Hmdb loader

Showing metabocard for 4-Hydroxy-17beta-estradiol-2-S-glutathione (HMDB0060139)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-05-09 20:57:42 UTC
Update Date2022-03-07 03:17:39 UTC
HMDB IDHMDB0060139
Secondary Accession Numbers
  • HMDB60139
Metabolite Identification
Common Name4-Hydroxy-17beta-estradiol-2-S-glutathione
Description(24R)-24,25-Dihydroxycalciol belongs to the class of organic compounds known as vitamin d and derivatives. Vitamin D and derivatives are compounds containing a secosteroid backbone, usually secoergostane or secocholestane (24R)-24,25-Dihydroxycalciol is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563866020
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0060139 (4-Hydroxy-17beta-estradiol-2-S-glutathione)


  Mrv0541 05091313572D          

 41 44  0  0  0  0            999 V2000
    1.3895   -1.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1221   -4.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343   -4.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784   -3.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8161    2.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955   -3.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2843    1.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934   -2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812   -1.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176   -2.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4691   -0.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7812   -1.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737   -2.8825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8418   -3.5132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4661   -3.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1858   -3.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297   -3.3680    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.4185   -1.9676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  2  1  0  0  0  0
  6  4  1  0  0  0  0
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  9  8  1  0  0  0  0
 13  8  1  0  0  0  0
 14  2  1  6  0  0  0
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 15  3  1  0  0  0  0
 16 10  2  0  0  0  0
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 17 14  1  0  0  0  0
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 21  6  1  0  0  0  0
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 28  1  1  6  0  0  0
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 30 26  2  0  0  0  0
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 39 27  2  0  0  0  0
 40 27  1  0  0  0  0
 41 12  1  0  0  0  0
 41 20  1  0  0  0  0
M  END
Download

3D MOL for HMDB0060139 (4-Hydroxy-17beta-estradiol-2-S-glutathione)

HMDB0060139
     RDKit          3D
4-Hydroxy-17beta-estradiol-2-S-glutathione
 80 83  0  0  0  0  0  0  0  0999 V2000
   -5.7986    2.1553    1.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7278    1.0858    0.5983 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1363   -0.1740    1.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6503   -0.2720    1.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0218    0.4562   -0.0970 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8837   -0.3523   -0.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -1.1206    0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0949   -1.9099   -0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7736   -2.9108    1.0825 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0146   -1.9471    1.9443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2044   -1.5440    1.1050 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8966   -0.7757   -0.0426 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1240    0.4232   -0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6697    0.8755   -1.5773 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8115    1.4527    0.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0390    1.9416   -0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7937    3.0012    0.5627 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9681    3.4225   -0.2105 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2780    2.4505    1.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5282    2.2964    2.0374 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8153   -4.2355    3.0019 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4666   -5.4197    1.9078 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2156   -1.8585   -1.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2672   -2.6012   -1.9673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5191   -1.0594   -2.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1640   -1.0381   -3.7020 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6186    1.0315   -2.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0971    0.6168   -1.1421 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -6.1149    2.0390   -1.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2457    1.1033   -1.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1656    0.7686    0.1742 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.1441    0.0540    2.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0800    2.3189    0.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9684    1.1067    1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7589    2.3482   -1.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7293    1.0810   -0.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5922    2.5733   -0.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7038    2.6974    3.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9949   -4.7537    0.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1113   -4.0292   -0.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3528   -2.9615    0.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2777   -6.2064    1.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8434   -3.2047   -1.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5895   -1.5657   -4.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3491   -0.0869   -3.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6540    1.3985   -3.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6826    2.1490   -2.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3790    0.6756   -3.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6710   -0.3447   -1.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4571    2.5549   -0.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7961    2.0176   -2.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4652    3.0796   -1.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1807    0.2198   -1.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2132    1.6247   -1.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3935   -0.3127    0.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6346    2.0707    0.4160 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
  9 10  1  0
 10 11  1  0
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 12 13  2  3
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 13 15  1  0
 15 16  1  0
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 19 21  1  0
 11 22  1  0
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 22 24  2  3
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  8 29  2  0
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 29 31  1  0
 31 32  1  0
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 37  2  1  0
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 33  6  1  0
  1 42  1  0
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  3 46  1  0
  4 47  1  0
  4 48  1  0
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  7 50  1  0
 10 51  1  0
 10 52  1  0
 11 53  1  1
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 15 55  1  0
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 21 62  1  0
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 32 68  1  0
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 34 70  1  0
 35 71  1  0
 35 72  1  0
 36 73  1  6
 37 74  1  1
 38 75  1  0
 38 76  1  0
 39 77  1  0
 39 78  1  0
 40 79  1  6
 41 80  1  0
M  END
Download

3D SDF for HMDB0060139 (4-Hydroxy-17beta-estradiol-2-S-glutathione)


  Mrv0541 05091313572D          

 41 44  0  0  0  0            999 V2000
    1.3895   -1.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1221   -4.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343   -4.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784   -3.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8161    2.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955   -3.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2843    1.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934   -2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812   -1.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176   -2.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4691   -0.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7812   -1.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737   -2.8825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8418   -3.5132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4661   -3.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1858   -3.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297   -3.3680    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5358    3.0843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3131   -0.5049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5297   -2.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249   -2.6189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5646    0.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0009    0.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782   -3.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100   -3.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1252   -0.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0676    3.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494   -2.5921    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7237    3.2295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6570   -0.0194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0328    0.2710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185   -1.9676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3767    0.7565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7206    1.2420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8131    0.3209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5585   -4.7248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6221   -3.4634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4055   -1.4260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7873    4.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8797    3.5698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615   -1.9115    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  9  8  1  0  0  0  0
 13  8  1  0  0  0  0
 14  2  1  6  0  0  0
 14 13  1  0  0  0  0
 15  3  1  0  0  0  0
 16 10  2  0  0  0  0
 13 16  1  1  0  0  0
 16 15  1  0  0  0  0
 17  4  1  1  0  0  0
 17 14  1  0  0  0  0
 18  5  1  0  0  0  0
 19 12  1  0  0  0  0
 20 10  1  0  0  0  0
 21  6  1  0  0  0  0
 22  7  1  0  0  0  0
 23 11  1  0  0  0  0
 24 15  2  0  0  0  0
 25 20  2  0  0  0  0
 25 24  1  0  0  0  0
 26 19  1  0  0  0  0
 27 18  1  0  0  0  0
 28  1  1  6  0  0  0
 28  9  1  0  0  0  0
 28 17  1  0  0  0  0
 28 21  1  0  0  0  0
 18 29  1  6  0  0  0
 30 11  1  4  0  0  0
 30 26  2  0  0  0  0
 19 31  1  6  0  0  0
 31 22  2  0  0  0  0
 21 32  1  6  0  0  0
 22 33  1  4  0  0  0
 34 23  2  0  0  0  0
 35 23  1  0  0  0  0
 36 24  1  0  0  0  0
 37 25  1  0  0  0  0
 38 26  1  0  0  0  0
 39 27  2  0  0  0  0
 40 27  1  0  0  0  0
 41 12  1  0  0  0  0
 41 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060139

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@]12CC[C@@H]3[C@H](CCC4=C(O)C(O)=C(SC[C@H](N=C(O)CC[C@H](N)C(O)=O)C(O)=NCC(O)=O)C=C34)[C@H]1CC[C@@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C28H39N3O9S/c1-28-9-8-13-14(17(28)4-6-21(28)32)2-3-15-16(13)10-20(25(37)24(15)36)41-12-19(26(38)30-11-23(34)35)31-22(33)7-5-18(29)27(39)40/h10,13-14,17-19,21,32,36-37H,2-9,11-12,29H2,1H3,(H,30,38)(H,31,33)(H,34,35)(H,39,40)/t13-,14+,17-,18+,19+,21+,28+/m1/s1

