4-S-glutathione

Description

2-Hydroxyestrone-4-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
   16.5819   -3.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7696   -3.1915    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.1821   -3.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7696   -4.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9446   -4.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5321   -3.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7071   -3.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2946   -4.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7071   -5.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2946   -6.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4696   -6.0494    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.0571   -6.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2321   -6.7639    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8195   -6.0494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9945   -6.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5820   -6.7639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5820   -5.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9945   -4.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5820   -3.9060    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7570   -3.9060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9945   -3.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8195   -3.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5820   -2.4771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8195   -7.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9945   -7.4784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2321   -8.1928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8195   -8.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2321   -9.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8195  -10.3363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0571   -9.6218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7071   -6.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2946   -7.4784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5321   -6.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9446   -7.4784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9446   -6.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5321   -5.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9446   -3.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6896   -2.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3571   -1.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0245   -2.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8091   -2.1520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2 37  1  0  0  0  0
  2 40  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 36  1  0  0  0  0
  6  7  1  0  0  0  0
  6 37  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 36  2  0  0  0  0
 10 11  1  0  0  0  0
 10 31  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
M  END

HMDB0012624
     RDKit          3D
2-Hydroxyestrone-4-S-glutathione
 78 81  0  0  0  0  0  0  0  0999 V2000
   -6.7547   -0.7959    1.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5699   -1.5788    0.7981 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7245   -1.9672    1.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9937   -0.8207    2.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3120    0.0955    1.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0852   -0.4694    0.9961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4958   -1.6320    1.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3641   -2.0871    0.7958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2536   -3.2636    1.2163 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1790   -1.3981   -0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3335   -1.8625   -0.9130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3778   -0.2305   -0.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2397    0.7300   -2.0629 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3043    2.0499   -1.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6507    1.8001   -1.0738 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8029    1.1050    0.1445 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8125    1.5248    1.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4948    2.5071    0.7541 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9359    0.7867    2.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1353    1.0079    3.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4454    0.6344    2.6023 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3668   -0.7918    2.2563 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9499    1.4396    1.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0946    0.9587    0.3617 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2878    2.7770    1.7508 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4397    1.1009   -2.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0587    0.0571   -1.9285 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4563    1.6671   -3.4647 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2070    1.0255   -4.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7405   -0.3552   -4.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7767   -0.7976   -4.1268 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3791   -1.1148   -5.7851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5354    0.2051   -0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1664    1.4660   -0.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6591    1.4465   -0.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2578    0.4490    0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6639   -0.8249   -0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5521   -0.7366   -1.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0684   -2.1819   -1.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9497   -2.7179   -0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1327   -3.8571    0.2626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6938   -0.5360    2.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6379   -1.4973    1.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0165    0.0687    0.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4614   -2.3198    2.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1432   -2.8516    1.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7663   -0.1860    3.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3230   -1.1585    3.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0113    1.0134    2.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9450   -2.1451    2.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185   -3.8057    1.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7441   -1.3790   -1.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3616    2.7942   -2.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7991    2.7469   -0.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2452    2.7748   -0.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2270    0.3019    0.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8510   -0.3239    2.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0422    0.9759    3.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0207    0.3766    4.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1192    2.0775    3.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2503    0.6699    3.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7112   -0.9259    1.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0081   -1.3521    3.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1444    3.1330    1.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9404    2.5503   -3.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1156    1.6460   -5.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2722    0.9462   -4.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9275   -0.6618   -6.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8160    2.2696    0.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8378    1.7331   -1.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0309    1.2411   -1.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0024    2.5026   -0.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1305    0.9413    0.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8191   -1.4846   -0.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500   -0.4953   -2.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3591   -0.0098   -1.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0759   -2.2393   -1.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3227   -2.7418   -2.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 23 25  1  0
 15 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 12 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 37  2  1  0
 40  2  1  0
 36  5  1  0
 33  6  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  3 45  1  0
  3 46  1  0
  4 47  1  0
  4 48  1  0
  5 49  1  0
  7 50  1  0
  9 51  1  0
 11 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  1
 16 56  1  0
 19 57  1  0
 19 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  1
 22 62  1  0
 22 63  1  0
 25 64  1  0
 28 65  1  0
 29 66  1  0
 29 67  1  0
 32 68  1  0
 34 69  1  0
 34 70  1  0
 35 71  1  0
 35 72  1  0
 36 73  1  0
 37 74  1  0
 38 75  1  0
 38 76  1  0
 39 77  1  0
 39 78  1  0
M  END

  Mrv1652303102016462D          

 41 44  0  0  1  0            999 V2000
   16.5819   -3.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7696   -3.1915    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.1821   -3.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7696   -4.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9446   -4.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5321   -3.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7071   -3.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2946   -4.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7071   -5.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2946   -6.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4696   -6.0494    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.0571   -6.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2321   -6.7639    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8195   -6.0494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9945   -6.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5820   -6.7639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5820   -5.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9945   -4.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5820   -3.9060    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7570   -3.9060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9945   -3.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8195   -3.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5820   -2.4771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8195   -7.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9945   -7.4784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2321   -8.1928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8195   -8.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2321   -9.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8195  -10.3363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0571   -9.6218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7071   -6.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2946   -7.4784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5321   -6.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9446   -7.4784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9446   -6.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5321   -5.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9446   -3.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6896   -2.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3571   -1.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0245   -2.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8091   -2.1520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2 37  1  0  0  0  0
  2 40  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 36  1  0  0  0  0
  6  7  1  0  0  0  0
  6 37  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 36  2  0  0  0  0
 10 11  1  0  0  0  0
 10 31  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0012624

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@]12CCC3C(CCC4=C3C=C(O)C(O)=C4SC[C@@H](NC(=O)CC[C@@H](N)C(O)=O)C(=O)NCC(O)=O)C1CCC2=O

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

> <INCHI_KEY>
ZKSQMGPMDHYFMB-GEAYSQNSSA-N

> <FORMULA>
C28H37N3O9S

> <MOLECULAR_WEIGHT>
591.673

> <EXACT_MASS>
591.225050487

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
61.79303846023221

> <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-6-yl]sulfanyl}ethyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-0.84

> <JCHEM_LOGP>
-1.1531970608101174

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.238483005677737

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7218717378141193

> <JCHEM_PKA_STRONGEST_BASIC>
9.123220258637884

> <JCHEM_POLAR_SURFACE_AREA>
216.34999999999997

> <JCHEM_REFRACTIVITY>
148.69639999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.17e-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-6-yl]sulfanyl}ethyl]carbamoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0012624
     RDKit          3D
2-Hydroxyestrone-4-S-glutathione
 78 81  0  0  0  0  0  0  0  0999 V2000
   -6.7547   -0.7959    1.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5699   -1.5788    0.7981 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7245   -1.9672    1.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9937   -0.8207    2.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3120    0.0955    1.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0852   -0.4694    0.9961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4958   -1.6320    1.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3641   -2.0871    0.7958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2536   -3.2636    1.2163 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1790   -1.3981   -0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3335   -1.8625   -0.9130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3778   -0.2305   -0.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2397    0.7300   -2.0629 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3043    2.0499   -1.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6507    1.8001   -1.0738 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8029    1.1050    0.1445 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8125    1.5248    1.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4948    2.5071    0.7541 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9359    0.7867    2.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1353    1.0079    3.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4454    0.6344    2.6023 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3668   -0.7918    2.2563 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9499    1.4396    1.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0946    0.9587    0.3617 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2878    2.7770    1.7508 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4397    1.1009   -2.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0587    0.0571   -1.9285 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4563    1.6671   -3.4647 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2070    1.0255   -4.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7405   -0.3552   -4.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7767   -0.7976   -4.1268 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3791   -1.1148   -5.7851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5354    0.2051   -0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1664    1.4660   -0.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6591    1.4465   -0.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2578    0.4490    0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6639   -0.8249   -0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5521   -0.7366   -1.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0684   -2.1819   -1.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9497   -2.7179   -0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1327   -3.8571    0.2626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6938   -0.5360    2.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6379   -1.4973    1.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0165    0.0687    0.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4614   -2.3198    2.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1432   -2.8516    1.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7663   -0.1860    3.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3230   -1.1585    3.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0113    1.0134    2.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9450   -2.1451    2.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185   -3.8057    1.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7441   -1.3790   -1.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3616    2.7942   -2.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7991    2.7469   -0.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2452    2.7748   -0.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2270    0.3019    0.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8510   -0.3239    2.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0422    0.9759    3.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0207    0.3766    4.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1192    2.0775    3.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2503    0.6699    3.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7112   -0.9259    1.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0081   -1.3521    3.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1444    3.1330    1.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9404    2.5503   -3.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1156    1.6460   -5.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2722    0.9462   -4.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9275   -0.6618   -6.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8160    2.2696    0.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8378    1.7331   -1.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0309    1.2411   -1.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0024    2.5026   -0.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1305    0.9413    0.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8191   -1.4846   -0.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500   -0.4953   -2.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3591   -0.0098   -1.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0759   -2.2393   -1.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3227   -2.7418   -2.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 23 25  1  0
 15 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 12 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 37  2  1  0
 40  2  1  0
 36  5  1  0
 33  6  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  3 45  1  0
  3 46  1  0
  4 47  1  0
  4 48  1  0
  5 49  1  0
  7 50  1  0
  9 51  1  0
 11 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  1
 16 56  1  0
 19 57  1  0
 19 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  1
 22 62  1  0
 22 63  1  0
 25 64  1  0
 28 65  1  0
 29 66  1  0
 29 67  1  0
 32 68  1  0
 34 69  1  0
 34 70  1  0
 35 71  1  0
 35 72  1  0
 36 73  1  0
 37 74  1  0
 38 75  1  0
 38 76  1  0
 39 77  1  0
 39 78  1  0
M  END

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  C   UNK     0      30.953  -5.688   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      29.437  -5.957   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      30.207  -7.291   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      29.437  -8.625   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      27.897  -8.625   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      27.127  -7.291   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      25.587  -7.291   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.817  -8.625   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.587  -9.959   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      24.817 -11.292   0.000  0.00  0.00           C+0
HETATM   11  S   UNK     0      23.277 -11.292   0.000  0.00  0.00           S+0
HETATM   12  C   UNK     0      22.507 -12.626   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.967 -12.626   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      20.196 -11.292   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      18.656 -11.292   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      17.886 -12.626   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      17.886  -9.959   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.656  -8.625   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.886  -7.291   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      16.346  -7.291   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      18.656  -5.957   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      20.196  -5.957   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      17.886  -4.624   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      20.196 -13.960   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      18.656 -13.960   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0      20.967 -15.293   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      20.196 -16.627   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      20.967 -17.961   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      20.196 -19.294   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      22.507 -17.961   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      25.587 -12.626   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      24.817 -13.960   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      27.127 -12.626   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      27.897 -13.960   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      27.897 -11.292   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      27.127  -9.959   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      27.897  -5.957   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      27.421  -4.493   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      28.667  -3.588   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      29.912  -4.493   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      31.377  -4.017   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   31                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   24                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   13   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   10   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36    5    9   35                                                  
CONECT   37    2    6   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40    2   39   41                                                  
CONECT   41   40                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END

COMPND    HMDB0012624
HETATM    1  C1  UNL     1      -6.755  -0.796   1.254  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.570  -1.579   0.798  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.725  -1.967   1.982  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.994  -0.821   2.574  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.312   0.096   1.614  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.085  -0.469   0.996  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.496  -1.632   1.431  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.364  -2.087   0.796  1.00  0.00           C  
HETATM    9  O1  UNL     1       0.254  -3.264   1.216  1.00  0.00           O  
HETATM   10  C9  UNL     1       0.179  -1.398  -0.260  1.00  0.00           C  
HETATM   11  O2  UNL     1       1.333  -1.863  -0.913  1.00  0.00           O  
HETATM   12  C10 UNL     1      -0.378  -0.230  -0.726  1.00  0.00           C  
HETATM   13  S1  UNL     1       0.240   0.730  -2.063  1.00  0.00           S  
HETATM   14  C11 UNL     1       1.304   2.050  -1.614  1.00  0.00           C  
HETATM   15  C12 UNL     1       2.651   1.800  -1.074  1.00  0.00           C  
HETATM   16  N1  UNL     1       2.803   1.105   0.144  1.00  0.00           N  
HETATM   17  C13 UNL     1       3.813   1.525   1.106  1.00  0.00           C  
HETATM   18  O3  UNL     1       4.495   2.507   0.754  1.00  0.00           O  
HETATM   19  C14 UNL     1       3.936   0.787   2.348  1.00  0.00           C  
HETATM   20  C15 UNL     1       5.135   1.008   3.194  1.00  0.00           C  
HETATM   21  C16 UNL     1       6.445   0.634   2.602  1.00  0.00           C  
HETATM   22  N2  UNL     1       6.367  -0.792   2.256  1.00  0.00           N  
HETATM   23  C17 UNL     1       6.950   1.440   1.515  1.00  0.00           C  
HETATM   24  O4  UNL     1       7.095   0.959   0.362  1.00  0.00           O  
HETATM   25  O5  UNL     1       7.288   2.777   1.751  1.00  0.00           O  
HETATM   26  C18 UNL     1       3.440   1.101  -2.168  1.00  0.00           C  
HETATM   27  O6  UNL     1       4.059   0.057  -1.928  1.00  0.00           O  
HETATM   28  N3  UNL     1       3.456   1.667  -3.465  1.00  0.00           N  
HETATM   29  C19 UNL     1       4.207   1.026  -4.519  1.00  0.00           C  
HETATM   30  C20 UNL     1       3.740  -0.355  -4.797  1.00  0.00           C  
HETATM   31  O7  UNL     1       2.777  -0.798  -4.127  1.00  0.00           O  
HETATM   32  O8  UNL     1       4.379  -1.115  -5.785  1.00  0.00           O  
HETATM   33  C21 UNL     1      -1.535   0.205  -0.052  1.00  0.00           C  
HETATM   34  C22 UNL     1      -2.166   1.466  -0.511  1.00  0.00           C  
HETATM   35  C23 UNL     1      -3.659   1.447  -0.473  1.00  0.00           C  
HETATM   36  C24 UNL     1      -4.258   0.449   0.465  1.00  0.00           C  
HETATM   37  C25 UNL     1      -4.664  -0.825  -0.161  1.00  0.00           C  
HETATM   38  C26 UNL     1      -5.552  -0.737  -1.364  1.00  0.00           C  
HETATM   39  C27 UNL     1      -6.068  -2.182  -1.446  1.00  0.00           C  
HETATM   40  C28 UNL     1      -5.950  -2.718  -0.063  1.00  0.00           C  
HETATM   41  O9  UNL     1      -6.133  -3.857   0.263  1.00  0.00           O  
HETATM   42  H1  UNL     1      -6.694  -0.536   2.337  1.00  0.00           H  
HETATM   43  H2  UNL     1      -7.638  -1.497   1.190  1.00  0.00           H  
HETATM   44  H3  UNL     1      -7.016   0.069   0.641  1.00  0.00           H  
HETATM   45  H4  UNL     1      -5.461  -2.320   2.765  1.00  0.00           H  
HETATM   46  H5  UNL     1      -4.143  -2.852   1.723  1.00  0.00           H  
HETATM   47  H6  UNL     1      -4.766  -0.186   3.105  1.00  0.00           H  
HETATM   48  H7  UNL     1      -3.323  -1.159   3.360  1.00  0.00           H  
HETATM   49  H8  UNL     1      -3.011   1.013   2.157  1.00  0.00           H  
HETATM   50  H9  UNL     1      -1.945  -2.145   2.265  1.00  0.00           H  
HETATM   51  H10 UNL     1      -0.119  -3.806   1.998  1.00  0.00           H  
HETATM   52  H11 UNL     1       1.744  -1.379  -1.681  1.00  0.00           H  
HETATM   53  H12 UNL     1       1.362   2.794  -2.490  1.00  0.00           H  
HETATM   54  H13 UNL     1       0.799   2.747  -0.829  1.00  0.00           H  
HETATM   55  H14 UNL     1       3.245   2.775  -0.958  1.00  0.00           H  
HETATM   56  H15 UNL     1       2.227   0.302   0.404  1.00  0.00           H  
HETATM   57  H16 UNL     1       3.851  -0.324   2.125  1.00  0.00           H  
HETATM   58  H17 UNL     1       3.042   0.976   3.036  1.00  0.00           H  
HETATM   59  H18 UNL     1       5.021   0.377   4.129  1.00  0.00           H  
HETATM   60  H19 UNL     1       5.119   2.078   3.527  1.00  0.00           H  
HETATM   61  H20 UNL     1       7.250   0.670   3.415  1.00  0.00           H  
HETATM   62  H21 UNL     1       5.711  -0.926   1.444  1.00  0.00           H  
HETATM   63  H22 UNL     1       6.008  -1.352   3.043  1.00  0.00           H  
HETATM   64  H23 UNL     1       8.144   3.133   1.337  1.00  0.00           H  
HETATM   65  H24 UNL     1       2.940   2.550  -3.700  1.00  0.00           H  
HETATM   66  H25 UNL     1       4.116   1.646  -5.444  1.00  0.00           H  
HETATM   67  H26 UNL     1       5.272   0.946  -4.196  1.00  0.00           H  
HETATM   68  H27 UNL     1       4.927  -0.662  -6.509  1.00  0.00           H  
HETATM   69  H28 UNL     1      -1.816   2.270   0.191  1.00  0.00           H  
HETATM   70  H29 UNL     1      -1.838   1.733  -1.541  1.00  0.00           H  
HETATM   71  H30 UNL     1      -4.031   1.241  -1.519  1.00  0.00           H  
HETATM   72  H31 UNL     1      -4.002   2.503  -0.276  1.00  0.00           H  
HETATM   73  H32 UNL     1      -5.131   0.941   0.951  1.00  0.00           H  
HETATM   74  H33 UNL     1      -3.819  -1.485  -0.406  1.00  0.00           H  
HETATM   75  H34 UNL     1      -4.950  -0.495  -2.262  1.00  0.00           H  
HETATM   76  H35 UNL     1      -6.359  -0.010  -1.308  1.00  0.00           H  
HETATM   77  H36 UNL     1      -7.076  -2.239  -1.862  1.00  0.00           H  
HETATM   78  H37 UNL     1      -5.323  -2.742  -2.073  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3   37   40
CONECT    3    4   45   46
CONECT    4    5   47   48
CONECT    5    6   36   49
CONECT    6    7    7   33
CONECT    7    8   50
CONECT    8    9   10   10
CONECT    9   51
CONECT   10   11   12
CONECT   11   52
CONECT   12   13   33   33
CONECT   13   14
CONECT   14   15   53   54
CONECT   15   16   26   55
CONECT   16   17   56
CONECT   17   18   18   19
CONECT   19   20   57   58
CONECT   20   21   59   60
CONECT   21   22   23   61
CONECT   22   62   63
CONECT   23   24   24   25
CONECT   25   64
CONECT   26   27   27   28
CONECT   28   29   65
CONECT   29   30   66   67
CONECT   30   31   31   32
CONECT   32   68
CONECT   33   34
CONECT   34   35   69   70
CONECT   35   36   71   72
CONECT   36   37   73
CONECT   37   38   74
CONECT   38   39   75   76
CONECT   39   40   77   78
CONECT   40   41   41
END