> <INCHI_KEY>
ARFSXJIGVSWGDY-AGFNSGRBSA-N

> <FORMULA>
C28H39N3O9S

> <MOLECULAR_WEIGHT>
593.689

> <EXACT_MASS>
593.240700551

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
62.95965765846907

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(1R,10S,11R,14S,15S)-5,6,14-trihydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-4-yl]sulfanyl}ethyl]-C-hydroxycarbonimidoyl}butanoic acid

> <ALOGPS_LOGP>
-0.52

> <JCHEM_LOGP>
-0.09677636194562711

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.3458998258428334

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8217004811519941

> <JCHEM_PKA_STRONGEST_BASIC>
9.254665211973434

> <JCHEM_POLAR_SURFACE_AREA>
226.48999999999995

> <JCHEM_REFRACTIVITY>
150.56210000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-{[(1R)-1-(carboxymethyl-C-hydroxycarbonimidoyl)-2-{[(1R,10S,11R,14S,15S)-5,6,14-trihydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-4-yl]sulfanyl}ethyl]-C-hydroxycarbonimidoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0060139 (4-Hydroxy-17beta-estradiol-2-S-glutathione)

HMDB0060139
     RDKit          3D
4-Hydroxy-17beta-estradiol-2-S-glutathione
 80 83  0  0  0  0  0  0  0  0999 V2000
   -5.7986    2.1553    1.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7278    1.0858    0.5983 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1363   -0.1740    1.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6503   -0.2720    1.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0218    0.4562   -0.0970 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8837   -0.3523   -0.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -1.1206    0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0949   -1.9099   -0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7736   -2.9108    1.0825 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0146   -1.9471    1.9443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2044   -1.5440    1.1050 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8966   -0.7757   -0.0426 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1240    0.4232   -0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6697    0.8755   -1.5773 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8115    1.4527    0.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0390    1.9416   -0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7937    3.0012    0.5627 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9681    3.4225   -0.2105 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2780    2.4505    1.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5282    2.2964    2.0374 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4601    2.0859    2.8909 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1292   -2.6401    0.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8084   -3.8568    0.2383 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3908   -2.4807    1.0954 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3899   -3.4726    0.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5341   -4.3985    1.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8153   -4.2355    3.0019 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4666   -5.4197    1.9078 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2156   -1.8585   -1.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2672   -2.6012   -1.9673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5191   -1.0594   -2.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1640   -1.0381   -3.7020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5816   -0.2930   -1.9200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3004    0.5164   -2.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6186    1.0315   -2.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0971    0.6168   -1.1421 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0649    1.6579   -0.6075 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1149    2.0390   -1.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2457    1.1033   -1.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1656    0.7686    0.1742 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0690    1.4574    0.9516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9288    3.1311    1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8801    2.1638    2.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7209    1.9532    2.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4205   -0.2329    2.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6195   -1.0857    0.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1441    0.0540    2.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4042   -1.3714    0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6341    1.4244    0.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4162   -1.1737    1.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5753   -0.9750    2.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3850   -2.4418    2.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929   -0.8370    1.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2941    0.8510   -2.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    2.3189    0.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9684    1.1067    1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7589    2.3482   -1.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7293    1.0810   -0.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1490    3.8936    0.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7045    3.7189   -1.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5922    2.5733   -0.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7038    2.6974    3.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9949   -4.7537    0.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1113   -4.0292   -0.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3528   -2.9615    0.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2777   -6.2064    1.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8434   -3.2047   -1.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5895   -1.5657   -4.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3491   -0.0869   -3.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6540    1.3985   -3.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6826    2.1490   -2.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3790    0.6756   -3.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6710   -0.3447   -1.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4571    2.5549   -0.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7961    2.0176   -2.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4652    3.0796   -1.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1807    0.2198   -1.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2132    1.6247   -1.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3935   -0.3127    0.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6346    2.0707    0.4160 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
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
 11 22  1  0
 22 23  1  0
 22 24  2  3
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
  8 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  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  1
  7 50  1  0
 10 51  1  0
 10 52  1  0
 11 53  1  1
 14 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  1
 18 60  1  0
 18 61  1  0
 21 62  1  0
 23 63  1  0
 25 64  1  0
 25 65  1  0
 28 66  1  0
 30 67  1  0
 32 68  1  0
 34 69  1  0
 34 70  1  0
 35 71  1  0
 35 72  1  0
 36 73  1  6
 37 74  1  1
 38 75  1  0
 38 76  1  0
 39 77  1  0
 39 78  1  0
 40 79  1  6
 41 80  1  0
M  END
Download

PDB for HMDB0060139 (4-Hydroxy-17beta-estradiol-2-S-glutathione)

HEADER    PROTEIN                                 09-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-MAY-13         0                                  
HETATM    1  C   UNK     0       2.594  -3.453   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.828  -8.006   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.344  -8.278   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.573  -7.232   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.723   4.309   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.298  -6.368   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.731   3.132   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.774  -3.932   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.258  -3.661   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.806  -4.474   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.809  -0.307   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.792  -2.120   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.298  -5.381   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.305  -6.558   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.337  -7.100   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.813  -5.652   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.789  -6.287   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.200   5.757   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.784  -0.942   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.322  -4.745   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.726  -4.889   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.254   1.683   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.802   0.870   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.853  -7.371   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.845  -6.194   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.300  -1.214   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.193   6.935   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.266  -4.839   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      10.684   6.028   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0      14.293  -0.036   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0      11.261   0.506   0.000  0.00  0.00           N+0
HETATM   32  O   UNK     0       0.781  -3.673   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      13.770   1.412   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      16.278   2.318   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      18.318   0.599   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      10.376  -8.820   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      12.361  -6.465   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      13.824  -2.662   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      12.670   8.383   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      14.709   6.664   0.000  0.00  0.00           O+0
HETATM   41  S   UNK     0      11.315  -3.568   0.000  0.00  0.00           S+0
CONECT    1   28                                                            
CONECT    2    3   14                                                       
CONECT    3    2   15                                                       
CONECT    4    6   17                                                       
CONECT    5    7   18                                                       
CONECT    6    4   21                                                       
CONECT    7    5   22                                                       
CONECT    8    9   13                                                       
CONECT    9    8   28                                                       
CONECT   10   16   20                                                       
CONECT   11   23   30                                                       
CONECT   12   19   41                                                       
CONECT   13    8   14   16                                                  
CONECT   14    2   13   17                                                  
CONECT   15    3   16   24                                                  
CONECT   16   10   13   15                                                  
CONECT   17    4   14   28                                                  
CONECT   18    5   27   29                                                  
CONECT   19   12   26   31                                                  
CONECT   20   10   25   41                                                  
CONECT   21    6   28   32                                                  
CONECT   22    7   31   33                                                  
CONECT   23   11   34   35                                                  
CONECT   24   15   25   36                                                  
CONECT   25   20   24   37                                                  
CONECT   26   19   30   38                                                  
CONECT   27   18   39   40                                                  
CONECT   28    1    9   17   21                                             
CONECT   29   18                                                            
CONECT   30   11   26                                                       
CONECT   31   19   22                                                       
CONECT   32   21                                                            
CONECT   33   22                                                            
CONECT   34   23                                                            
CONECT   35   23                                                            
CONECT   36   24                                                            
CONECT   37   25                                                            
CONECT   38   26                                                            
CONECT   39   27                                                            
CONECT   40   27                                                            
CONECT   41   12   20                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END
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3D PDB for HMDB0060139 (4-Hydroxy-17beta-estradiol-2-S-glutathione)