HMDB0012624
     RDKit          3D
2-Hydroxyestrone-4-S-glutathione
 78 81  0  0  0  0  0  0  0  0999 V2000
   -6.7547   -0.7959    1.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5699   -1.5788    0.7981 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7245   -1.9672    1.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9937   -0.8207    2.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3120    0.0955    1.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0852   -0.4694    0.9961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4958   -1.6320    1.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3641   -2.0871    0.7958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2536   -3.2636    1.2163 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1790   -1.3981   -0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3335   -1.8625   -0.9130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3778   -0.2305   -0.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2397    0.7300   -2.0629 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3043    2.0499   -1.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6507    1.8001   -1.0738 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8029    1.1050    0.1445 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8125    1.5248    1.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4948    2.5071    0.7541 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9359    0.7867    2.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1353    1.0079    3.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4454    0.6344    2.6023 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3668   -0.7918    2.2563 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9499    1.4396    1.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0946    0.9587    0.3617 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2878    2.7770    1.7508 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4397    1.1009   -2.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0587    0.0571   -1.9285 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4563    1.6671   -3.4647 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2070    1.0255   -4.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7405   -0.3552   -4.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7767   -0.7976   -4.1268 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3791   -1.1148   -5.7851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5354    0.2051   -0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1664    1.4660   -0.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6591    1.4465   -0.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2578    0.4490    0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6639   -0.8249   -0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5521   -0.7366   -1.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0684   -2.1819   -1.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9497   -2.7179   -0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1327   -3.8571    0.2626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6938   -0.5360    2.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6379   -1.4973    1.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0165    0.0687    0.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4614   -2.3198    2.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1432   -2.8516    1.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7663   -0.1860    3.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3230   -1.1585    3.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0113    1.0134    2.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9450   -2.1451    2.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185   -3.8057    1.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7441   -1.3790   -1.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3616    2.7942   -2.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7991    2.7469   -0.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2452    2.7748   -0.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2270    0.3019    0.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8510   -0.3239    2.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0422    0.9759    3.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0207    0.3766    4.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1192    2.0775    3.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2503    0.6699    3.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7112   -0.9259    1.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0081   -1.3521    3.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1444    3.1330    1.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9404    2.5503   -3.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1156    1.6460   -5.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2722    0.9462   -4.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9275   -0.6618   -6.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8160    2.2696    0.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8378    1.7331   -1.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0309    1.2411   -1.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0024    2.5026   -0.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1305    0.9413    0.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8191   -1.4846   -0.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500   -0.4953   -2.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3591   -0.0098   -1.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0759   -2.2393   -1.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3227   -2.7418   -2.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 23 25  1  0
 15 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 12 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 37  2  1  0
 40  2  1  0
 36  5  1  0
 33  6  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  3 45  1  0
  3 46  1  0
  4 47  1  0
  4 48  1  0
  5 49  1  0
  7 50  1  0
  9 51  1  0
 11 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  1
 16 56  1  0
 19 57  1  0
 19 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  1
 22 62  1  0
 22 63  1  0
 25 64  1  0
 28 65  1  0
 29 66  1  0
 29 67  1  0
 32 68  1  0
 34 69  1  0
 34 70  1  0
 35 71  1  0
 35 72  1  0
 36 73  1  0
 37 74  1  0
 38 75  1  0
 38 76  1  0
 39 77  1  0
 39 78  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2,3-Dihydroxy-1,3,5[10]-estratriene-17-one-4-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-6-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-6-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-6-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-6-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-6-yl]sulfanyl}ethyl]carbamoyl}butanoic acid