COMPND    HMDB0060139
HETATM    1  C1  UNL     1      -5.799   2.155   1.689  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.728   1.086   0.598  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.136  -0.174   1.127  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.650  -0.272   1.068  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.022   0.456  -0.097  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.884  -0.352  -0.583  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.183  -1.121   0.296  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.095  -1.910  -0.115  1.00  0.00           C  
HETATM    9  S1  UNL     1       0.774  -2.911   1.083  1.00  0.00           S  
HETATM   10  C9  UNL     1       2.015  -1.947   1.944  1.00  0.00           C  
HETATM   11  C10 UNL     1       3.204  -1.544   1.105  1.00  0.00           C  
HETATM   12  N1  UNL     1       2.897  -0.776  -0.043  1.00  0.00           N  
HETATM   13  C11 UNL     1       3.124   0.423  -0.315  1.00  0.00           C  
HETATM   14  O1  UNL     1       2.670   0.875  -1.577  1.00  0.00           O  
HETATM   15  C12 UNL     1       3.812   1.453   0.506  1.00  0.00           C  
HETATM   16  C13 UNL     1       5.039   1.942  -0.194  1.00  0.00           C  
HETATM   17  C14 UNL     1       5.794   3.001   0.563  1.00  0.00           C  
HETATM   18  N2  UNL     1       6.968   3.423  -0.210  1.00  0.00           N  
HETATM   19  C15 UNL     1       6.278   2.451   1.852  1.00  0.00           C  
HETATM   20  O2  UNL     1       7.528   2.296   2.037  1.00  0.00           O  
HETATM   21  O3  UNL     1       5.460   2.086   2.891  1.00  0.00           O  
HETATM   22  C16 UNL     1       4.129  -2.640   0.807  1.00  0.00           C  
HETATM   23  O4  UNL     1       3.808  -3.857   0.238  1.00  0.00           O  
HETATM   24  N3  UNL     1       5.391  -2.481   1.095  1.00  0.00           N  
HETATM   25  C17 UNL     1       6.390  -3.473   0.854  1.00  0.00           C  
HETATM   26  C18 UNL     1       6.534  -4.399   1.996  1.00  0.00           C  
HETATM   27  O5  UNL     1       5.815  -4.235   3.002  1.00  0.00           O  
HETATM   28  O6  UNL     1       7.467  -5.420   1.908  1.00  0.00           O  
HETATM   29  C19 UNL     1       0.216  -1.859  -1.454  1.00  0.00           C  
HETATM   30  O7  UNL     1       1.267  -2.601  -1.967  1.00  0.00           O  
HETATM   31  C20 UNL     1      -0.519  -1.059  -2.343  1.00  0.00           C  
HETATM   32  O8  UNL     1      -0.164  -1.038  -3.702  1.00  0.00           O  
HETATM   33  C21 UNL     1      -1.582  -0.293  -1.920  1.00  0.00           C  
HETATM   34  C22 UNL     1      -2.300   0.516  -2.904  1.00  0.00           C  
HETATM   35  C23 UNL     1      -3.619   1.032  -2.480  1.00  0.00           C  
HETATM   36  C24 UNL     1      -4.097   0.617  -1.142  1.00  0.00           C  
HETATM   37  C25 UNL     1      -5.065   1.658  -0.608  1.00  0.00           C  
HETATM   38  C26 UNL     1      -6.115   2.039  -1.594  1.00  0.00           C  
HETATM   39  C27 UNL     1      -7.246   1.103  -1.288  1.00  0.00           C  
HETATM   40  C28 UNL     1      -7.166   0.769   0.174  1.00  0.00           C  
HETATM   41  O9  UNL     1      -8.069   1.457   0.952  1.00  0.00           O  
HETATM   42  H1  UNL     1      -5.929   3.131   1.178  1.00  0.00           H  
HETATM   43  H2  UNL     1      -4.880   2.164   2.275  1.00  0.00           H  
HETATM   44  H3  UNL     1      -6.721   1.953   2.284  1.00  0.00           H  
HETATM   45  H4  UNL     1      -5.421  -0.233   2.219  1.00  0.00           H  
HETATM   46  H5  UNL     1      -5.619  -1.086   0.681  1.00  0.00           H  
HETATM   47  H6  UNL     1      -3.144   0.054   2.008  1.00  0.00           H  
HETATM   48  H7  UNL     1      -3.404  -1.371   0.979  1.00  0.00           H  
HETATM   49  H8  UNL     1      -2.634   1.424   0.241  1.00  0.00           H  
HETATM   50  H9  UNL     1      -1.416  -1.174   1.365  1.00  0.00           H  
HETATM   51  H10 UNL     1       1.575  -0.975   2.315  1.00  0.00           H  
HETATM   52  H11 UNL     1       2.385  -2.442   2.867  1.00  0.00           H  
HETATM   53  H12 UNL     1       3.793  -0.837   1.788  1.00  0.00           H  
HETATM   54  H13 UNL     1       3.294   0.851  -2.377  1.00  0.00           H  
HETATM   55  H14 UNL     1       3.080   2.319   0.595  1.00  0.00           H  
HETATM   56  H15 UNL     1       3.968   1.107   1.522  1.00  0.00           H  
HETATM   57  H16 UNL     1       4.759   2.348  -1.193  1.00  0.00           H  
HETATM   58  H17 UNL     1       5.729   1.081  -0.355  1.00  0.00           H  
HETATM   59  H18 UNL     1       5.149   3.894   0.729  1.00  0.00           H  
HETATM   60  H19 UNL     1       6.705   3.719  -1.168  1.00  0.00           H  
HETATM   61  H20 UNL     1       7.592   2.573  -0.315  1.00  0.00           H  
HETATM   62  H21 UNL     1       4.704   2.697   3.230  1.00  0.00           H  
HETATM   63  H22 UNL     1       3.995  -4.754   0.686  1.00  0.00           H  
HETATM   64  H23 UNL     1       6.111  -4.029  -0.070  1.00  0.00           H  
HETATM   65  H24 UNL     1       7.353  -2.961   0.613  1.00  0.00           H  
HETATM   66  H25 UNL     1       7.278  -6.206   1.298  1.00  0.00           H  
HETATM   67  H26 UNL     1       1.843  -3.205  -1.447  1.00  0.00           H  
HETATM   68  H27 UNL     1       0.590  -1.566  -4.073  1.00  0.00           H  
HETATM   69  H28 UNL     1      -2.349  -0.087  -3.855  1.00  0.00           H  
HETATM   70  H29 UNL     1      -1.654   1.398  -3.175  1.00  0.00           H  
HETATM   71  H30 UNL     1      -3.683   2.149  -2.543  1.00  0.00           H  
HETATM   72  H31 UNL     1      -4.379   0.676  -3.236  1.00  0.00           H  
HETATM   73  H32 UNL     1      -4.671  -0.345  -1.175  1.00  0.00           H  
HETATM   74  H33 UNL     1      -4.457   2.555  -0.290  1.00  0.00           H  
HETATM   75  H34 UNL     1      -5.796   2.018  -2.642  1.00  0.00           H  
HETATM   76  H35 UNL     1      -6.465   3.080  -1.330  1.00  0.00           H  
HETATM   77  H36 UNL     1      -7.181   0.220  -1.944  1.00  0.00           H  
HETATM   78  H37 UNL     1      -8.213   1.625  -1.519  1.00  0.00           H  
HETATM   79  H38 UNL     1      -7.394  -0.313   0.274  1.00  0.00           H  
HETATM   80  H39 UNL     1      -8.635   2.071   0.416  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3   37   40
CONECT    3    4   45   46
CONECT    4    5   47   48
CONECT    5    6   36   49
CONECT    6    7    7   33
CONECT    7    8   50
CONECT    8    9   29   29
CONECT    9   10
CONECT   10   11   51   52
CONECT   11   12   22   53
CONECT   12   13   13
CONECT   13   14   15
CONECT   14   54
CONECT   15   16   55   56
CONECT   16   17   57   58
CONECT   17   18   19   59
CONECT   18   60   61
CONECT   19   20   20   21
CONECT   21   62
CONECT   22   23   24   24
CONECT   23   63
CONECT   24   25
CONECT   25   26   64   65
CONECT   26   27   27   28
CONECT   28   66
CONECT   29   30   31
CONECT   30   67
CONECT   31   32   33   33
CONECT   32   68
CONECT   33   34
CONECT   34   35   69   70
CONECT   35   36   71   72
CONECT   36   37   73
CONECT   37   38   74
CONECT   38   39   75   76
CONECT   39   40   77   78
CONECT   40   41   79
CONECT   41   80
END
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SMILES for HMDB0060139 (4-Hydroxy-17beta-estradiol-2-S-glutathione)