CAS Registry Number

Not Available

SMILES

C[C@]12CCC3C(CCC4=C3C=C(O)C(O)=C4SC[C@@H](NC(=O)CC[C@@H](N)C(O)=O)C(=O)NCC(O)=O)C1CCC2=O

InChI Identifier

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

InChI Key

ZKSQMGPMDHYFMB-GEAYSQNSSA-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

Endogenous (HMDB: HMDB0012624)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.042 g/L	ALOGPS
logP	-0.84	ALOGPS
logP	-1.2	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	1.72	ChemAxon
pKa (Strongest Basic)	9.12	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	216.35 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	148.7 m³·mol⁻¹	ChemAxon
Polarizability	61.79 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]+	233.003	31661259
DarkChem	[M-H]-	220.905	31661259
DeepCCS	[M-2H]-	267.019	30932474
DeepCCS	[M+Na]+	241.476	30932474
AllCCS	[M+H]+	228.0	32859911
AllCCS	[M+H-H2O]+	227.2	32859911
AllCCS	[M+NH4]+	228.7	32859911
AllCCS	[M+Na]+	228.9	32859911
AllCCS	[M-H]-	216.9	32859911
AllCCS	[M+Na-2H]-	219.3	32859911
AllCCS	[M+HCOO]-	222.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Hydroxyestrone-4-S-glutathione	C[C@]12CCC3C(CCC4=C3C=C(O)C(O)=C4SC[C@@H](NC(=O)CC[C@@H](N)C(O)=O)C(=O)NCC(O)=O)C1CCC2=O	5649.1	Standard polar	33892256
2-Hydroxyestrone-4-S-glutathione	C[C@]12CCC3C(CCC4=C3C=C(O)C(O)=C4SC[C@@H](NC(=O)CC[C@@H](N)C(O)=O)C(=O)NCC(O)=O)C1CCC2=O	4222.7	Standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione	C[C@]12CCC3C(CCC4=C3C=C(O)C(O)=C4SC[C@@H](NC(=O)CC[C@@H](N)C(O)=O)C(=O)NCC(O)=O)C1CCC2=O	5633.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Hydroxyestrone-4-S-glutathione,1TMS,isomer #1	C[C@]12CCC3C4=CC(O[Si](C)(C)C)=C(O)C(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O)=C4CCC3C1CCC2=O	5301.2	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,1TMS,isomer #2	C[C@]12CCC3C4=CC(O)=C(O[Si](C)(C)C)C(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O)=C4CCC3C1CCC2=O	5248.5	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,1TMS,isomer #3	C[C@]12CCC3C4=CC(O)=C(O)C(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O)=C4CCC3C1CCC2=O	5198.2	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,1TMS,isomer #4	C[C@]12CCC3C4=CC(O)=C(O)C(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C)=C4CCC3C1CCC2=O	5244.3	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,1TMS,isomer #5	C[C@]12CCC3C4=CC(O)=C(O)C(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O)=C4CCC3C1CC=C2O[Si](C)(C)C	5190.8	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,1TMS,isomer #6	C[C@]12CCC3C4=CC(O)=C(O)C(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)NCC(=O)O)=C4CCC3C1CCC2=O	5318.4	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,1TMS,isomer #7	C[C@]12CCC3C4=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)=C4CCC3C1CCC2=O	5255.8	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,1TMS,isomer #8	C[C@]12CCC3C4=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)=C4CCC3C1CCC2=O	5218.5	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,2TMS,isomer #1	C[C@]12CCC3C4=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O)=C4CCC3C1CCC2=O	5194.2	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,2TMS,isomer #10	C[C@]12CCC3C4=CC(O)=C(O[Si](C)(C)C)C(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O)=C4CCC3C1CC=C2O[Si](C)(C)C	5013.9	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,2TMS,isomer #11	C[C@]12CCC3C4=CC(O)=C(O[Si](C)(C)C)C(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)NCC(=O)O)=C4CCC3C1CCC2=O	5216.5	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,2TMS,isomer #12	C[C@]12CCC3C4=CC(O)=C(O[Si](C)(C)C)C(SC[C@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C)=C4CCC3C1CCC2=O	5118.5	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,2TMS,isomer #13	C[C@]12CCC3C4=CC(O)=C(O[Si](C)(C)C)C(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C)=C4CCC3C1CCC2=O	5095.8	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,2TMS,isomer #14	C[C@]12CCC3C4=CC(O)=C(O)C(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)=C4CCC3C1CCC2=O	5077.4	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,2TMS,isomer #15	C[C@]12CCC3C4=CC(O)=C(O)C(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O)=C4CCC3C1CC=C2O[Si](C)(C)C	4981.4	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,2TMS,isomer #16	C[C@]12CCC3C4=CC(O)=C(O)C(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O)=C4CCC3C1CCC2=O	5198.1	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,2TMS,isomer #17	C[C@]12CCC3C4=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)[Si](C)(C)C)=C4CCC3C1CCC2=O	5072.9	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,2TMS,isomer #18	C[C@]12CCC3C4=CC(O)=C(O)C(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)=C4CCC3C1CCC2=O	5053.1	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,2TMS,isomer #19	C[C@]12CCC3C4=CC(O)=C(O)C(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C)=C4CCC3C1CC=C2O[Si](C)(C)C	4998.2	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,2TMS,isomer #2	C[C@]12CCC3C4=CC(O[Si](C)(C)C)=C(O)C(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O)=C4CCC3C1CCC2=O	5155.0	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,2TMS,isomer #20	C[C@]12CCC3C4=CC(O)=C(O)C(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C)=C4CCC3C1CCC2=O	5209.4	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,2TMS,isomer #21	C[C@]12CCC3C4=CC(O)=C(O)C(SC[C@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C)=C4CCC3C1CCC2=O	5103.6	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,2TMS,isomer #22	C[C@]12CCC3C4=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)[Si](C)(C)C)=C4CCC3C1CCC2=O	5099.5	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,2TMS,isomer #23	C[C@]12CCC3C4=CC(O)=C(O)C(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)NCC(=O)O)=C4CCC3C1CC=C2O[Si](C)(C)C	5135.6	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,2TMS,isomer #24	C[C@]12CCC3C4=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)=C4CCC3C1CC=C2O[Si](C)(C)C	5011.5	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,2TMS,isomer #25	C[C@]12CCC3C4=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)=C4CCC3C1CC=C2O[Si](C)(C)C	5011.2	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,2TMS,isomer #26	C[C@]12CCC3C4=CC(O)=C(O)C(SC[C@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)=C4CCC3C1CCC2=O	5210.2	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,2TMS,isomer #27	C[C@]12CCC3C4=CC(O)=C(O)C(SC[C@@H](NC(=O)CC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O)=C4CCC3C1CCC2=O	5368.5	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,2TMS,isomer #28	C[C@]12CCC3C4=CC(O)=C(O)C(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C)=C4CCC3C1CCC2=O	5182.2	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,2TMS,isomer #29	C[C@]12CCC3C4=CC(O)=C(O)C(SC[C@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C)=C4CCC3C1CCC2=O	5102.7	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,2TMS,isomer #3	C[C@]12CCC3C4=CC(O[Si](C)(C)C)=C(O)C(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C)=C4CCC3C1CCC2=O	5172.1	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,2TMS,isomer #4	C[C@]12CCC3C4=CC(O[Si](C)(C)C)=C(O)C(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O)=C4CCC3C1CC=C2O[Si](C)(C)C	5070.7	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,2TMS,isomer #5	C[C@]12CCC3C4=CC(O[Si](C)(C)C)=C(O)C(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)NCC(=O)O)=C4CCC3C1CCC2=O	5276.7	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,2TMS,isomer #6	C[C@]12CCC3C4=CC(O[Si](C)(C)C)=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)=C4CCC3C1CCC2=O	5168.5	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,2TMS,isomer #7	C[C@]12CCC3C4=CC(O[Si](C)(C)C)=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)=C4CCC3C1CCC2=O	5144.6	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,2TMS,isomer #8	C[C@]12CCC3C4=CC(O)=C(O[Si](C)(C)C)C(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O)=C4CCC3C1CCC2=O	5108.7	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,2TMS,isomer #9	C[C@]12CCC3C4=CC(O)=C(O[Si](C)(C)C)C(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C)=C4CCC3C1CCC2=O	5124.1	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,3TMS,isomer #1	C[C@]12CCC3C4=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O)=C4CCC3C1CCC2=O	5082.1	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,3TMS,isomer #10	C[C@]12CCC3C4=CC(O[Si](C)(C)C)=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)[Si](C)(C)C)=C4CCC3C1CCC2=O	5031.1	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,3TMS,isomer #11	C[C@]12CCC3C4=CC(O[Si](C)(C)C)=C(O)C(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)=C4CCC3C1CCC2=O	5010.3	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,3TMS,isomer #12	C[C@]12CCC3C4=CC(O[Si](C)(C)C)=C(O)C(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C)=C4CCC3C1CC=C2O[Si](C)(C)C	4932.8	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,3TMS,isomer #13	C[C@]12CCC3C4=CC(O[Si](C)(C)C)=C(O)C(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C)=C4CCC3C1CCC2=O	5165.8	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,3TMS,isomer #14	C[C@]12CCC3C4=CC(O[Si](C)(C)C)=C(O)C(SC[C@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C)=C4CCC3C1CCC2=O	5060.7	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,3TMS,isomer #15	C[C@]12CCC3C4=CC(O[Si](C)(C)C)=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)[Si](C)(C)C)=C4CCC3C1CCC2=O	5045.3	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,3TMS,isomer #16	C[C@]12CCC3C4=CC(O[Si](C)(C)C)=C(O)C(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)NCC(=O)O)=C4CCC3C1CC=C2O[Si](C)(C)C	5036.6	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,3TMS,isomer #17	C[C@]12CCC3C4=CC(O[Si](C)(C)C)=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)=C4CCC3C1CC=C2O[Si](C)(C)C	4940.5	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,3TMS,isomer #18	C[C@]12CCC3C4=CC(O[Si](C)(C)C)=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)=C4CCC3C1CC=C2O[Si](C)(C)C	4930.8	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,3TMS,isomer #19	C[C@]12CCC3C4=CC(O[Si](C)(C)C)=C(O)C(SC[C@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)=C4CCC3C1CCC2=O	5148.1	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,3TMS,isomer #2	C[C@]12CCC3C4=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C)=C4CCC3C1CCC2=O	5096.1	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,3TMS,isomer #20	C[C@]12CCC3C4=CC(O[Si](C)(C)C)=C(O)C(SC[C@@H](NC(=O)CC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O)=C4CCC3C1CCC2=O	5304.9	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,3TMS,isomer #21	C[C@]12CCC3C4=CC(O[Si](C)(C)C)=C(O)C(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C)=C4CCC3C1CCC2=O	5117.8	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,3TMS,isomer #22	C[C@]12CCC3C4=CC(O[Si](C)(C)C)=C(O)C(SC[C@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C)=C4CCC3C1CCC2=O	5055.9	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,3TMS,isomer #23	C[C@]12CCC3C4=CC(O)=C(O[Si](C)(C)C)C(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)=C4CCC3C1CCC2=O	5019.6	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,3TMS,isomer #24	C[C@]12CCC3C4=CC(O)=C(O[Si](C)(C)C)C(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O)=C4CCC3C1CC=C2O[Si](C)(C)C	4867.8	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,3TMS,isomer #25	C[C@]12CCC3C4=CC(O)=C(O[Si](C)(C)C)C(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O)=C4CCC3C1CCC2=O	5106.2	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,3TMS,isomer #26	C[C@]12CCC3C4=CC(O)=C(O[Si](C)(C)C)C(SC[C@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=C4CCC3C1CCC2=O	4985.0	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,3TMS,isomer #27	C[C@]12CCC3C4=CC(O)=C(O[Si](C)(C)C)C(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)=C4CCC3C1CCC2=O	4971.8	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,3TMS,isomer #28	C[C@]12CCC3C4=CC(O)=C(O[Si](C)(C)C)C(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C)=C4CCC3C1CC=C2O[Si](C)(C)C	4888.1	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,3TMS,isomer #29	C[C@]12CCC3C4=CC(O)=C(O[Si](C)(C)C)C(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C)=C4CCC3C1CCC2=O	5123.9	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,3TMS,isomer #3	C[C@]12CCC3C4=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O)=C4CCC3C1CC=C2O[Si](C)(C)C	4977.2	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,3TMS,isomer #30	C[C@]12CCC3C4=CC(O)=C(O[Si](C)(C)C)C(SC[C@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C)=C4CCC3C1CCC2=O	5012.9	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,3TMS,isomer #31	C[C@]12CCC3C4=CC(O)=C(O[Si](C)(C)C)C(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)=C4CCC3C1CCC2=O	5001.6	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,3TMS,isomer #32	C[C@]12CCC3C4=CC(O)=C(O[Si](C)(C)C)C(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)NCC(=O)O)=C4CCC3C1CC=C2O[Si](C)(C)C	4991.2	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,3TMS,isomer #33	C[C@]12CCC3C4=CC(O)=C(O[Si](C)(C)C)C(SC[C@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C)=C4CCC3C1CC=C2O[Si](C)(C)C	4892.3	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,3TMS,isomer #34	C[C@]12CCC3C4=CC(O)=C(O[Si](C)(C)C)C(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C)=C4CCC3C1CC=C2O[Si](C)(C)C	4890.0	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,3TMS,isomer #35	C[C@]12CCC3C4=CC(O)=C(O[Si](C)(C)C)C(SC[C@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)=C4CCC3C1CCC2=O	5105.7	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,3TMS,isomer #36	C[C@]12CCC3C4=CC(O)=C(O[Si](C)(C)C)C(SC[C@@H](NC(=O)CC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O)=C4CCC3C1CCC2=O	5256.0	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,3TMS,isomer #37	C[C@]12CCC3C4=CC(O)=C(O[Si](C)(C)C)C(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C)=C4CCC3C1CCC2=O	5080.6	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,3TMS,isomer #38	C[C@]12CCC3C4=CC(O)=C(O[Si](C)(C)C)C(SC[C@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C)=C4CCC3C1CCC2=O	5017.2	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,3TMS,isomer #39	C[C@]12CCC3C4=CC(O)=C(O)C(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)=C4CCC3C1CC=C2O[Si](C)(C)C	4843.4	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,3TMS,isomer #4	C[C@]12CCC3C4=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)NCC(=O)O)=C4CCC3C1CCC2=O	5205.5	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,3TMS,isomer #40	C[C@]12CCC3C4=CC(O)=C(O)C(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)=C4CCC3C1CCC2=O	5092.7	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,3TMS,isomer #41	C[C@]12CCC3C4=CC(O)=C(O)C(SC[C@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=C4CCC3C1CCC2=O	4970.3	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,3TMS,isomer #42	C[C@]12CCC3C4=CC(O)=C(O)C(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)=C4CCC3C1CCC2=O	4959.7	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,3TMS,isomer #43	C[C@]12CCC3C4=CC(O)=C(O)C(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O)=C4CCC3C1CC=C2O[Si](C)(C)C	4957.9	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,3TMS,isomer #44	C[C@]12CCC3C4=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)[Si](C)(C)C)=C4CCC3C1CC=C2O[Si](C)(C)C	4853.7	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,3TMS,isomer #45	C[C@]12CCC3C4=CC(O)=C(O)C(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)=C4CCC3C1CC=C2O[Si](C)(C)C	4853.1	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,3TMS,isomer #46	C[C@]12CCC3C4=CC(O)=C(O)C(SC[C@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=C4CCC3C1CCC2=O	5077.4	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,3TMS,isomer #47	C[C@]12CCC3C4=CC(O)=C(O)C(SC[C@@H](NC(=O)CC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O)=C4CCC3C1CCC2=O	5249.8	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,3TMS,isomer #48	C[C@]12CCC3C4=CC(O)=C(O)C(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)=C4CCC3C1CCC2=O	5058.4	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,3TMS,isomer #49	C[C@]12CCC3C4=CC(O)=C(O)C(SC[C@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=C4CCC3C1CCC2=O	4973.2	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,3TMS,isomer #5	C[C@]12CCC3C4=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(SC[C@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C)=C4CCC3C1CCC2=O	5094.7	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,3TMS,isomer #50	C[C@]12CCC3C4=CC(O)=C(O)C(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C)=C4CCC3C1CC=C2O[Si](C)(C)C	4972.2	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,3TMS,isomer #51	C[C@]12CCC3C4=CC(O)=C(O)C(SC[C@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C)=C4CCC3C1CC=C2O[Si](C)(C)C	4882.2	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,3TMS,isomer #52	C[C@]12CCC3C4=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)[Si](C)(C)C)=C4CCC3C1CC=C2O[Si](C)(C)C	4887.1	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,3TMS,isomer #53	C[C@]12CCC3C4=CC(O)=C(O)C(SC[C@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)=C4CCC3C1CCC2=O	5093.0	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,3TMS,isomer #54	C[C@]12CCC3C4=CC(O)=C(O)C(SC[C@@H](NC(=O)CC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)=C4CCC3C1CCC2=O	5238.7	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,3TMS,isomer #55	C[C@]12CCC3C4=CC(O)=C(O)C(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)=C4CCC3C1CCC2=O	5079.7	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,3TMS,isomer #56	C[C@]12CCC3C4=CC(O)=C(O)C(SC[C@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C)=C4CCC3C1CCC2=O	5022.2	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,3TMS,isomer #57	C[C@]12CCC3C4=CC(O)=C(O)C(SC[C@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)=C4CCC3C1CC=C2O[Si](C)(C)C	4984.7	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,3TMS,isomer #58	C[C@]12CCC3C4=CC(O)=C(O)C(SC[C@@H](NC(=O)CC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O)=C4CCC3C1CC=C2O[Si](C)(C)C	5137.9	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,3TMS,isomer #59	C[C@]12CCC3C4=CC(O)=C(O)C(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C)=C4CCC3C1CC=C2O[Si](C)(C)C	4979.7	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,3TMS,isomer #6	C[C@]12CCC3C4=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C)=C4CCC3C1CCC2=O	5072.2	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,3TMS,isomer #60	C[C@]12CCC3C4=CC(O)=C(O)C(SC[C@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C)=C4CCC3C1CC=C2O[Si](C)(C)C	4914.2	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,3TMS,isomer #61	C[C@]12CCC3C4=CC(O)=C(O)C(SC[C@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)=C4CCC3C1CCC2=O	5082.6	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,3TMS,isomer #62	C[C@]12CCC3C4=CC(O)=C(O)C(SC[C@H](C(=O)NCC(=O)O)N(C(=O)CC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C4CCC3C1CCC2=O	