C[C@]12CC[C@@H]3[C@H](CCC4=C(O)C(O)=C(SC[C@H](N=C(O)CC[C@H](N)C(O)=O)C(O)=NCC(O)=O)C=C34)[C@H]1CC[C@@H]2O
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INCHI for HMDB0060139 (4-Hydroxy-17beta-estradiol-2-S-glutathione)

InChI=1S/C28H39N3O9S/c1-28-9-8-13-14(17(28)4-6-21(28)32)2-3-15-16(13)10-20(25(37)24(15)36)41-12-19(26(38)30-11-23(34)35)31-22(33)7-5-18(29)27(39)40/h10,13-14,17-19,21,32,36-37H,2-9,11-12,29H2,1H3,(H,30,38)(H,31,33)(H,34,35)(H,39,40)/t13-,14+,17-,18+,19+,21+,28+/m1/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
4-Hydroxy-17b-estradiol-2-S-glutathioneGenerator
4-Hydroxy-17β-estradiol-2-S-glutathioneGenerator
Chemical FormulaC28H39N3O9S
Average Molecular Weight593.689
Monoisotopic Molecular Weight593.240700551
IUPAC Name(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(1R,10S,11R,14S,15S)-5,6,14-trihydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-4-yl]sulfanyl}ethyl]-C-hydroxycarbonimidoyl}butanoic acid
Traditional Name(2S)-2-amino-4-{[(1R)-1-(carboxymethyl-C-hydroxycarbonimidoyl)-2-{[(1R,10S,11R,14S,15S)-5,6,14-trihydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-4-yl]sulfanyl}ethyl]-C-hydroxycarbonimidoyl}butanoic acid
CAS Registry NumberNot Available
SMILES
C[C@]12CC[C@@H]3[C@H](CCC4=C(O)C(O)=C(SC[C@H](N=C(O)CC[C@H](N)C(O)=O)C(O)=NCC(O)=O)C=C34)[C@H]1CC[C@@H]2O
InChI Identifier
InChI=1S/C28H39N3O9S/c1-28-9-8-13-14(17(28)4-6-21(28)32)2-3-15-16(13)10-20(25(37)24(15)36)41-12-19(26(38)30-11-23(34)35)31-22(33)7-5-18(29)27(39)40/h10,13-14,17-19,21,32,36-37H,2-9,11-12,29H2,1H3,(H,30,38)(H,31,33)(H,34,35)(H,39,40)/t13-,14+,17-,18+,19+,21+,28+/m1/s1
InChI KeyARFSXJIGVSWGDY-AGFNSGRBSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as vitamin d and derivatives. Vitamin D and derivatives are compounds containing a secosteroid backbone, usually secoergostane or secocholestane.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassVitamin D and derivatives
Direct ParentVitamin D and derivatives
Alternative Parents
Substituents
  • Triterpenoid
  • Tertiary alcohol
  • Cyclic alcohol
  • Secondary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.03 g/LALOGPS
logP-0.52ALOGPS
logP-0.097ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)1.82ChemAxon
pKa (Strongest Basic)9.25ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area226.49 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity150.56 m³·mol⁻¹ChemAxon
Polarizability62.96 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-257.35230932474
DeepCCS[M+Na]+231.87830932474
AllCCS[M+H]+228.932859911
AllCCS[M+H-H2O]+228.132859911
AllCCS[M+NH4]+229.532859911
AllCCS[M+Na]+229.732859911
AllCCS[M-H]-216.632859911
AllCCS[M+Na-2H]-219.132859911
AllCCS[M+HCOO]-222.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-Hydroxy-17beta-estradiol-2-S-glutathioneC[C@]12CC[C@@H]3[C@H](CCC4=C(O)C(O)=C(SC[C@H](N=C(O)CC[C@H](N)C(O)=O)C(O)=NCC(O)=O)C=C34)[C@H]1CC[C@@H]2O5251.0Standard polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathioneC[C@]12CC[C@@H]3[C@H](CCC4=C(O)C(O)=C(SC[C@H](N=C(O)CC[C@H](N)C(O)=O)C(O)=NCC(O)=O)C=C34)[C@H]1CC[C@@H]2O4790.5Standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathioneC[C@]12CC[C@@H]3[C@H](CCC4=C(O)C(O)=C(SC[C@H](N=C(O)CC[C@H](N)C(O)=O)C(O)=NCC(O)=O)C=C34)[C@H]1CC[C@@H]2O5261.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-Hydroxy-17beta-estradiol-2-S-glutathione,1TMS,isomer #1C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O)=C(O)C(O[Si](C)(C)C)=C4CC[C@@H]3[C@H]1CC[C@@H]2O5112.6Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,1TMS,isomer #2C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O)=C(O[Si](C)(C)C)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O5110.3Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,1TMS,isomer #3C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C)C(O)=NCC(=O)O)=C(O)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O5183.3Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,1TMS,isomer #4C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(O)=NCC(=O)O)=C(O)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O5047.8Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,1TMS,isomer #5C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(=NCC(=O)O)O[Si](C)(C)C)=C(O)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O5144.1Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,1TMS,isomer #6C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O[Si](C)(C)C)=C(O)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O5130.9Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,1TMS,isomer #7C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O)=C(O)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O[Si](C)(C)C5167.9Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,1TMS,isomer #8C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C)C(=O)O)C(O)=NCC(=O)O)=C(O)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O5200.6Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,2TMS,isomer #1C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C)C(O)=NCC(=O)O)=C(O)C(O[Si](C)(C)C)=C4CC[C@@H]3[C@H]1CC[C@@H]2O5003.9Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,2TMS,isomer #10C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(=NCC(=O)O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O4938.1Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,2TMS,isomer #11C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O4924.2Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,2TMS,isomer #12C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O)=C(O[Si](C)(C)C)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O[Si](C)(C)C4939.1Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,2TMS,isomer #13C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C)C(=O)O)C(O)=NCC(=O)O)=C(O[Si](C)(C)C)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O5012.2Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,2TMS,isomer #14C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(CC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)=NCC(=O)O)=C(O)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O4944.5Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,2TMS,isomer #15C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)=C(O)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O4999.5Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,2TMS,isomer #16C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)=C(O)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O5016.6Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,2TMS,isomer #17C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C)C(O)=NCC(=O)O)=C(O)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O[Si](C)(C)C5038.8Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,2TMS,isomer #18C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(CC[C@H](N[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)C(O)=NCC(=O)O)=C(O)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O5103.0Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,2TMS,isomer #19C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)=C(O)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O4910.2Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,2TMS,isomer #2C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(O)=NCC(=O)O)=C(O)C(O[Si](C)(C)C)=C4CC[C@@H]3[C@H]1CC[C@@H]2O4904.7Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,2TMS,isomer #20C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)=C(O)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O4928.0Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,2TMS,isomer #21C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(O)=NCC(=O)O)=C(O)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O[Si](C)(C)C4936.3Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,2TMS,isomer #22C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(O)=NCC(=O)O)=C(O)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O5001.5Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,2TMS,isomer #23C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)=C(O)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O4963.6Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,2TMS,isomer #24C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(=NCC(=O)O)O[Si](C)(C)C)=C(O)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O[Si](C)(C)C4996.4Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,2TMS,isomer #25C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C)C(=O)O)C(=NCC(=O)O)O[Si](C)(C)C)=C(O)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O5060.1Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,2TMS,isomer #26C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O[Si](C)(C)C)=C(O)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O[Si](C)(C)C5007.3Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,2TMS,isomer #27C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C)C(=O)O)C(O)=NCC(=O)O[Si](C)(C)C)=C(O)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O5053.3Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,2TMS,isomer #28C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C)C(=O)O)C(O)=NCC(=O)O)=C(O)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O[Si](C)(C)C5066.7Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,2TMS,isomer #29C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(O)=NCC(=O)O)=C(O)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O5268.9Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,2TMS,isomer #3C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(=NCC(=O)O)O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4CC[C@@H]3[C@H]1CC[C@@H]2O4951.5Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,2TMS,isomer #4C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4CC[C@@H]3[C@H]1CC[C@@H]2O4962.0Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,2TMS,isomer #5C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4CC[C@@H]3[C@H]1CC[C@@H]2O4969.9Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,2TMS,isomer #6C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O)=C(O)C(O[Si](C)(C)C)=C4CC[C@@H]3[C@H]1CC[C@@H]2O[Si](C)(C)C4970.6Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,2TMS,isomer #7C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C)C(=O)O)C(O)=NCC(=O)O)=C(O)C(O[Si](C)(C)C)=C4CC[C@@H]3[C@H]1CC[C@@H]2O5023.3Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,2TMS,isomer #8C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C)C(O)=NCC(=O)O)=C(O[Si](C)(C)C)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O4988.7Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,2TMS,isomer #9C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(O)=NCC(=O)O)=C(O[Si](C)(C)C)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O4864.2Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,3TMS,isomer #1C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(CC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)=NCC(=O)O)=C(O)C(O[Si](C)(C)C)=C4CC[C@@H]3[C@H]1CC[C@@H]2O4810.0Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,3TMS,isomer #10C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(O)=NCC(=O)O)=C(O)C(O[Si](C)(C)C)=C4CC[C@@H]3[C@H]1CC[C@@H]2O[Si](C)(C)C4811.1Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,3TMS,isomer #11C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(O)=NCC(=O)O)=C(O)C(O[Si](C)(C)C)=C4CC[C@@H]3[C@H]1CC[C@@H]2O4863.3Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,3TMS,isomer #12C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4CC[C@@H]3[C@H]1CC[C@@H]2O4822.6Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,3TMS,isomer #13C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(=NCC(=O)O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4CC[C@@H]3[C@H]1CC[C@@H]2O4818.7Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,3TMS,isomer #14C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(=NCC(=O)O)O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4CC[C@@H]3[C@H]1CC[C@@H]2O[Si](C)(C)C4837.1Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,3TMS,isomer #15C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C)C(=O)O)C(=NCC(=O)O)O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4CC[C@@H]3[C@H]1CC[C@@H]2O4884.7Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,3TMS,isomer #16C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4CC[C@@H]3[C@H]1CC[C@@H]2O4852.9Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,3TMS,isomer #17C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4CC[C@@H]3[C@H]1CC[C@@H]2O[Si](C)(C)C4868.2Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,3TMS,isomer #18C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C)C(=O)O)C(O)=NCC(=O)O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4CC[C@@H]3[C@H]1CC[C@@H]2O4906.5Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,3TMS,isomer #19C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4CC[C@@H]3[C@H]1CC[C@@H]2O[Si](C)(C)C4855.5Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,3TMS,isomer #2C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4CC[C@@H]3[C@H]1CC[C@@H]2O4848.1Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,3TMS,isomer #20C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C)C(=O)O)C(O)=NCC(=O)O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4CC[C@@H]3[C@H]1CC[C@@H]2O4921.0Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,3TMS,isomer #21C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C)C(=O)O)C(O)=NCC(=O)O)=C(O)C(O[Si](C)(C)C)=C4CC[C@@H]3[C@H]1CC[C@@H]2O[Si](C)(C)C4916.2Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,3TMS,isomer #22C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(O)=NCC(=O)O)=C(O)C(O[Si](C)(C)C)=C4CC[C@@H]3[C@H]1CC[C@@H]2O5070.2Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,3TMS,isomer #23C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(CC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)=NCC(=O)O)=C(O[Si](C)(C)C)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O4776.3Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,3TMS,isomer #24C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O4834.1Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,3TMS,isomer #25C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O4838.3Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,3TMS,isomer #26C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C)C(O)=NCC(=O)O)=C(O[Si](C)(C)C)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O[Si](C)(C)C4837.5Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,3TMS,isomer #27C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(CC[C@H](N[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)C(O)=NCC(=O)O)=C(O[Si](C)(C)C)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O4904.3Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,3TMS,isomer #28C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O4739.1Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,3TMS,isomer #29C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O4761.7Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,3TMS,isomer #3C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4CC[C@@H]3[C@H]1CC[C@@H]2O4875.3Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,3TMS,isomer #30C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(O)=NCC(=O)O)=C(O[Si](C)(C)C)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O[Si](C)(C)C4753.7Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,3TMS,isomer #31C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(O)=NCC(=O)O)=C(O[Si](C)(C)C)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O4826.2Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,3TMS,isomer #32C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O4790.7Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,3TMS,isomer #33C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(=NCC(=O)O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O[Si](C)(C)C4797.7Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,3TMS,isomer #34C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C)C(=O)O)C(=NCC(=O)O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O4860.9Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,3TMS,isomer #35C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O[Si](C)(C)C4806.4Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,3TMS,isomer #36C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C)C(=O)O)C(O)=NCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O4871.7Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,3TMS,isomer #37C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C)C(=O)O)C(O)=NCC(=O)O)=C(O[Si](C)(C)C)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O[Si](C)(C)C4866.1Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,3TMS,isomer #38C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(O)=NCC(=O)O)=C(O[Si](C)(C)C)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O5061.5Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,3TMS,isomer #39C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(CC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)=C(O)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O4787.2Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,3TMS,isomer #4C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C)C(O)=NCC(=O)O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4CC[C@@H]3[C@H]1CC[C@@H]2O4865.7Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,3TMS,isomer #40C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(CC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)=C(O)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O4821.3Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,3TMS,isomer #41C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(CC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)=NCC(=O)O)=C(O)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O[Si](C)(C)C4829.4Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,3TMS,isomer #42C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)=NCC(=O)O)=C(O)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O4900.2Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,3TMS,isomer #43C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)=C(O)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O4850.8Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,3TMS,isomer #44C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)=C(O)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O[Si](C)(C)C4875.2Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,3TMS,isomer #45C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(CC[C@H](N[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)=C(O)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O4925.1Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,3TMS,isomer #46C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)=C(O)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O[Si](C)(C)C4903.5Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,3TMS,isomer #47C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(CC[C@H](N[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)=C(O)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O4948.5Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,3TMS,isomer #48C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(CC[C@H](N[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)C(O)=NCC(=O)O)=C(O)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O[Si](C)(C)C4970.3Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,3TMS,isomer #49C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C(O)=NCC(=O)O)=C(O)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O5152.0Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,3TMS,isomer #5C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C)C(O)=NCC(=O)O)=C(O)C(O[Si](C)(C)C)=C4CC[C@@H]3[C@H]1CC[C@@H]2O[Si](C)(C)C4879.4Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,3TMS,isomer #50C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)=C(O)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O4776.1Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,3TMS,isomer #51C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)=C(O)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O[Si](C)(C)C4800.5Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,3TMS,isomer #52C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)=C(O)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O4853.5Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,3TMS,isomer #53C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)=C(O)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O[Si](C)(C)C4833.9Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,3TMS,isomer #54C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)=C(O)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O4893.4Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,3TMS,isomer #55C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(O)=NCC(=O)O)=C(O)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O[Si](C)(C)C4897.1Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,3TMS,isomer #56C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(O)=NCC(=O)O)=C(O)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O5100.0Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,3TMS,isomer #57C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)=C(O)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O[Si](C)(C)C4849.9Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,3TMS,isomer #58C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C)C(=O)O)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)=C(O)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O4898.4Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,3TMS,isomer #59C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C)C(=O)O)C(=NCC(=O)O)O[Si](C)(C)C)=C(O)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O[Si](C)(C)C4926.4Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,3TMS,isomer #6C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(CC[C@H](N[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)C(O)=NCC(=O)O)=C(O)C(O[Si](C)(C)C)=C4CC[C@@H]3[C@H]1CC[C@@H]2O4927.3Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,3TMS,isomer #60C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)=C(O)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O5099.7Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,3TMS,isomer #61C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C)C(=O)O)C(O)=NCC(=O)O[Si](C)(C)C)=C(O)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O[Si](C)(C)C4944.1Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,3TMS,isomer #62C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)=C(O)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O5123.7Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,3TMS,isomer #63C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(O)=NCC(=O)O)=C(O)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O[Si](C)(C)C5137.4Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,3TMS,isomer #7C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4CC[C@@H]3[C@H]1CC[C@@H]2O4774.7Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,3TMS,isomer #8C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4CC[C@@H]3[C@H]1CC[C@@H]2O4806.8Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,3TMS,isomer #9C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(O)=NCC(=O)O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4CC[C@@H]3[C@H]1CC[C@@H]2O4794.6Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,4TMS,isomer #1C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(CC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4CC[C@@H]3[C@H]1CC[C@@H]2O4712.4Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,4TMS,isomer #10C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4CC[C@@H]3[C@H]1CC[C@@H]2O4785.4Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,4TMS,isomer #11C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4CC[C@@H]3[C@H]1CC[C@@H]2O[Si](C)(C)C4812.5Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,4TMS,isomer #12C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(CC[C@H](N[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4CC[C@@H]3[C@H]1CC[C@@H]2O4842.9Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,4TMS,isomer #13C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C)C(O)=NCC(=O)O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4CC[C@@H]3[C@H]1CC[C@@H]2O[Si](C)(C)C4767.0Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,4TMS,isomer #14C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(CC[C@H](N[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)C(O)=NCC(=O)O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4CC[C@@H]3[C@H]1CC[C@@H]2O4840.0Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,4TMS,isomer #15C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(CC[C@H](N[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)C(O)=NCC(=O)O)=C(O)C(O[Si](C)(C)C)=C4CC[C@@H]3[C@H]1CC[C@@H]2O[Si](C)(C)C4843.0Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,4TMS,isomer #16C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C(O)=NCC(=O)O)=C(O)C(O[Si](C)(C)C)=C4CC[C@@H]3[C@H]1CC[C@@H]2O5002.6Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,4TMS,isomer #17C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4CC[C@@H]3[C@H]1CC[C@@H]2O4689.3Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,4TMS,isomer #18C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4CC[C@@H]3[C@H]1CC[C@@H]2O4683.7Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,4TMS,isomer #19C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4CC[C@@H]3[C@H]1CC[C@@H]2O[Si](C)(C)C4700.4Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,4TMS,isomer #2C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(CC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4CC[C@@H]3[C@H]1CC[C@@H]2O4736.7Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,4TMS,isomer #20C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4CC[C@@H]3[C@H]1CC[C@@H]2O4756.2Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,4TMS,isomer #21C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4CC[C@@H]3[C@H]1CC[C@@H]2O4724.7Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,4TMS,isomer #22C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4CC[C@@H]3[C@H]1CC[C@@H]2O[Si](C)(C)C4738.6Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,4TMS,isomer #23C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4CC[C@@H]3[C@H]1CC[C@@H]2O4796.1Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,4TMS,isomer #24C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(O)=NCC(=O)O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4CC[C@@H]3[C@H]1CC[C@@H]2O[Si](C)(C)C4711.1Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,4TMS,isomer #25C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(O)=NCC(=O)O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4CC[C@@H]3[C@H]1CC[C@@H]2O4794.7Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,4TMS,isomer #26C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(O)=NCC(=O)O)=C(O)C(O[Si](C)(C)C)=C4CC[C@@H]3[C@H]1CC[C@@H]2O[Si](C)(C)C4798.6Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,4TMS,isomer #27C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(O)=NCC(=O)O)=C(O)C(O[Si](C)(C)C)=C4CC[C@@H]3[C@H]1CC[C@@H]2O4962.0Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,4TMS,isomer #28C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4CC[C@@H]3[C@H]1CC[C@@H]2O4728.3Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,4TMS,isomer #29C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4CC[C@@H]3[C@H]1CC[C@@H]2O[Si](C)(C)C4747.5Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,4TMS,isomer #3C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(CC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)=NCC(=O)O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4CC[C@@H]3[C@H]1CC[C@@H]2O4718.3Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,4TMS,isomer #30C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C)C(=O)O)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4CC[C@@H]3[C@H]1CC[C@@H]2O4790.4Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,4TMS,isomer #31C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(=NCC(=O)O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4CC[C@@H]3[C@H]1CC[C@@H]2O[Si](C)(C)C4727.6Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,4TMS,isomer #32C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C)C(=O)O)C(=NCC(=O)O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4CC[C@@H]3[C@H]1CC[C@@H]2O4800.6Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,4TMS,isomer #33C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C)C(=O)O)C(=NCC(=O)O)O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4CC[C@@H]3[C@H]1CC[C@@H]2O[Si](C)(C)C4800.8Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,4TMS,isomer #34C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4CC[C@@H]3[C@H]1CC[C@@H]2O4942.6Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,4TMS,isomer #35C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4CC[C@@H]3[C@H]1CC[C@@H]2O[Si](C)(C)C4769.4Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,4TMS,isomer #36C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C)C(=O)O)C(O)=NCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4CC[C@@H]3[C@H]1CC[C@@H]2O4834.4Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,4TMS,isomer #37C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C)C(=O)O)C(O)=NCC(=O)O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4CC[C@@H]3[C@H]1CC[C@@H]2O[Si](C)(C)C4834.7Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,4TMS,isomer #38C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4CC[C@@H]3[C@H]1CC[C@@H]2O4972.9Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,4TMS,isomer #39C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C)C(=O)O)C(O)=NCC(=O)O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4CC[C@@H]3[C@H]1CC[C@@H]2O[Si](C)(C)C4832.7Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,4TMS,isomer #4C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(CC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)=NCC(=O)O)=C(O)C(O[Si](C)(C)C)=C4CC[C@@H]3[C@H]1CC[C@@H]2O[Si](C)(C)C4736.6Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,4TMS,isomer #40C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(O)=NCC(=O)O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4CC[C@@H]3[C@H]1CC[C@@H]2O4971.9Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,4TMS,isomer #41C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(O)=NCC(=O)O)=C(O)C(O[Si](C)(C)C)=C4CC[C@@H]3[C@H]1CC[C@@H]2O[Si](C)(C)C4985.5Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,4TMS,isomer #42C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(CC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O4700.7Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,4TMS,isomer #43C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(CC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O4707.5Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,4TMS,isomer #44C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(CC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)=NCC(=O)O)=C(O[Si](C)(C)C)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O[Si](C)(C)C4687.4Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,4TMS,isomer #45C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)=NCC(=O)O)=C(O[Si](C)(C)C)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O4777.8Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,4TMS,isomer #46C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O4757.6Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,4TMS,isomer #47C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O[Si](C)(C)C4737.0Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,4TMS,isomer #48C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(CC[C@H](N[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O4806.5Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,4TMS,isomer #49C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O[Si](C)(C)C4754.1Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,4TMS,isomer #5C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)=NCC(=O)O)=C(O)C(O[Si](C)(C)C)=C4CC[C@@H]3[C@H]1CC[C@@H]2O4800.8Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,4TMS,isomer #50C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(CC[C@H](N[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O4818.6Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,4TMS,isomer #51C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(CC[C@H](N[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)C(O)=NCC(=O)O)=C(O[Si](C)(C)C)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O[Si](C)(C)C4799.8Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,4TMS,isomer #52C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C(O)=NCC(=O)O)=C(O[Si](C)(C)C)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O4993.1Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,4TMS,isomer #53C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O4667.3Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,4TMS,isomer #54C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O[Si](C)(C)C4653.2Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,4TMS,isomer #55C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O4739.0Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,4TMS,isomer #56C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O[Si](C)(C)C4686.1Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,4TMS,isomer #57C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O4771.2Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,4TMS,isomer #58C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(O)=NCC(=O)O)=C(O[Si](C)(C)C)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O[Si](C)(C)C4747.1Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,4TMS,isomer #59C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(O)=NCC(=O)O)=C(O[Si](C)(C)C)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O4932.9Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,4TMS,isomer #6C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4CC[C@@H]3[C@H]1CC[C@@H]2O4767.8Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,4TMS,isomer #60C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O[Si](C)(C)C4707.4Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,4TMS,isomer #61C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C)C(=O)O)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O4770.5Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,4TMS,isomer #62C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C)C(=O)O)C(=NCC(=O)O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O[Si](C)(C)C4764.7Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,4TMS,isomer #63C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O4937.1Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,4TMS,isomer #64C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C)C(=O)O)C(O)=NCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O[Si](C)(C)C4780.7Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,4TMS,isomer #65C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O4956.2Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,4TMS,isomer #66C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(O)=NCC(=O)O)=C(O[Si](C)(C)C)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O[Si](C)(C)C4951.0Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,4TMS,isomer #67C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(CC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)=C(O)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O4688.1Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,4TMS,isomer #68C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(CC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)=C(O)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O[Si](C)(C)C4704.7Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,4TMS,isomer #69C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)=C(O)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O4781.4Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,4TMS,isomer #7C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4CC[C@@H]3[C@H]1CC[C@@H]2O4746.9Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,4TMS,isomer #70C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(CC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)=C(O)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O[Si](C)(C)C4745.1Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,4TMS,isomer #71C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)=C(O)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O4824.9Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,4TMS,isomer #72C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)=NCC(=O)O)=C(O)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O[Si](C)(C)C4828.5Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,4TMS,isomer #73C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C(O)=NCC(=O)O)=C(O)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O5021.9Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,4TMS,isomer #74C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)=C(O)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O[Si](C)(C)C4756.5Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,4TMS,isomer #75C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(CC[C@H](N[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)=C(O)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O4815.9Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,4TMS,isomer #76C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(CC[C@H](N[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)=C(O)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O[Si](C)(C)C4836.5Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,4TMS,isomer #77C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)=C(O)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O5013.9Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,4TMS,isomer #78C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(CC[C@H](N[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)=C(O)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O[Si](C)(C)C4859.7Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,4TMS,isomer #79C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)=C(O)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O5040.4Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,4TMS,isomer #8C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4CC[C@@H]3[C@H]1CC[C@@H]2O[Si](C)(C)C4772.1Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,4TMS,isomer #80C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C(O)=NCC(=O)O)=C(O)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O[Si](C)(C)C5050.0Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,4TMS,isomer #81C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)=C(O)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O[Si](C)(C)C4699.6Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,4TMS,isomer #82C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)=C(O)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O4777.6Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,4TMS,isomer #83C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)=C(O)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O[Si](C)(C)C4789.4Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,4TMS,isomer #84C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)=C(O)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O4964.6Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,4TMS,isomer #85C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)=C(O)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O[Si](C)(C)C4826.0Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,4TMS,isomer #86C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)=C(O)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O5001.4Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,4TMS,isomer #87C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(O)=NCC(=O)O)=C(O)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O[Si](C)(C)C5021.9Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,4TMS,isomer #88C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C)C(=O)O)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)=C(O)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O[Si](C)(C)C4811.0Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,4TMS,isomer #89C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)=C(O)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O4985.3Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,4TMS,isomer #9C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(CC[C@H](N[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4CC[C@@H]3[C@H]1CC[C@@H]2O4813.7Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,4TMS,isomer #90C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)=C(O)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O[Si](C)(C)C4992.7Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,4TMS,isomer #91C[C@]12CC[C@H]3C4=CC(SC[C@H](N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)=C(O)C(O)=C4CC[C@@H]3[C@H]1CC[C@@H]2O[Si](C)(C)C5031.4Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=C(O)C(SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O)=CC2=C1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H](O)CC[C@H]125329.2Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=C(SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O)C=C2C(=C1O)CC[C@H]1[C@H]2CC[C@]2(C)[C@@H](O)CC[C@H]125317.3Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(CC[C@H](N)C(=O)O)=N[C@@H](CSC1=CC2=C(CC[C@H]3[C@H]2CC[C@]2(C)[C@@H](O)CC[C@H]32)C(O)=C1O)C(O)=NCC(=O)O5393.0Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(O)=N[C@@H](CSC1=CC2=C(CC[C@H]3[C@H]2CC[C@]2(C)[C@@H](O)CC[C@H]32)C(O)=C1O)C(O)=NCC(=O)O5312.7Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=NCC(=O)O)[C@H](CSC1=CC2=C(CC[C@H]3[C@H]2CC[C@]2(C)[C@@H](O)CC[C@H]32)C(O)=C1O)N=C(O)CC[C@H](N)C(=O)O5346.8Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,1TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1=CC2=C(CC[C@H]3[C@H]2CC[C@]2(C)[C@@H](O)CC[C@H]32)C(O)=C1O)N=C(O)CC[C@H](N)C(=O)O5379.6Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,1TBDMS,isomer #7CC(C)(C)[Si](C)(C)O[C@H]1CC[C@@H]2[C@H]3CCC4=C(C=C(SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O)C(O)=C4O)[C@@H]3CC[C@]12C5379.7Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,1TBDMS,isomer #8CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1=CC2=C(CC[C@H]3[C@H]2CC[C@]2(C)[C@@H](O)CC[C@H]32)C(O)=C1O)C(O)=NCC(=O)O)C(=O)O5433.0Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=C(SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O)C=C2C(=C1O[Si](C)(C)C(C)(C)C)CC[C@H]1[C@H]2CC[C@]2(C)[C@@H](O)CC[C@H]125366.1Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(=NCC(=O)O)[C@H](CSC1=CC2=C(CC[C@H]3[C@H]2CC[C@]2(C)[C@@H](O)CC[C@H]32)C(O)=C1O[Si](C)(C)C(C)(C)C)N=C(O)CC[C@H](N)C(=O)O5342.9Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,2TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1=CC2=C(CC[C@H]3[C@H]2CC[C@]2(C)[C@@H](O)CC[C@H]32)C(O)=C1O[Si](C)(C)C(C)(C)C)N=C(O)CC[C@H](N)C(=O)O5378.5Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,2TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC1=C(SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O)C=C2C(=C1O)CC[C@H]1[C@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@H]125367.2Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,2TBDMS,isomer #13CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1=CC2=C(CC[C@H]3[C@H]2CC[C@]2(C)[C@@H](O)CC[C@H]32)C(O)=C1O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O)C(=O)O5444.1Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,2TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(=N[C@@H](CSC1=CC2=C(CC[C@H]3[C@H]2CC[C@]2(C)[C@@H](O)CC[C@H]32)C(O)=C1O)C(O)=NCC(=O)O)O[Si](C)(C)C(C)(C)C5368.0Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,2TBDMS,isomer #15CC(C)(C)[Si](C)(C)OC(CC[C@H](N)C(=O)O)=N[C@@H](CSC1=CC2=C(CC[C@H]3[C@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@H]32)C(O)=C1O)C(O)=NCC(=O)O5442.0Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,2TBDMS,isomer #16CC(C)(C)[Si](C)(C)OC(CC[C@H](N)C(=O)O)=N[C@@H](CSC1=CC2=C(CC[C@H]3[C@H]2CC[C@]2(C)[C@@H](O)CC[C@H]32)C(O)=C1O)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C5397.3Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,2TBDMS,isomer #17CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1=CC2=C(CC[C@H]3[C@H]2CC[C@]2(C)[C@@H](O)CC[C@H]32)C(O)=C1O)N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C(C)(C)C5444.3Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,2TBDMS,isomer #18CC(C)(C)[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1=CC2=C(CC[C@H]3[C@H]2CC[C@]2(C)[C@@H](O)CC[C@H]32)C(O)=C1O)C(O)=NCC(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O5515.6Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,2TBDMS,isomer #19CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(O)=N[C@@H](CSC1=CC2=C(CC[C@H]3[C@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@H]32)C(O)=C1O)C(O)=NCC(=O)O5385.1Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(CC[C@H](N)C(=O)O)=N[C@@H](CSC1=CC2=C(CC[C@H]3[C@H]2CC[C@]2(C)[C@@H](O)CC[C@H]32)C(O[Si](C)(C)C(C)(C)C)=C1O)C(O)=NCC(=O)O5401.4Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,2TBDMS,isomer #20CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(O)=N[C@@H](CSC1=CC2=C(CC[C@H]3[C@H]2CC[C@]2(C)[C@@H](O)CC[C@H]32)C(O)=C1O)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C5341.1Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,2TBDMS,isomer #21CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1=CC2=C(CC[C@H]3[C@H]2CC[C@]2(C)[C@@H](O)CC[C@H]32)C(O)=C1O)N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C5395.4Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,2TBDMS,isomer #22CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1=CC2=C(CC[C@H]3[C@H]2CC[C@]2(C)[C@@H](O)CC[C@H]32)C(O)=C1O)C(O)=NCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C5452.5Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,2TBDMS,isomer #23CC(C)(C)[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C(C)(C)C)[C@H](CSC1=CC2=C(CC[C@H]3[C@H]2CC[C@]2(C)[C@@H](O)CC[C@H]32)C(O)=C1O)N=C(O)CC[C@H](N)C(=O)O5392.0Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,2TBDMS,isomer #24CC(C)(C)[Si](C)(C)OC(=NCC(=O)O)[C@H](CSC1=CC2=C(CC[C@H]3[C@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@H]32)C(O)=C1O)N=C(O)CC[C@H](N)C(=O)O5394.0Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,2TBDMS,isomer #25CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1=CC2=C(CC[C@H]3[C@H]2CC[C@]2(C)[C@@H](O)CC[C@H]32)C(O)=C1O)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O5462.6Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,2TBDMS,isomer #26CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1=CC2=C(CC[C@H]3[C@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@H]32)C(O)=C1O)N=C(O)CC[C@H](N)C(=O)O5443.4Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,2TBDMS,isomer #27CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1=CC2=C(CC[C@H]3[C@H]2CC[C@]2(C)[C@@H](O)CC[C@H]32)C(O)=C1O)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O5512.1Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,2TBDMS,isomer #28CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1=CC2=C(CC[C@H]3[C@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@H]32)C(O)=C1O)C(O)=NCC(=O)O)C(=O)O5494.7Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,2TBDMS,isomer #29CC(C)(C)[Si](C)(C)N([C@@H](CCC(O)=N[C@@H](CSC1=CC2=C(CC[C@H]3[C@H]2CC[C@]2(C)[C@@H](O)CC[C@H]32)C(O)=C1O)C(O)=NCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C5666.1Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(O)=N[C@@H](CSC1=CC2=C(CC[C@H]3[C@H]2CC[C@]2(C)[C@@H](O)CC[C@H]32)C(O[Si](C)(C)C(C)(C)C)=C1O)C(O)=NCC(=O)O5340.7Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=NCC(=O)O)[C@H](CSC1=CC2=C(CC[C@H]3[C@H]2CC[C@]2(C)[C@@H](O)CC[C@H]32)C(O[Si](C)(C)C(C)(C)C)=C1O)N=C(O)CC[C@H](N)C(=O)O5356.6Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1=CC2=C(CC[C@H]3[C@H]2CC[C@]2(C)[C@@H](O)CC[C@H]32)C(O[Si](C)(C)C(C)(C)C)=C1O)N=C(O)CC[C@H](N)C(=O)O5399.4Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1=C(O)C(SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O)=CC2=C1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@H]125385.7Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1=CC2=C(CC[C@H]3[C@H]2CC[C@]2(C)[C@@H](O)CC[C@H]32)C(O[Si](C)(C)C(C)(C)C)=C1O)C(O)=NCC(=O)O)C(=O)O5465.2Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(CC[C@H](N)C(=O)O)=N[C@@H](CSC1=CC2=C(CC[C@H]3[C@H]2CC[C@]2(C)[C@@H](O)CC[C@H]32)C(O)=C1O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O5394.6Semi standard non polar33892256
4-Hydroxy-17beta-estradiol-2-S-glutathione,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(O)=N[C@@H](CSC1=CC2=C(CC[C@H]3[C@H]2CC[C@]2(C)[C@@H](O)CC[C@H]32)C(O)=C1O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O5312.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxy-17beta-estradiol-2-S-glutathione GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-4000190000-b335a11b7ff98b6b79102017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxy-17beta-estradiol-2-S-glutathione GC-MS (1 TMS) - 70eV, Positivesplash10-00di-3000029000-179af1260f8efaf267972017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxy-17beta-estradiol-2-S-glutathione GC-MS ("4-Hydroxy-17beta-estradiol-2-S-glutathione,1TMS,#1" TMS) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxy-17beta-estradiol-2-S-glutathione GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxy-17beta-estradiol-2-S-glutathione GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxy-17beta-estradiol-2-S-glutathione GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxy-17beta-estradiol-2-S-glutathione GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxy-17beta-estradiol-2-S-glutathione GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxy-17beta-estradiol-2-S-glutathione GC-MS (TMS_1_7) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxy-17beta-estradiol-2-S-glutathione GC-MS (TMS_1_8) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxy-17beta-estradiol-2-S-glutathione GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxy-17beta-estradiol-2-S-glutathione GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxy-17beta-estradiol-2-S-glutathione GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxy-17beta-estradiol-2-S-glutathione GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxy-17beta-estradiol-2-S-glutathione GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxy-17beta-estradiol-2-S-glutathione GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxy-17beta-estradiol-2-S-glutathione GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxy-17beta-estradiol-2-S-glutathione GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxy-17beta-estradiol-2-S-glutathione GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxy-17beta-estradiol-2-S-glutathione GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxy-17beta-estradiol-2-S-glutathione GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxy-17beta-estradiol-2-S-glutathione GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxy-17beta-estradiol-2-S-glutathione GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxy-17beta-estradiol-2-S-glutathione GC-MS (TMS_2_14) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxy-17beta-estradiol-2-S-glutathione GC-MS (TMS_2_15) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-17beta-estradiol-2-S-glutathione 10V, Positive-QTOFsplash10-0201-2011390000-22b55918c3fd6c4bd8502017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-17beta-estradiol-2-S-glutathione 20V, Positive-QTOFsplash10-00di-9003660000-4f8bd8a02216c8aba56e2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-17beta-estradiol-2-S-glutathione 40V, Positive-QTOFsplash10-00di-9132010000-a05557972344652b9b172017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-17beta-estradiol-2-S-glutathione 10V, Negative-QTOFsplash10-00r6-0014090000-782770799d4938d6975b2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-17beta-estradiol-2-S-glutathione 20V, Negative-QTOFsplash10-0gb9-0129010000-e9471a13aa2365afb5b42017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-17beta-estradiol-2-S-glutathione 40V, Negative-QTOFsplash10-0fr7-2914000000-0e82b0c0d9b8e89b490f2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-17beta-estradiol-2-S-glutathione 10V, Positive-QTOFsplash10-002f-0000490000-72d253b654e7cd734f432021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-17beta-estradiol-2-S-glutathione 20V, Positive-QTOFsplash10-05pt-1021950000-fb96ecbb0c7aac7532802021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-17beta-estradiol-2-S-glutathione 40V, Positive-QTOFsplash10-01p9-9412400000-9b0722f8a13b3316d06b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-17beta-estradiol-2-S-glutathione 10V, Negative-QTOFsplash10-00di-1030190000-0ae71254a256f0bcf3102021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-17beta-estradiol-2-S-glutathione 20V, Negative-QTOFsplash10-01dl-4812290000-04d864fc92de1422ec302021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-17beta-estradiol-2-S-glutathione 40V, Negative-QTOFsplash10-002f-8900000000-161e1ee18b2087351a5d2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12895035
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Thiele I, Swainston N, Fleming RM, Hoppe A, Sahoo S, Aurich MK, Haraldsdottir H, Mo ML, Rolfsson O, Stobbe MD, Thorleifsson SG, Agren R, Bolling C, Bordel S, Chavali AK, Dobson P, Dunn WB, Endler L, Hala D, Hucka M, Hull D, Jameson D, Jamshidi N, Jonsson JJ, Juty N, Keating S, Nookaew I, Le Novere N, Malys N, Mazein A, Papin JA, Price ND, Selkov E Sr, Sigurdsson MI, Simeonidis E, Sonnenschein N, Smallbone K, Sorokin A, van Beek JH, Weichart D, Goryanin I, Nielsen J, Westerhoff HV, Kell DB, Mendes P, Palsson BO: A community-driven global reconstruction of human metabolism. Nat Biotechnol. 2013 May;31(5):419-25. doi: 10.1038/nbt.2488. Epub 2013 Mar 3. [PubMed:23455439 ]