5237.3	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,3TMS,isomer #63	C[C@]12CCC3C4=CC(O)=C(O)C(SC[C@@H](NC(=O)CC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)=C4CCC3C1CCC2=O	5209.4	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,3TMS,isomer #7	C[C@]12CCC3C4=CC(O[Si](C)(C)C)=C(O)C(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)=C4CCC3C1CCC2=O	5048.5	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,3TMS,isomer #8	C[C@]12CCC3C4=CC(O[Si](C)(C)C)=C(O)C(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O)=C4CCC3C1CC=C2O[Si](C)(C)C	4907.1	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,3TMS,isomer #9	C[C@]12CCC3C4=CC(O[Si](C)(C)C)=C(O)C(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O)=C4CCC3C1CCC2=O	5150.7	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,4TMS,isomer #1	C[C@]12CCC3C4=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)=C4CCC3C1CCC2=O	5012.0	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,4TMS,isomer #10	C[C@]12CCC3C4=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)NCC(=O)O)=C4CCC3C1CC=C2O[Si](C)(C)C	4995.8	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,4TMS,isomer #11	C[C@]12CCC3C4=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(SC[C@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C)=C4CCC3C1CC=C2O[Si](C)(C)C	4896.4	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,4TMS,isomer #12	C[C@]12CCC3C4=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C)=C4CCC3C1CC=C2O[Si](C)(C)C	4881.5	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,4TMS,isomer #13	C[C@]12CCC3C4=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(SC[C@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)=C4CCC3C1CCC2=O	5113.5	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,4TMS,isomer #14	C[C@]12CCC3C4=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(SC[C@@H](NC(=O)CC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O)=C4CCC3C1CCC2=O	5251.0	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,4TMS,isomer #15	C[C@]12CCC3C4=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C)=C4CCC3C1CCC2=O	5088.0	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,4TMS,isomer #16	C[C@]12CCC3C4=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(SC[C@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C)=C4CCC3C1CCC2=O	5021.1	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,4TMS,isomer #17	C[C@]12CCC3C4=CC(O[Si](C)(C)C)=C(O)C(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)=C4CCC3C1CC=C2O[Si](C)(C)C	4839.8	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,4TMS,isomer #18	C[C@]12CCC3C4=CC(O[Si](C)(C)C)=C(O)C(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)=C4CCC3C1CCC2=O	5074.2	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,4TMS,isomer #19	C[C@]12CCC3C4=CC(O[Si](C)(C)C)=C(O)C(SC[C@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=C4CCC3C1CCC2=O	4964.2	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,4TMS,isomer #2	C[C@]12CCC3C4=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O)=C4CCC3C1CC=C2O[Si](C)(C)C	4866.1	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,4TMS,isomer #20	C[C@]12CCC3C4=CC(O[Si](C)(C)C)=C(O)C(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)=C4CCC3C1CCC2=O	4959.2	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,4TMS,isomer #21	C[C@]12CCC3C4=CC(O[Si](C)(C)C)=C(O)C(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O)=C4CCC3C1CC=C2O[Si](C)(C)C	4928.7	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,4TMS,isomer #22	C[C@]12CCC3C4=CC(O[Si](C)(C)C)=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)[Si](C)(C)C)=C4CCC3C1CC=C2O[Si](C)(C)C	4833.4	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,4TMS,isomer #23	C[C@]12CCC3C4=CC(O[Si](C)(C)C)=C(O)C(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)=C4CCC3C1CC=C2O[Si](C)(C)C	4824.6	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,4TMS,isomer #24	C[C@]12CCC3C4=CC(O[Si](C)(C)C)=C(O)C(SC[C@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=C4CCC3C1CCC2=O	5054.0	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,4TMS,isomer #25	C[C@]12CCC3C4=CC(O[Si](C)(C)C)=C(O)C(SC[C@@H](NC(=O)CC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O)=C4CCC3C1CCC2=O	5230.1	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,4TMS,isomer #26	C[C@]12CCC3C4=CC(O[Si](C)(C)C)=C(O)C(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)=C4CCC3C1CCC2=O	5033.1	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,4TMS,isomer #27	C[C@]12CCC3C4=CC(O[Si](C)(C)C)=C(O)C(SC[C@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=C4CCC3C1CCC2=O	4948.9	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,4TMS,isomer #28	C[C@]12CCC3C4=CC(O[Si](C)(C)C)=C(O)C(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C)=C4CCC3C1CC=C2O[Si](C)(C)C	4944.1	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,4TMS,isomer #29	C[C@]12CCC3C4=CC(O[Si](C)(C)C)=C(O)C(SC[C@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C)=C4CCC3C1CC=C2O[Si](C)(C)C	4863.2	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,4TMS,isomer #3	C[C@]12CCC3C4=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O)=C4CCC3C1CCC2=O	5120.6	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,4TMS,isomer #30	C[C@]12CCC3C4=CC(O[Si](C)(C)C)=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)[Si](C)(C)C)=C4CCC3C1CC=C2O[Si](C)(C)C	4847.1	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,4TMS,isomer #31	C[C@]12CCC3C4=CC(O[Si](C)(C)C)=C(O)C(SC[C@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)=C4CCC3C1CCC2=O	5070.1	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,4TMS,isomer #32	C[C@]12CCC3C4=CC(O[Si](C)(C)C)=C(O)C(SC[C@@H](NC(=O)CC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)=C4CCC3C1CCC2=O	5210.8	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,4TMS,isomer #33	C[C@]12CCC3C4=CC(O[Si](C)(C)C)=C(O)C(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)=C4CCC3C1CCC2=O	5056.1	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,4TMS,isomer #34	C[C@]12CCC3C4=CC(O[Si](C)(C)C)=C(O)C(SC[C@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C)=C4CCC3C1CCC2=O	5000.3	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,4TMS,isomer #35	C[C@]12CCC3C4=CC(O[Si](C)(C)C)=C(O)C(SC[C@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)=C4CCC3C1CC=C2O[Si](C)(C)C	4936.1	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,4TMS,isomer #36	C[C@]12CCC3C4=CC(O[Si](C)(C)C)=C(O)C(SC[C@@H](NC(=O)CC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O)=C4CCC3C1CC=C2O[Si](C)(C)C	5085.7	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,4TMS,isomer #37	C[C@]12CCC3C4=CC(O[Si](C)(C)C)=C(O)C(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C)=C4CCC3C1CC=C2O[Si](C)(C)C	4929.0	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,4TMS,isomer #38	C[C@]12CCC3C4=CC(O[Si](C)(C)C)=C(O)C(SC[C@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C)=C4CCC3C1CC=C2O[Si](C)(C)C	4869.1	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,4TMS,isomer #39	C[C@]12CCC3C4=CC(O[Si](C)(C)C)=C(O)C(SC[C@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)=C4CCC3C1CCC2=O	5037.6	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,4TMS,isomer #4	C[C@]12CCC3C4=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(SC[C@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=C4CCC3C1CCC2=O	4997.5	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,4TMS,isomer #40	C[C@]12CCC3C4=CC(O[Si](C)(C)C)=C(O)C(SC[C@H](C(=O)NCC(=O)O)N(C(=O)CC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C4CCC3C1CCC2=O	5213.0	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,4TMS,isomer #41	C[C@]12CCC3C4=CC(O[Si](C)(C)C)=C(O)C(SC[C@@H](NC(=O)CC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)=C4CCC3C1CCC2=O	5176.8	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,4TMS,isomer #42	C[C@]12CCC3C4=CC(O)=C(O[Si](C)(C)C)C(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)=C4CCC3C1CC=C2O[Si](C)(C)C	4817.3	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,4TMS,isomer #43	C[C@]12CCC3C4=CC(O)=C(O[Si](C)(C)C)C(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)=C4CCC3C1CCC2=O	5050.9	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,4TMS,isomer #44	C[C@]12CCC3C4=CC(O)=C(O[Si](C)(C)C)C(SC[C@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=C4CCC3C1CCC2=O	4934.3	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,4TMS,isomer #45	C[C@]12CCC3C4=CC(O)=C(O[Si](C)(C)C)C(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)=C4CCC3C1CCC2=O	4934.0	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,4TMS,isomer #46	C[C@]12CCC3C4=CC(O)=C(O[Si](C)(C)C)C(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O)=C4CCC3C1CC=C2O[Si](C)(C)C	4898.0	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,4TMS,isomer #47	C[C@]12CCC3C4=CC(O)=C(O[Si](C)(C)C)C(SC[C@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=C4CCC3C1CC=C2O[Si](C)(C)C	4798.0	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,4TMS,isomer #48	C[C@]12CCC3C4=CC(O)=C(O[Si](C)(C)C)C(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)=C4CCC3C1CC=C2O[Si](C)(C)C	4796.3	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,4TMS,isomer #49	C[C@]12CCC3C4=CC(O)=C(O[Si](C)(C)C)C(SC[C@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=C4CCC3C1CCC2=O	5020.2	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,4TMS,isomer #5	C[C@]12CCC3C4=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)=C4CCC3C1CCC2=O	4971.6	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,4TMS,isomer #50	C[C@]12CCC3C4=CC(O)=C(O[Si](C)(C)C)C(SC[C@@H](NC(=O)CC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O)=C4CCC3C1CCC2=O	5197.2	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,4TMS,isomer #51	C[C@]12CCC3C4=CC(O)=C(O[Si](C)(C)C)C(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)=C4CCC3C1CCC2=O	5001.4	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,4TMS,isomer #52	C[C@]12CCC3C4=CC(O)=C(O[Si](C)(C)C)C(SC[C@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=C4CCC3C1CCC2=O	4924.2	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,4TMS,isomer #53	C[C@]12CCC3C4=CC(O)=C(O[Si](C)(C)C)C(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C)=C4CCC3C1CC=C2O[Si](C)(C)C	4912.9	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,4TMS,isomer #54	C[C@]12CCC3C4=CC(O)=C(O[Si](C)(C)C)C(SC[C@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C)=C4CCC3C1CC=C2O[Si](C)(C)C	4826.6	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,4TMS,isomer #55	C[C@]12CCC3C4=CC(O)=C(O[Si](C)(C)C)C(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)=C4CCC3C1CC=C2O[Si](C)(C)C	4810.9	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,4TMS,isomer #56	C[C@]12CCC3C4=CC(O)=C(O[Si](C)(C)C)C(SC[C@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)=C4CCC3C1CCC2=O	5040.0	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,4TMS,isomer #57	C[C@]12CCC3C4=CC(O)=C(O[Si](C)(C)C)C(SC[C@@H](NC(=O)CC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)=C4CCC3C1CCC2=O	5180.5	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,4TMS,isomer #58	C[C@]12CCC3C4=CC(O)=C(O[Si](C)(C)C)C(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)=C4CCC3C1CCC2=O	5026.5	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,4TMS,isomer #59	C[C@]12CCC3C4=CC(O)=C(O[Si](C)(C)C)C(SC[C@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C)=C4CCC3C1CCC2=O	4970.2	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,4TMS,isomer #6	C[C@]12CCC3C4=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C)=C4CCC3C1CC=C2O[Si](C)(C)C	4886.2	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,4TMS,isomer #60	C[C@]12CCC3C4=CC(O)=C(O[Si](C)(C)C)C(SC[C@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)=C4CCC3C1CC=C2O[Si](C)(C)C	4903.7	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,4TMS,isomer #61	C[C@]12CCC3C4=CC(O)=C(O[Si](C)(C)C)C(SC[C@@H](NC(=O)CC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O)=C4CCC3C1CC=C2O[Si](C)(C)C	5046.7	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,4TMS,isomer #62	C[C@]12CCC3C4=CC(O)=C(O[Si](C)(C)C)C(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C)=C4CCC3C1CC=C2O[Si](C)(C)C	4899.6	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,4TMS,isomer #63	C[C@]12CCC3C4=CC(O)=C(O[Si](C)(C)C)C(SC[C@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C)=C4CCC3C1CC=C2O[Si](C)(C)C	4838.9	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,4TMS,isomer #64	C[C@]12CCC3C4=CC(O)=C(O[Si](C)(C)C)C(SC[C@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)=C4CCC3C1CCC2=O	5013.3	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,4TMS,isomer #65	C[C@]12CCC3C4=CC(O)=C(O[Si](C)(C)C)C(SC[C@H](C(=O)NCC(=O)O)N(C(=O)CC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C4CCC3C1CCC2=O	5179.2	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,4TMS,isomer #66	C[C@]12CCC3C4=CC(O)=C(O[Si](C)(C)C)C(SC[C@@H](NC(=O)CC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)=C4CCC3C1CCC2=O	5145.4	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,4TMS,isomer #67	C[C@]12CCC3C4=CC(O)=C(O)C(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)=C4CCC3C1CC=C2O[Si](C)(C)C	4875.5	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,4TMS,isomer #68	C[C@]12CCC3C4=CC(O)=C(O)C(SC[C@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=C4CCC3C1CC=C2O[Si](C)(C)C	4778.8	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,4TMS,isomer #69	C[C@]12CCC3C4=CC(O)=C(O)C(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)=C4CCC3C1CC=C2O[Si](C)(C)C	4772.3	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,4TMS,isomer #7	C[C@]12CCC3C4=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C)=C4CCC3C1CCC2=O	5142.1	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,4TMS,isomer #70	C[C@]12CCC3C4=CC(O)=C(O)C(SC[C@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=C4CCC3C1CCC2=O	4999.6	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,4TMS,isomer #71	C[C@]12CCC3C4=CC(O)=C(O)C(SC[C@@H](NC(=O)CC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)=C4CCC3C1CCC2=O	5158.6	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,4TMS,isomer #72	C[C@]12CCC3C4=CC(O)=C(O)C(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)=C4CCC3C1CCC2=O	4994.3	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,4TMS,isomer #73	C[C@]12CCC3C4=CC(O)=C(O)C(SC[C@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=C4CCC3C1CCC2=O	4925.1	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,4TMS,isomer #74	C[C@]12CCC3C4=CC(O)=C(O)C(SC[C@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=C4CCC3C1CC=C2O[Si](C)(C)C	4880.6	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,4TMS,isomer #75	C[C@]12CCC3C4=CC(O)=C(O)C(SC[C@@H](NC(=O)CC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O)=C4CCC3C1CC=C2O[Si](C)(C)C	5042.5	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,4TMS,isomer #76	C[C@]12CCC3C4=CC(O)=C(O)C(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)=C4CCC3C1CC=C2O[Si](C)(C)C	4877.1	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,4TMS,isomer #77	C[C@]12CCC3C4=CC(O)=C(O)C(SC[C@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=C4CCC3C1CC=C2O[Si](C)(C)C	4802.1	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,4TMS,isomer #78	C[C@]12CCC3C4=CC(O)=C(O)C(SC[C@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=C4CCC3C1CCC2=O	4983.9	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,4TMS,isomer #79	C[C@]12CCC3C4=CC(O)=C(O)C(SC[C@H](C(=O)NCC(=O)O)N(C(=O)CC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C4CCC3C1CCC2=O	5193.5	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,4TMS,isomer #8	C[C@]12CCC3C4=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(SC[C@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C)=C4CCC3C1CCC2=O	5028.3	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,4TMS,isomer #80	C[C@]12CCC3C4=CC(O)=C(O)C(SC[C@@H](NC(=O)CC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)=C4CCC3C1CCC2=O	5147.8	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,4TMS,isomer #81	C[C@]12CCC3C4=CC(O)=C(O)C(SC[C@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)=C4CCC3C1CC=C2O[Si](C)(C)C	4897.5	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,4TMS,isomer #82	C[C@]12CCC3C4=CC(O)=C(O)C(SC[C@@H](NC(=O)CC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)=C4CCC3C1CC=C2O[Si](C)(C)C	5032.4	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,4TMS,isomer #83	C[C@]12CCC3C4=CC(O)=C(O)C(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)=C4CCC3C1CC=C2O[Si](C)(C)C	4895.7	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,4TMS,isomer #84	C[C@]12CCC3C4=CC(O)=C(O)C(SC[C@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C)=C4CCC3C1CC=C2O[Si](C)(C)C	4844.0	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,4TMS,isomer #85	C[C@]12CCC3C4=CC(O)=C(O)C(SC[C@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)=C4CCC3C1CCC2=O	5021.9	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,4TMS,isomer #86	C[C@]12CCC3C4=CC(O)=C(O)C(SC[C@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C4CCC3C1CCC2=O	5166.9	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,4TMS,isomer #87	C[C@]12CCC3C4=CC(O)=C(O)C(SC[C@@H](NC(=O)CC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)=C4CCC3C1CCC2=O	5143.8	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,4TMS,isomer #88	C[C@]12CCC3C4=CC(O)=C(O)C(SC[C@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)=C4CCC3C1CC=C2O[Si](C)(C)C	4918.7	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,4TMS,isomer #89	C[C@]12CCC3C4=CC(O)=C(O)C(SC[C@H](C(=O)NCC(=O)O)N(C(=O)CC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C4CCC3C1CC=C2O[Si](C)(C)C	5065.8	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,4TMS,isomer #9	C[C@]12CCC3C4=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)=C4CCC3C1CCC2=O	4997.5	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,4TMS,isomer #90	C[C@]12CCC3C4=CC(O)=C(O)C(SC[C@@H](NC(=O)CC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)=C4CCC3C1CC=C2O[Si](C)(C)C	5047.0	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,4TMS,isomer #91	C[C@]12CCC3C4=CC(O)=C(O)C(SC[C@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C4CCC3C1CCC2=O	5151.7	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC2=C(CCC3C2CC[C@]2(C)C(=O)CCC32)C(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O)=C1O	5543.9	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2C(=C1SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O)CCC1C2CC[C@]2(C)C(=O)CCC12	5497.9	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H](N)CCC(=O)N[C@H](CSC1=C(O)C(O)=CC2=C1CCC1C2CC[C@]2(C)C(=O)CCC12)C(=O)NCC(=O)O	5478.5	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)[C@@H](CSC1=C(O)C(O)=CC2=C1CCC1C2CC[C@]2(C)C(=O)CCC12)NC(=O)CC[C@@H](N)C(=O)O	5527.5	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CCC2C3CCC4=C(C=C(O)C(O)=C4SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O)C3CC[C@]12C	5446.4	Semi standard non polar	33892256
2-Hydroxyestrone-4-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=C1CCC1C2CC[C@]2(C)C(=O)CCC12)C(=O)NCC(=O)O)C(=O)O	5564.6	Semi standard non polar	33892256
2-Hydroxyestrone-4-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=C1CCC1C2CC[C@]2(C)C(=O)CCC12)C(=O)NCC(=O)O	5507.8	Semi standard non polar	33892256
2-Hydroxyestrone-4-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=C1CCC1C2CC[C@]2(C)C(=O)CCC12)NC(=O)CC[C@@H](N)C(=O)O	5497.7	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,2TBDMS,isomer #1	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=C1CCC1C2CC[C@]2(C)C(=O)CCC12)C(=O)NCC(=O)O	5617.6	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CCC2C3CCC4=C(C=C(O)C(O[Si](C)(C)C(C)(C)C)=C4SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O)C3CC[C@]12C	5516.6	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N[C@H](CCC(=O)N[C@H](CSC1=C2CCC3C(CC[C@]4(C)C(=O)CCC34)C2=CC(O)=C1O[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O)C(=O)O	5685.3	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2C(=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)CCC1C2CC[C@]2(C)C(=O)CCC12	5606.3	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2C(=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)CCC1C2CC[C@]2(C)C(=O)CCC12	5586.7	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)[C@@H](CSC1=C(O)C(O)=CC2=C1CCC1C2CC[C@]2(C)C(=O)CCC12)NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C(C)(C)C	5573.2	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)[C@H](N)CCC(=O)N[C@H](CSC1=C(O)C(O)=CC2=C1CCC1C2CC[C@]2(C)C(O[Si](C)(C)C(C)(C)C)=CCC12)C(=O)NCC(=O)O	5480.1	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N[C@H](CCC(=O)N[C@H](CSC1=C(O)C(O)=CC2=C1CCC1C2CC[C@]2(C)C(=O)CCC12)C(=O)NCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	5655.2	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)[C@H](N)CCC(=O)N([C@H](CSC1=C(O)C(O)=CC2=C1CCC1C2CC[C@]2(C)C(=O)CCC12)C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C	5553.7	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)[C@H](N)CCC(=O)N[C@H](CSC1=C(O)C(O)=CC2=C1CCC1C2CC[C@]2(C)C(=O)CCC12)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	5545.4	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)[C@@H](CSC1=C(O)C(O)=CC2=C1CCC1C2CC[C@]2(C)C(O[Si](C)(C)C(C)(C)C)=CCC12)NC(=O)CC[C@@H](N)C(=O)O	5526.6	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,2TBDMS,isomer #2	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=C1CCC1C2CC[C@]2(C)C(=O)CCC12)NC(=O)CC[C@@H](N)C(=O)O	5647.9	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)N[C@H](CCC(=O)N[C@H](CSC1=C(O)C(O)=CC2=C1CCC1C2CC[C@]2(C)C(=O)CCC12)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	5692.6	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)[C@@H](CSC1=C(O)C(O)=CC2=C1CCC1C2CC[C@]2(C)C(=O)CCC12)NC(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C(C)(C)C	5588.1	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,2TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)[C@@H](CSC1=C(O)C(O)=CC2=C1CCC1C2CC[C@]2(C)C(=O)CCC12)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C(C)(C)C	5602.5	Semi standard non polar	33892256
2-Hydroxyestrone-4-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=C1CCC1C2CC[C@]2(C)C(O[Si](C)(C)C(C)(C)C)=CCC12)C(=O)NCC(=O)O)C(=O)O	5594.5	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,2TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CCC2C3CCC4=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(C)(C)C)C3CC[C@]12C	5503.7	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,2TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CCC2C3CCC4=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(C)(C)C)C3CC[C@]12C	5502.0	Semi standard non polar	33892256
2-Hydroxyestrone-4-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=C1CCC1C2CC[C@]2(C)C(=O)CCC12)C(=O)NCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	5799.0	Semi standard non polar	33892256
2-Hydroxyestrone-4-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=C1CCC1C2CC[C@]2(C)C(=O)CCC12)C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O	5674.9	Semi standard non polar	33892256
2-Hydroxyestrone-4-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=C1CCC1C2CC[C@]2(C)C(=O)CCC12)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O	5650.0	Semi standard non polar	33892256
2-Hydroxyestrone-4-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=C1CCC1C2CC[C@]2(C)C(=O)CCC12)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C(C)(C)C	5547.5	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC2=C(CCC3C2CC[C@]2(C)C(=O)CCC32)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	5623.7	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CCC2C3CCC4=C(C=C(O[Si](C)(C)C(C)(C)C)C(O)=C4SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O)C3CC[C@]12C	5560.5	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,2TBDMS,isomer #5	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=C1CCC1C2CC[C@]2(C)C(=O)CCC12)C(=O)NCC(=O)O)C(=O)O	5727.7	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC2=C(CCC3C2CC[C@]2(C)C(=O)CCC32)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	5645.0	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC2=C(CCC3C2CC[C@]2(C)C(=O)CCC32)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	5616.4	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H](N)CCC(=O)N[C@H](CSC1=C2CCC3C(CC[C@]4(C)C(=O)CCC34)C2=CC(O)=C1O[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O	5576.5	Semi standard non polar	33892256
2-Hydroxyestrone-4-S-glutathione,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)[C@@H](CSC1=C2CCC3C(CC[C@]4(C)C(=O)CCC34)C2=CC(O)=C1O[Si](C)(C)C(C)(C)C)NC(=O)CC[C@@H](N)C(=O)O	5606.5	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-4-S-glutathione GC-MS (Non-derivatized) - 70eV, Positive	splash10-0005-1100390000-ea6f60457598e8f42568	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hydroxyestrone-4-S-glutathione GC-MS (1 TMS) - 70eV, Positive	splash10-014r-2100049000-ce960d109ca403ad970e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hydroxyestrone-4-S-glutathione GC-MS ("2-Hydroxyestrone-4-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-4-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-4-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-4-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-4-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-4-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-4-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-4-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-4-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-4-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-4-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-4-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-4-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-4-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-4-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-4-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-4-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-4-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-4-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-4-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-4-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-4-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-4-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-4-S-glutathione 10V, Positive-QTOF	splash10-00fv-1010290000-b13b7a44f4c5a0dc6c03	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyestrone-4-S-glutathione 20V, Positive-QTOF	splash10-07g1-8114890000-3bb454822132467bfbba	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyestrone-4-S-glutathione 40V, Positive-QTOF	splash10-0a6r-7594210000-219a94916f8b3594d2c9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyestrone-4-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-4-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-4-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-4-S-glutathione 10V, Positive-QTOF	splash10-05tf-0035290000-5b6d16b2823e11907e11	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyestrone-4-S-glutathione 20V, Positive-QTOF	splash10-062a-1450970000-01361acb4f47ee865e7d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyestrone-4-S-glutathione 40V, Positive-QTOF	splash10-001i-8942400000-f7346e6e6a9743a00bf9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyestrone-4-S-glutathione 10V, Negative-QTOF	splash10-00di-0050090000-108be299bab414081576	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyestrone-4-S-glutathione 20V, Negative-QTOF	splash10-059x-1970030000-8879e7a7bde67b0ca963	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyestrone-4-S-glutathione 40V, Negative-QTOF	splash10-002f-7910000000-a020a57f2827b9a0bec2	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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
Predicted 1D NMR	¹³C 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

FDB029155

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

53481502

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-4-S-glutathione (HMDB0012624)

MOL for HMDB0012624 (2-Hydroxyestrone-4-S-glutathione)

3D MOL for HMDB0012624 (2-Hydroxyestrone-4-S-glutathione)

3D SDF for HMDB0012624 (2-Hydroxyestrone-4-S-glutathione)

3D-SDF for HMDB0012624 (2-Hydroxyestrone-4-S-glutathione)

PDB for HMDB0012624 (2-Hydroxyestrone-4-S-glutathione)

3D PDB for HMDB0012624 (2-Hydroxyestrone-4-S-glutathione)

SMILES for HMDB0012624 (2-Hydroxyestrone-4-S-glutathione)

INCHI for HMDB0012624 (2-Hydroxyestrone-4-S-glutathione)

Structure for HMDB0012624 (2-Hydroxyestrone-4-S-glutathione)

3D Structure for HMDB0012624 (2-Hydroxyestrone-4-S-glutathione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes