Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-22 19:49:21 UTC

Update Date

2021-09-14 15:42:06 UTC

HMDB ID

HMDB0061124

Secondary Accession Numbers

HMDB61124

Metabolite Identification

Common Name

4-Hydroxytamoxifen-N-glucuronide

Description

4-Hydroxytamoxifen-N-glucuronide belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. 4-Hydroxytamoxifen-N-glucuronide is a strong basic compound (based on its pKa). 4-hydroxytamoxifen-N-glucuronide and uridine 5'-diphosphate can be biosynthesized from 4-hydroxytamoxifen and uridine diphosphate glucuronic acid; which is mediated by the enzyme UDP-glucuronosyltransferase 1-4. In humans, 4-hydroxytamoxifen-N-glucuronide is involved in tamoxifen action pathway. 4-Hydroxytamoxifen-N-glucuronide is a metabolite of tamoxifen. Tamoxifen is an antagonist of the estrogen receptor in breast tissue via its active metabolite, hydroxytamoxifen. In other tissues such as the endometrium, it behaves as an agonist, and thus may be characterized as a mixed agonist/antagonist. Tamoxifen is the usual endocrine therapy for hormone receptor-positive breast cancer in pre-menopausal women, and is also a standard in post-menopausal women although aromatase inhibitors are also frequently used in that setting.

Structure

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


  Mrv0541 07221312492D          

 40 43  0  0  0  0            999 V2000
    2.8579   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2869   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4303   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
  4  5  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 12 15  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 21 26  2  0  0  0  0
 24 27  1  0  0  0  0
 11 21  1  0  0  0  0
  8 11  1  0  0  0  0
  2  4  1  0  0  0  0
  3 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 29 34  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  1  0  0  0
 31 36  1  1  0  0  0
 35 37  1  0  0  0  0
 35 38  2  0  0  0  0
 32 39  1  6  0  0  0
 30 40  1  6  0  0  0
M  END

HMDB0061124
     RDKit          3D
4-Hydroxytamoxifen-N-glucuronide
 73 76  0  0  0  0  0  0  0  0999 V2000
   -4.0048   -3.3336   -0.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6868   -2.3071    0.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5340   -1.0905    0.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9618    0.1075    0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7812    1.2930    0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9748    1.2283   -0.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8379    2.2851   -0.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5753    3.4772    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4723    4.5407   -0.0789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4182    3.5668    0.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5370    2.4838    0.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5329    0.0660   -0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6425    0.7307    0.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2926    0.7398    0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1445    0.0698   -0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4879    0.0841   -1.0991 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3840    0.7933   -0.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7912    0.6415   -0.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1390   -0.7394   -0.8406 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3290   -1.0663   -1.3078 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -0.5571   -0.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1733    0.2318   -1.3855 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4172    0.5183   -0.8961 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7149    1.9479   -1.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8094    2.4132   -0.7521 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7914    2.7647   -1.7284 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5844    0.2648    0.5876 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9394    0.3985    0.8674 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1854   -1.1276    0.9930 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4346   -0.9935    2.1830 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2785   -1.7055   -0.0598 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0467   -2.1305   -1.1360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7642   -0.6105   -1.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0834   -0.6058   -1.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9526   -1.1951    0.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7946   -2.1178    0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1407   -2.2255    0.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5646   -1.3486    1.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7389   -0.4135    2.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4274   -0.3426    1.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6277   -4.1718   -0.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4012   -2.9095   -1.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0460   -3.8500   -0.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6001   -2.0899    0.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9112   -2.8222    1.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2017    0.3163   -1.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7636    2.2182   -1.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1979    4.5769    0.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1827    4.4801    1.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6536    2.6307    1.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8691    1.2761    1.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4210    1.2802    0.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0910    1.8569   -0.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    0.3562    0.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7454    0.9848   -1.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4792    1.2385   -0.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3749   -1.4117   -0.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0311    0.0547    0.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1647   -0.1162   -1.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9652    3.1393   -1.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0410    1.0470    1.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0954    1.2744    1.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0582   -1.7830    1.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0238   -0.0931    2.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6456   -2.5253    0.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6515   -2.9042   -1.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3788   -1.1358   -2.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7983   -1.1334   -1.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5033   -2.8133   -0.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7989   -2.9681    0.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6020   -1.4115    1.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1318    0.2731    2.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7915    0.3993    2.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 23 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 15 33  1  0
 33 34  2  0
  3 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 11  5  1  0
 34 12  1  0
 40 35  1  0
 31 21  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  2 45  1  0
  6 46  1  0
  7 47  1  0
  9 48  1  0
 10 49  1  0
 11 50  1  0
 13 51  1  0
 14 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 21 58  1  0
 23 59  1  6
 26 60  1  0
 27 61  1  1
 28 62  1  0
 29 63  1  1
 30 64  1  0
 31 65  1  1
 32 66  1  0
 33 67  1  0
 34 68  1  0
 36 69  1  0
 37 70  1  0
 38 71  1  0
 39 72  1  0
 40 73  1  0
M  END


  Mrv0541 07221312492D          

 40 43  0  0  0  0            999 V2000
    2.8579   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2869   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4303   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
  4  5  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 12 15  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 21 26  2  0  0  0  0
 24 27  1  0  0  0  0
 11 21  1  0  0  0  0
  8 11  1  0  0  0  0
  2  4  1  0  0  0  0
  3 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 29 34  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  1  0  0  0
 31 36  1  1  0  0  0
 35 37  1  0  0  0  0
 35 38  2  0  0  0  0
 32 39  1  6  0  0  0
 30 40  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0061124

> <DATABASE_NAME>
hmdb

> <SMILES>
CC\C(=C(\C1=CC=C(O)C=C1)C1=CC=C(OCCNOC2O[C@H]([C@H](O)[C@@H](O)[C@@H]2O)C(O)=O)C=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H33NO9/c1-2-23(18-6-4-3-5-7-18)24(19-8-12-21(32)13-9-19)20-10-14-22(15-11-20)38-17-16-31-40-30-27(35)25(33)26(34)28(39-30)29(36)37/h3-15,25-28,30-35H,2,16-17H2,1H3,(H,36,37)/b24-23+/t25-,26-,27+,28-,30?/m1/s1

> <INCHI_KEY>
ZGQCEPMGLPXICX-JMQJMEEHSA-N

> <FORMULA>
C30H33NO9

> <MOLECULAR_WEIGHT>
551.5843

> <EXACT_MASS>
551.215531659

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
58.525154396941566

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5S)-3,4,5-trihydroxy-6-{[(2-{4-[(1E)-1-(4-hydroxyphenyl)-2-phenylbut-1-en-1-yl]phenoxy}ethyl)amino]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
2.07242236723264

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.350930966046771

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9311127820572414

> <JCHEM_PKA_STRONGEST_BASIC>
4.365880791218825

> <JCHEM_POLAR_SURFACE_AREA>
157.94

> <JCHEM_REFRACTIVITY>
164.6116000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5S)-3,4,5-trihydroxy-6-{[(2-{4-[(1E)-1-(4-hydroxyphenyl)-2-phenylbut-1-en-1-yl]phenoxy}ethyl)amino]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061124
     RDKit          3D
4-Hydroxytamoxifen-N-glucuronide
 73 76  0  0  0  0  0  0  0  0999 V2000
   -4.0048   -3.3336   -0.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6868   -2.3071    0.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5340   -1.0905    0.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9618    0.1075    0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7812    1.2930    0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9748    1.2283   -0.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8379    2.2851   -0.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5753    3.4772    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4723    4.5407   -0.0789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4182    3.5668    0.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5370    2.4838    0.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5329    0.0660   -0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6425    0.7307    0.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2926    0.7398    0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1445    0.0698   -0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4879    0.0841   -1.0991 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3840    0.7933   -0.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7912    0.6415   -0.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1390   -0.7394   -0.8406 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3290   -1.0663   -1.3078 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -0.5571   -0.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1733    0.2318   -1.3855 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4172    0.5183   -0.8961 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7149    1.9479   -1.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8094    2.4132   -0.7521 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7914    2.7647   -1.7284 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5844    0.2648    0.5876 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9394    0.3985    0.8674 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1854   -1.1276    0.9930 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4346   -0.9935    2.1830 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2785   -1.7055   -0.0598 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0467   -2.1305   -1.1360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7642   -0.6105   -1.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0834   -0.6058   -1.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9526   -1.1951    0.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7946   -2.1178    0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1407   -2.2255    0.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5646   -1.3486    1.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7389   -0.4135    2.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4274   -0.3426    1.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6277   -4.1718   -0.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4012   -2.9095   -1.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0460   -3.8500   -0.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6001   -2.0899    0.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9112   -2.8222    1.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2017    0.3163   -1.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7636    2.2182   -1.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1979    4.5769    0.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1827    4.4801    1.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6536    2.6307    1.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8691    1.2761    1.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4210    1.2802    0.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0910    1.8569   -0.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    0.3562    0.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7454    0.9848   -1.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4792    1.2385   -0.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3749   -1.4117   -0.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0311    0.0547    0.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1647   -0.1162   -1.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9652    3.1393   -1.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0410    1.0470    1.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0954    1.2744    1.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0582   -1.7830    1.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0238   -0.0931    2.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6456   -2.5253    0.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6515   -2.9042   -1.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3788   -1.1358   -2.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7983   -1.1334   -1.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5033   -2.8133   -0.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7989   -2.9681    0.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6020   -1.4115    1.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1318    0.2731    2.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7915    0.3993    2.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 23 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 15 33  1  0
 33 34  2  0
  3 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 11  5  1  0
 34 12  1  0
 40 35  1  0
 31 21  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  2 45  1  0
  6 46  1  0
  7 47  1  0
  9 48  1  0
 10 49  1  0
 11 50  1  0
 13 51  1  0
 14 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 21 58  1  0
 23 59  1  6
 26 60  1  0
 27 61  1  1
 28 62  1  0
 29 63  1  1
 30 64  1  0
 31 65  1  1
 32 66  1  0
 33 67  1  0
 34 68  1  0
 36 69  1  0
 37 70  1  0
 38 71  1  0
 39 72  1  0
 40 73  1  0
M  END

HEADER    PROTEIN                                 22-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUL-13         0                                  
HETATM    1  C   UNK     0       5.335  -3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -3.080   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       6.668  -3.080   0.000  0.00  0.00           N+0
HETATM    4  O   UNK     0       2.667  -3.850   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.334  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334   3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335   0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.668   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.668   3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.335   3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.001   3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.001  -1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.001  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.335  -3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.668  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.668  -1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.335  -0.770   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -8.002  -3.850   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       8.002  -3.850   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       8.002  -5.390   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.668  -6.160   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.668  -7.700   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.002  -8.470   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.336  -7.700   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       9.336  -6.160   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      10.669  -8.470   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       5.335  -8.470   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      12.003  -7.700   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      10.669 -10.010   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       8.002 -10.010   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       5.335  -5.390   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1   28                                                       
CONECT    4    5    2                                                       
CONECT    5    6   10    4                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11   12   21    8                                                  
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   16   20   12                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   22   26   11                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
CONECT   27   24                                                            
CONECT   28    3   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31   40                                                  
CONECT   31   30   32   36                                                  
CONECT   32   31   33   39                                                  
CONECT   33   32   34   35                                                  
CONECT   34   29   33                                                       
CONECT   35   33   37   38                                                  
CONECT   36   31                                                            
CONECT   37   35                                                            
CONECT   38   35                                                            
CONECT   39   32                                                            
CONECT   40   30                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

COMPND    HMDB0061124
HETATM    1  C1  UNL     1      -4.005  -3.334  -0.534  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.687  -2.307   0.509  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.534  -1.090   0.489  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.962   0.107   0.222  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.781   1.293   0.199  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.975   1.228  -0.529  1.00  0.00           C  
HETATM    7  C7  UNL     1      -6.838   2.285  -0.612  1.00  0.00           C  
HETATM    8  C8  UNL     1      -6.575   3.477   0.021  1.00  0.00           C  
HETATM    9  O1  UNL     1      -7.472   4.541  -0.079  1.00  0.00           O  
HETATM   10  C9  UNL     1      -5.418   3.567   0.737  1.00  0.00           C  
HETATM   11  C10 UNL     1      -4.537   2.484   0.821  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.533   0.066  -0.107  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.642   0.731   0.667  1.00  0.00           C  
HETATM   14  C13 UNL     1      -0.293   0.740   0.338  1.00  0.00           C  
HETATM   15  C14 UNL     1       0.144   0.070  -0.779  1.00  0.00           C  
HETATM   16  O2  UNL     1       1.488   0.084  -1.099  1.00  0.00           O  
HETATM   17  C15 UNL     1       2.384   0.793  -0.273  1.00  0.00           C  
HETATM   18  C16 UNL     1       3.791   0.641  -0.829  1.00  0.00           C  
HETATM   19  N1  UNL     1       4.139  -0.739  -0.841  1.00  0.00           N  
HETATM   20  O3  UNL     1       5.329  -1.066  -1.308  1.00  0.00           O  
HETATM   21  C17 UNL     1       6.396  -0.557  -0.571  1.00  0.00           C  
HETATM   22  O4  UNL     1       7.173   0.232  -1.386  1.00  0.00           O  
HETATM   23  C18 UNL     1       8.417   0.518  -0.896  1.00  0.00           C  
HETATM   24  C19 UNL     1       8.715   1.948  -1.119  1.00  0.00           C  
HETATM   25  O5  UNL     1       9.809   2.413  -0.752  1.00  0.00           O  
HETATM   26  O6  UNL     1       7.791   2.765  -1.728  1.00  0.00           O  
HETATM   27  C20 UNL     1       8.584   0.265   0.588  1.00  0.00           C  
HETATM   28  O7  UNL     1       9.939   0.398   0.867  1.00  0.00           O  
HETATM   29  C21 UNL     1       8.185  -1.128   0.993  1.00  0.00           C  
HETATM   30  O8  UNL     1       7.435  -0.994   2.183  1.00  0.00           O  
HETATM   31  C22 UNL     1       7.279  -1.705  -0.060  1.00  0.00           C  
HETATM   32  O9  UNL     1       8.047  -2.130  -1.136  1.00  0.00           O  
HETATM   33  C23 UNL     1      -0.764  -0.611  -1.571  1.00  0.00           C  
HETATM   34  C24 UNL     1      -2.083  -0.606  -1.230  1.00  0.00           C  
HETATM   35  C25 UNL     1      -5.953  -1.195   0.847  1.00  0.00           C  
HETATM   36  C26 UNL     1      -6.795  -2.118   0.286  1.00  0.00           C  
HETATM   37  C27 UNL     1      -8.141  -2.225   0.665  1.00  0.00           C  
HETATM   38  C28 UNL     1      -8.565  -1.349   1.634  1.00  0.00           C  
HETATM   39  C29 UNL     1      -7.739  -0.414   2.212  1.00  0.00           C  
HETATM   40  C30 UNL     1      -6.427  -0.343   1.812  1.00  0.00           C  
HETATM   41  H1  UNL     1      -4.628  -4.172  -0.195  1.00  0.00           H  
HETATM   42  H2  UNL     1      -4.401  -2.909  -1.486  1.00  0.00           H  
HETATM   43  H3  UNL     1      -3.046  -3.850  -0.886  1.00  0.00           H  
HETATM   44  H4  UNL     1      -2.600  -2.090   0.601  1.00  0.00           H  
HETATM   45  H5  UNL     1      -3.911  -2.822   1.507  1.00  0.00           H  
HETATM   46  H6  UNL     1      -6.202   0.316  -1.046  1.00  0.00           H  
HETATM   47  H7  UNL     1      -7.764   2.218  -1.183  1.00  0.00           H  
HETATM   48  H8  UNL     1      -8.198   4.577   0.640  1.00  0.00           H  
HETATM   49  H9  UNL     1      -5.183   4.480   1.243  1.00  0.00           H  
HETATM   50  H10 UNL     1      -3.654   2.631   1.405  1.00  0.00           H  
HETATM   51  H11 UNL     1      -1.869   1.276   1.582  1.00  0.00           H  
HETATM   52  H12 UNL     1       0.421   1.280   0.967  1.00  0.00           H  
HETATM   53  H13 UNL     1       2.091   1.857  -0.164  1.00  0.00           H  
HETATM   54  H14 UNL     1       2.343   0.356   0.764  1.00  0.00           H  
HETATM   55  H15 UNL     1       3.745   0.985  -1.886  1.00  0.00           H  
HETATM   56  H16 UNL     1       4.479   1.239  -0.240  1.00  0.00           H  
HETATM   57  H17 UNL     1       3.375  -1.412  -0.955  1.00  0.00           H  
HETATM   58  H18 UNL     1       6.031   0.055   0.273  1.00  0.00           H  
HETATM   59  H19 UNL     1       9.165  -0.116  -1.455  1.00  0.00           H  
HETATM   60  H20 UNL     1       6.965   3.139  -1.301  1.00  0.00           H  
HETATM   61  H21 UNL     1       8.041   1.047   1.130  1.00  0.00           H  
HETATM   62  H22 UNL     1      10.095   1.274   1.261  1.00  0.00           H  
HETATM   63  H23 UNL     1       9.058  -1.783   1.214  1.00  0.00           H  
HETATM   64  H24 UNL     1       7.024  -0.093   2.208  1.00  0.00           H  
HETATM   65  H25 UNL     1       6.646  -2.525   0.343  1.00  0.00           H  
HETATM   66  H26 UNL     1       7.652  -2.904  -1.605  1.00  0.00           H  
HETATM   67  H27 UNL     1      -0.379  -1.136  -2.457  1.00  0.00           H  
HETATM   68  H28 UNL     1      -2.798  -1.133  -1.863  1.00  0.00           H  
HETATM   69  H29 UNL     1      -6.503  -2.813  -0.479  1.00  0.00           H  
HETATM   70  H30 UNL     1      -8.799  -2.968   0.205  1.00  0.00           H  
HETATM   71  H31 UNL     1      -9.602  -1.411   1.947  1.00  0.00           H  
HETATM   72  H32 UNL     1      -8.132   0.273   2.990  1.00  0.00           H  
HETATM   73  H33 UNL     1      -5.791   0.399   2.290  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3   44   45
CONECT    3    4    4   35
CONECT    4    5   12
CONECT    5    6    6   11
CONECT    6    7   46
CONECT    7    8    8   47
CONECT    8    9   10
CONECT    9   48
CONECT   10   11   11   49
CONECT   11   50
CONECT   12   13   13   34
CONECT   13   14   51
CONECT   14   15   15   52
CONECT   15   16   33
CONECT   16   17
CONECT   17   18   53   54
CONECT   18   19   55   56
CONECT   19   20   57
CONECT   20   21
CONECT   21   22   31   58
CONECT   22   23
CONECT   23   24   27   59
CONECT   24   25   25   26
CONECT   26   60
CONECT   27   28   29   61
CONECT   28   62
CONECT   29   30   31   63
CONECT   30   64
CONECT   31   32   65
CONECT   32   66
CONECT   33   34   34   67
CONECT   34   68
CONECT   35   36   36   40
CONECT   36   37   69
CONECT   37   38   38   70
CONECT   38   39   71
CONECT   39   40   40   72
CONECT   40   73
END

HMDB0061124
     RDKit          3D
4-Hydroxytamoxifen-N-glucuronide
 73 76  0  0  0  0  0  0  0  0999 V2000
   -4.0048   -3.3336   -0.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6868   -2.3071    0.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5340   -1.0905    0.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9618    0.1075    0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7812    1.2930    0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9748    1.2283   -0.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8379    2.2851   -0.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5753    3.4772    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4723    4.5407   -0.0789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4182    3.5668    0.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5370    2.4838    0.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5329    0.0660   -0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6425    0.7307    0.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2926    0.7398    0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1445    0.0698   -0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4879    0.0841   -1.0991 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3840    0.7933   -0.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7912    0.6415   -0.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1390   -0.7394   -0.8406 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3290   -1.0663   -1.3078 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -0.5571   -0.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1733    0.2318   -1.3855 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4172    0.5183   -0.8961 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7149    1.9479   -1.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8094    2.4132   -0.7521 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7914    2.7647   -1.7284 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5844    0.2648    0.5876 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9394    0.3985    0.8674 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1854   -1.1276    0.9930 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4346   -0.9935    2.1830 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2785   -1.7055   -0.0598 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0467   -2.1305   -1.1360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7642   -0.6105   -1.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0834   -0.6058   -1.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9526   -1.1951    0.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7946   -2.1178    0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1407   -2.2255    0.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5646   -1.3486    1.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7389   -0.4135    2.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4274   -0.3426    1.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6277   -4.1718   -0.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4012   -2.9095   -1.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0460   -3.8500   -0.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6001   -2.0899    0.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9112   -2.8222    1.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2017    0.3163   -1.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7636    2.2182   -1.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1979    4.5769    0.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1827    4.4801    1.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6536    2.6307    1.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8691    1.2761    1.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4210    1.2802    0.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0910    1.8569   -0.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    0.3562    0.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7454    0.9848   -1.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4792    1.2385   -0.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3749   -1.4117   -0.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0311    0.0547    0.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1647   -0.1162   -1.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9652    3.1393   -1.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0410    1.0470    1.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0954    1.2744    1.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0582   -1.7830    1.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0238   -0.0931    2.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6456   -2.5253    0.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6515   -2.9042   -1.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3788   -1.1358   -2.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7983   -1.1334   -1.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5033   -2.8133   -0.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7989   -2.9681    0.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6020   -1.4115    1.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1318    0.2731    2.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7915    0.3993    2.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 23 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 15 33  1  0
 33 34  2  0
  3 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 11  5  1  0
 34 12  1  0
 40 35  1  0
 31 21  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  2 45  1  0
  6 46  1  0
  7 47  1  0
  9 48  1  0
 10 49  1  0
 11 50  1  0
 13 51  1  0
 14 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 21 58  1  0
 23 59  1  6
 26 60  1  0
 27 61  1  1
 28 62  1  0
 29 63  1  1
 30 64  1  0
 31 65  1  1
 32 66  1  0
 33 67  1  0
 34 68  1  0
 36 69  1  0
 37 70  1  0
 38 71  1  0
 39 72  1  0
 40 73  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₀H₃₃NO₉

Average Molecular Weight

551.5843

Monoisotopic Molecular Weight

551.215531659

IUPAC Name

(2R,3R,4R,5S)-3,4,5-trihydroxy-6-{[(2-{4-[(1E)-1-(4-hydroxyphenyl)-2-phenylbut-1-en-1-yl]phenoxy}ethyl)amino]oxy}oxane-2-carboxylic acid

Traditional Name

(2R,3R,4R,5S)-3,4,5-trihydroxy-6-{[(2-{4-[(1E)-1-(4-hydroxyphenyl)-2-phenylbut-1-en-1-yl]phenoxy}ethyl)amino]oxy}oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC\C(=C(\C1=CC=C(O)C=C1)C1=CC=C(OCCNOC2O[C@H]([C@H](O)[C@@H](O)[C@@H]2O)C(O)=O)C=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C30H33NO9/c1-2-23(18-6-4-3-5-7-18)24(19-8-12-21(32)13-9-19)20-10-14-22(15-11-20)38-17-16-31-40-30-27(35)25(33)26(34)28(39-30)29(36)37/h3-15,25-28,30-35H,2,16-17H2,1H3,(H,36,37)/b24-23+/t25-,26-,27+,28-,30?/m1/s1

InChI Key

ZGQCEPMGLPXICX-JMQJMEEHSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Not Available

Direct Parent

Stilbenes

Alternative Parents

Substituents

Stilbene
Diphenylmethane
Glucuronic acid or derivatives
Phenylpropane
Phenoxy compound
Phenol ether
Beta-hydroxy acid
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Hydroxy acid
Monosaccharide
Benzenoid
Oxane
Pyran
Secondary alcohol
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Ether
N-organohydroxylamine
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Organic nitrogen compound
Alcohol
Organopnictogen compound
Carbonyl group
Organic oxide
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0061124)

Organ

Liver (HMDB: HMDB0061124)
Kidney (HMDB: HMDB0061124)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0061124)

Cellular substructure

Cytoplasm (HMDB: HMDB0061124)
Membrane (HMDB: HMDB0061124)

Source

Endogenous

Endogenous (HMDB: HMDB0061124)

Process

Naturally occurring process

Biological process

Biochemical pathway

Drug action pathway

Tamoxifen Action Pathway (PathBank: SMP0000471)

Metabolic pathway

Tamoxifen Metabolism Pathway (PathBank: SMP0000606)

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.033 g/L	ALOGPS
logP	3.42	ALOGPS
logP	2.07	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	2.93	ChemAxon
pKa (Strongest Basic)	4.37	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	157.94 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	164.61 m³·mol⁻¹	ChemAxon
Polarizability	58.53 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	221.346	30932474
DeepCCS	[M-H]-	219.521	30932474
DeepCCS	[M-2H]-	252.762	30932474
DeepCCS	[M+Na]+	226.952	30932474
AllCCS	[M+H]+	232.9	32859911
AllCCS	[M+H-H2O]+	231.3	32859911
AllCCS	[M+NH4]+	234.3	32859911
AllCCS	[M+Na]+	234.7	32859911
AllCCS	[M-H]-	221.1	32859911
AllCCS	[M+Na-2H]-	222.9	32859911
AllCCS	[M+HCOO]-	225.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	7.09 minutes	32390414
Predicted by Siyang on May 30, 2022	14.2398 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.91 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2556.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	211.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	213.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	193.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	184.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	654.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	641.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	190.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1113.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	634.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1543.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	426.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	428.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	237.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	186.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	10.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Hydroxytamoxifen-N-glucuronide	CC\C(=C(\C1=CC=C(O)C=C1)C1=CC=C(OCCNOC2O[C@H]([C@H](O)[C@@H](O)[C@@H]2O)C(O)=O)C=C1)C1=CC=CC=C1	5203.5	Standard polar	33892256
4-Hydroxytamoxifen-N-glucuronide	CC\C(=C(\C1=CC=C(O)C=C1)C1=CC=C(OCCNOC2O[C@H]([C@H](O)[C@@H](O)[C@@H]2O)C(O)=O)C=C1)C1=CC=CC=C1	4399.1	Standard non polar	33892256
4-Hydroxytamoxifen-N-glucuronide	CC\C(=C(\C1=CC=C(O)C=C1)C1=CC=C(OCCNOC2O[C@H]([C@H](O)[C@@H](O)[C@@H]2O)C(O)=O)C=C1)C1=CC=CC=C1	4710.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Hydroxytamoxifen-N-glucuronide,1TMS,isomer #1	CC/C(=C(\C1=CC=C(OCCNOC2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)C=C1)C1=CC=C(O[Si](C)(C)C)C=C1)C1=CC=CC=C1	4759.6	Semi standard non polar	33892256
4-Hydroxytamoxifen-N-glucuronide,1TMS,isomer #2	CC/C(=C(/C1=CC=C(O)C=C1)C1=CC=C(OCCNOC2O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O)C=C1)C1=CC=CC=C1	4750.6	Semi standard non polar	33892256
4-Hydroxytamoxifen-N-glucuronide,1TMS,isomer #3	CC/C(=C(/C1=CC=C(O)C=C1)C1=CC=C(OCCNOC2O[C@@H](C(=O)O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]2O)C=C1)C1=CC=CC=C1	4737.0	Semi standard non polar	33892256
4-Hydroxytamoxifen-N-glucuronide,1TMS,isomer #4	CC/C(=C(/C1=CC=C(O)C=C1)C1=CC=C(OCCNOC2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O[Si](C)(C)C)C=C1)C1=CC=CC=C1	4747.2	Semi standard non polar	33892256
4-Hydroxytamoxifen-N-glucuronide,1TMS,isomer #5	CC/C(=C(/C1=CC=C(O)C=C1)C1=CC=C(OCCNOC2O[C@@H](C(=O)O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]2O)C=C1)C1=CC=CC=C1	4716.9	Semi standard non polar	33892256
4-Hydroxytamoxifen-N-glucuronide,1TMS,isomer #6	CC/C(=C(/C1=CC=C(O)C=C1)C1=CC=C(OCCN(OC2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)[Si](C)(C)C)C=C1)C1=CC=CC=C1	4818.2	Semi standard non polar	33892256
4-Hydroxytamoxifen-N-glucuronide,2TMS,isomer #1	CC/C(=C(\C1=CC=C(OCCNOC2O[C@@H](C(=O)O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]2O)C=C1)C1=CC=C(O[Si](C)(C)C)C=C1)C1=CC=CC=C1	4619.5	Semi standard non polar	33892256
4-Hydroxytamoxifen-N-glucuronide,2TMS,isomer #10	CC/C(=C(/C1=CC=C(O)C=C1)C1=CC=C(OCCNOC2O[C@@H](C(=O)O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]2O)C=C1)C1=CC=CC=C1	4592.2	Semi standard non polar	33892256
4-Hydroxytamoxifen-N-glucuronide,2TMS,isomer #11	CC/C(=C(/C1=CC=C(O)C=C1)C1=CC=C(OCCNOC2O[C@@H](C(=O)O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)C=C1)C1=CC=CC=C1	4639.5	Semi standard non polar	33892256
4-Hydroxytamoxifen-N-glucuronide,2TMS,isomer #12	CC/C(=C(/C1=CC=C(O)C=C1)C1=CC=C(OCCN(OC2O[C@@H](C(=O)O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]2O)[Si](C)(C)C)C=C1)C1=CC=CC=C1	4688.0	Semi standard non polar	33892256
4-Hydroxytamoxifen-N-glucuronide,2TMS,isomer #13	CC/C(=C(/C1=CC=C(O)C=C1)C1=CC=C(OCCNOC2O[C@@H](C(=O)O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]2O[Si](C)(C)C)C=C1)C1=CC=CC=C1	4595.4	Semi standard non polar	33892256
4-Hydroxytamoxifen-N-glucuronide,2TMS,isomer #14	CC/C(=C(/C1=CC=C(O)C=C1)C1=CC=C(OCCN(OC2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O[Si](C)(C)C)[Si](C)(C)C)C=C1)C1=CC=CC=C1	4710.2	Semi standard non polar	33892256
4-Hydroxytamoxifen-N-glucuronide,2TMS,isomer #15	CC/C(=C(/C1=CC=C(O)C=C1)C1=CC=C(OCCN(OC2O[C@@H](C(=O)O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]2O)[Si](C)(C)C)C=C1)C1=CC=CC=C1	4681.1	Semi standard non polar	33892256
4-Hydroxytamoxifen-N-glucuronide,2TMS,isomer #2	CC/C(=C(\C1=CC=C(OCCNOC2O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O)C=C1)C1=CC=C(O[Si](C)(C)C)C=C1)C1=CC=CC=C1	4644.2	Semi standard non polar	33892256
4-Hydroxytamoxifen-N-glucuronide,2TMS,isomer #3	CC/C(=C(\C1=CC=C(OCCNOC2O[C@@H](C(=O)O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]2O)C=C1)C1=CC=C(O[Si](C)(C)C)C=C1)C1=CC=CC=C1	4615.9	Semi standard non polar	33892256
4-Hydroxytamoxifen-N-glucuronide,2TMS,isomer #4	CC/C(=C(\C1=CC=C(OCCNOC2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O[Si](C)(C)C)C=C1)C1=CC=C(O[Si](C)(C)C)C=C1)C1=CC=CC=C1	4633.0	Semi standard non polar	33892256
4-Hydroxytamoxifen-N-glucuronide,2TMS,isomer #5	CC/C(=C(\C1=CC=C(OCCN(OC2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)[Si](C)(C)C)C=C1)C1=CC=C(O[Si](C)(C)C)C=C1)C1=CC=CC=C1	4698.2	Semi standard non polar	33892256
4-Hydroxytamoxifen-N-glucuronide,2TMS,isomer #6	CC/C(=C(/C1=CC=C(O)C=C1)C1=CC=C(OCCNOC2O[C@@H](C(=O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O)C=C1)C1=CC=CC=C1	4619.6	Semi standard non polar	33892256
4-Hydroxytamoxifen-N-glucuronide,2TMS,isomer #7	CC/C(=C(/C1=CC=C(O)C=C1)C1=CC=C(OCCNOC2O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O)C=C1)C1=CC=CC=C1	4645.3	Semi standard non polar	33892256
4-Hydroxytamoxifen-N-glucuronide,2TMS,isomer #8	CC/C(=C(/C1=CC=C(O)C=C1)C1=CC=C(OCCNOC2O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)C=C1)C1=CC=CC=C1	4651.4	Semi standard non polar	33892256
4-Hydroxytamoxifen-N-glucuronide,2TMS,isomer #9	CC/C(=C(/C1=CC=C(O)C=C1)C1=CC=C(OCCN(OC2O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O)[Si](C)(C)C)C=C1)C1=CC=CC=C1	4701.7	Semi standard non polar	33892256
4-Hydroxytamoxifen-N-glucuronide,3TMS,isomer #1	CC/C(=C(\C1=CC=C(OCCNOC2O[C@@H](C(=O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O)C=C1)C1=CC=C(O[Si](C)(C)C)C=C1)C1=CC=CC=C1	4566.7	Semi standard non polar	33892256
4-Hydroxytamoxifen-N-glucuronide,3TMS,isomer #10	CC/C(=C(\C1=CC=C(OCCN(OC2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O[Si](C)(C)C)[Si](C)(C)C)C=C1)C1=CC=C(O[Si](C)(C)C)C=C1)C1=CC=CC=C1	4646.7	Semi standard non polar	33892256
4-Hydroxytamoxifen-N-glucuronide,3TMS,isomer #11	CC/C(=C(/C1=CC=C(O)C=C1)C1=CC=C(OCCNOC2O[C@@H](C(=O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O)C=C1)C1=CC=CC=C1	4522.7	Semi standard non polar	33892256
4-Hydroxytamoxifen-N-glucuronide,3TMS,isomer #12	CC/C(=C(/C1=CC=C(O)C=C1)C1=CC=C(OCCNOC2O[C@@H](C(=O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)C=C1)C1=CC=CC=C1	4548.3	Semi standard non polar	33892256
4-Hydroxytamoxifen-N-glucuronide,3TMS,isomer #13	CC/C(=C(/C1=CC=C(O)C=C1)C1=CC=C(OCCN(OC2O[C@@H](C(=O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O)[Si](C)(C)C)C=C1)C1=CC=CC=C1	4646.0	Semi standard non polar	33892256
4-Hydroxytamoxifen-N-glucuronide,3TMS,isomer #14	CC/C(=C(/C1=CC=C(O)C=C1)C1=CC=C(OCCNOC2O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)C=C1)C1=CC=CC=C1	4592.4	Semi standard non polar	33892256
4-Hydroxytamoxifen-N-glucuronide,3TMS,isomer #15	CC/C(=C(/C1=CC=C(O)C=C1)C1=CC=C(OCCN(OC2O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O)[Si](C)(C)C)C=C1)C1=CC=CC=C1	4645.7	Semi standard non polar	33892256
4-Hydroxytamoxifen-N-glucuronide,3TMS,isomer #16	CC/C(=C(/C1=CC=C(O)C=C1)C1=CC=C(OCCN(OC2O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)[Si](C)(C)C)C=C1)C1=CC=CC=C1	4670.2	Semi standard non polar	33892256
4-Hydroxytamoxifen-N-glucuronide,3TMS,isomer #17	CC/C(=C(/C1=CC=C(O)C=C1)C1=CC=C(OCCNOC2O[C@@H](C(=O)O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)C=C1)C1=CC=CC=C1	4531.0	Semi standard non polar	33892256
4-Hydroxytamoxifen-N-glucuronide,3TMS,isomer #18	CC/C(=C(/C1=CC=C(O)C=C1)C1=CC=C(OCCN(OC2O[C@@H](C(=O)O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]2O)[Si](C)(C)C)C=C1)C1=CC=CC=C1	4603.8	Semi standard non polar	33892256
4-Hydroxytamoxifen-N-glucuronide,3TMS,isomer #19	CC/C(=C(/C1=CC=C(O)C=C1)C1=CC=C(OCCN(OC2O[C@@H](C(=O)O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[Si](C)(C)C)C=C1)C1=CC=CC=C1	4647.9	Semi standard non polar	33892256
4-Hydroxytamoxifen-N-glucuronide,3TMS,isomer #2	CC/C(=C(\C1=CC=C(OCCNOC2O[C@@H](C(=O)O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]2O)C=C1)C1=CC=C(O[Si](C)(C)C)C=C1)C1=CC=CC=C1	4518.4	Semi standard non polar	33892256
4-Hydroxytamoxifen-N-glucuronide,3TMS,isomer #20	CC/C(=C(/C1=CC=C(O)C=C1)C1=CC=C(OCCN(OC2O[C@@H](C(=O)O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]2O[Si](C)(C)C)[Si](C)(C)C)C=C1)C1=CC=CC=C1	4650.1	Semi standard non polar	33892256
4-Hydroxytamoxifen-N-glucuronide,3TMS,isomer #3	CC/C(=C(\C1=CC=C(OCCNOC2O[C@@H](C(=O)O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]2O[Si](C)(C)C)C=C1)C1=CC=C(O[Si](C)(C)C)C=C1)C1=CC=CC=C1	4543.0	Semi standard non polar	33892256
4-Hydroxytamoxifen-N-glucuronide,3TMS,isomer #4	CC/C(=C(\C1=CC=C(OCCN(OC2O[C@@H](C(=O)O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]2O)[Si](C)(C)C)C=C1)C1=CC=C(O[Si](C)(C)C)C=C1)C1=CC=CC=C1	4627.2	Semi standard non polar	33892256
4-Hydroxytamoxifen-N-glucuronide,3TMS,isomer #5	CC/C(=C(\C1=CC=C(OCCNOC2O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O)C=C1)C1=CC=C(O[Si](C)(C)C)C=C1)C1=CC=CC=C1	4561.7	Semi standard non polar	33892256
4-Hydroxytamoxifen-N-glucuronide,3TMS,isomer #6	CC/C(=C(\C1=CC=C(OCCNOC2O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)C=C1)C1=CC=C(O[Si](C)(C)C)C=C1)C1=CC=CC=C1	4582.8	Semi standard non polar	33892256
4-Hydroxytamoxifen-N-glucuronide,3TMS,isomer #7	CC/C(=C(\C1=CC=C(OCCN(OC2O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O)[Si](C)(C)C)C=C1)C1=CC=C(O[Si](C)(C)C)C=C1)C1=CC=CC=C1	4646.7	Semi standard non polar	33892256
4-Hydroxytamoxifen-N-glucuronide,3TMS,isomer #8	CC/C(=C(\C1=CC=C(OCCNOC2O[C@@H](C(=O)O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)C=C1)C1=CC=C(O[Si](C)(C)C)C=C1)C1=CC=CC=C1	4559.7	Semi standard non polar	33892256
4-Hydroxytamoxifen-N-glucuronide,3TMS,isomer #9	CC/C(=C(\C1=CC=C(OCCN(OC2O[C@@H](C(=O)O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]2O)[Si](C)(C)C)C=C1)C1=CC=C(O[Si](C)(C)C)C=C1)C1=CC=CC=C1	4621.3	Semi standard non polar	33892256
4-Hydroxytamoxifen-N-glucuronide,4TMS,isomer #1	CC/C(=C(\C1=CC=C(OCCNOC2O[C@@H](C(=O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O)C=C1)C1=CC=C(O[Si](C)(C)C)C=C1)C1=CC=CC=C1	4473.8	Semi standard non polar	33892256
4-Hydroxytamoxifen-N-glucuronide,4TMS,isomer #10	CC/C(=C(\C1=CC=C(OCCN(OC2O[C@@H](C(=O)O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[Si](C)(C)C)C=C1)C1=CC=C(O[Si](C)(C)C)C=C1)C1=CC=CC=C1	4600.0	Semi standard non polar	33892256
4-Hydroxytamoxifen-N-glucuronide,4TMS,isomer #11	CC/C(=C(/C1=CC=C(O)C=C1)C1=CC=C(OCCNOC2O[C@@H](C(=O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)C=C1)C1=CC=CC=C1	4495.2	Semi standard non polar	33892256
4-Hydroxytamoxifen-N-glucuronide,4TMS,isomer #12	CC/C(=C(/C1=CC=C(O)C=C1)C1=CC=C(OCCN(OC2O[C@@H](C(=O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O)[Si](C)(C)C)C=C1)C1=CC=CC=C1	4584.1	Semi standard non polar	33892256
4-Hydroxytamoxifen-N-glucuronide,4TMS,isomer #13	CC/C(=C(/C1=CC=C(O)C=C1)C1=CC=C(OCCN(OC2O[C@@H](C(=O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)[Si](C)(C)C)C=C1)C1=CC=CC=C1	4628.2	Semi standard non polar	33892256
4-Hydroxytamoxifen-N-glucuronide,4TMS,isomer #14	CC/C(=C(/C1=CC=C(O)C=C1)C1=CC=C(OCCN(OC2O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[Si](C)(C)C)C=C1)C1=CC=CC=C1	4634.0	Semi standard non polar	33892256
4-Hydroxytamoxifen-N-glucuronide,4TMS,isomer #15	CC/C(=C(/C1=CC=C(O)C=C1)C1=CC=C(OCCN(OC2O[C@@H](C(=O)O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[Si](C)(C)C)C=C1)C1=CC=CC=C1	4593.6	Semi standard non polar	33892256
4-Hydroxytamoxifen-N-glucuronide,4TMS,isomer #2	CC/C(=C(\C1=CC=C(OCCNOC2O[C@@H](C(=O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)C=C1)C1=CC=C(O[Si](C)(C)C)C=C1)C1=CC=CC=C1	4502.9	Semi standard non polar	33892256
4-Hydroxytamoxifen-N-glucuronide,4TMS,isomer #3	CC/C(=C(\C1=CC=C(OCCN(OC2O[C@@H](C(=O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O)[Si](C)(C)C)C=C1)C1=CC=C(O[Si](C)(C)C)C=C1)C1=CC=CC=C1	4597.0	Semi standard non polar	33892256
4-Hydroxytamoxifen-N-glucuronide,4TMS,isomer #4	CC/C(=C(\C1=CC=C(OCCNOC2O[C@@H](C(=O)O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)C=C1)C1=CC=C(O[Si](C)(C)C)C=C1)C1=CC=CC=C1	4479.2	Semi standard non polar	33892256
4-Hydroxytamoxifen-N-glucuronide,4TMS,isomer #5	CC/C(=C(\C1=CC=C(OCCN(OC2O[C@@H](C(=O)O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]2O)[Si](C)(C)C)C=C1)C1=CC=C(O[Si](C)(C)C)C=C1)C1=CC=CC=C1	4555.7	Semi standard non polar	33892256
4-Hydroxytamoxifen-N-glucuronide,4TMS,isomer #6	CC/C(=C(\C1=CC=C(OCCN(OC2O[C@@H](C(=O)O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]2O[Si](C)(C)C)[Si](C)(C)C)C=C1)C1=CC=C(O[Si](C)(C)C)C=C1)C1=CC=CC=C1	4600.7	Semi standard non polar	33892256
4-Hydroxytamoxifen-N-glucuronide,4TMS,isomer #7	CC/C(=C(\C1=CC=C(OCCNOC2O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)C=C1)C1=CC=C(O[Si](C)(C)C)C=C1)C1=CC=CC=C1	4534.3	Semi standard non polar	33892256
4-Hydroxytamoxifen-N-glucuronide,4TMS,isomer #8	CC/C(=C(\C1=CC=C(OCCN(OC2O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O)[Si](C)(C)C)C=C1)C1=CC=C(O[Si](C)(C)C)C=C1)C1=CC=CC=C1	4597.2	Semi standard non polar	33892256
4-Hydroxytamoxifen-N-glucuronide,4TMS,isomer #9	CC/C(=C(\C1=CC=C(OCCN(OC2O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)[Si](C)(C)C)C=C1)C1=CC=C(O[Si](C)(C)C)C=C1)C1=CC=CC=C1	4621.5	Semi standard non polar	33892256
4-Hydroxytamoxifen-N-glucuronide,1TBDMS,isomer #1	CC/C(=C(\C1=CC=C(OCCNOC2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)C=C1)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C1=CC=CC=C1	4981.0	Semi standard non polar	33892256
4-Hydroxytamoxifen-N-glucuronide,1TBDMS,isomer #2	CC/C(=C(/C1=CC=C(O)C=C1)C1=CC=C(OCCNOC2O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]2O)C=C1)C1=CC=CC=C1	4947.6	Semi standard non polar	33892256
4-Hydroxytamoxifen-N-glucuronide,1TBDMS,isomer #3	CC/C(=C(/C1=CC=C(O)C=C1)C1=CC=C(OCCNOC2O[C@@H](C(=O)O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)C=C1)C1=CC=CC=C1	4938.8	Semi standard non polar	33892256
4-Hydroxytamoxifen-N-glucuronide,1TBDMS,isomer #4	CC/C(=C(/C1=CC=C(O)C=C1)C1=CC=C(OCCNOC2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1)C1=CC=CC=C1	4951.3	Semi standard non polar	33892256
4-Hydroxytamoxifen-N-glucuronide,1TBDMS,isomer #5	CC/C(=C(/C1=CC=C(O)C=C1)C1=CC=C(OCCNOC2O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]2O)C=C1)C1=CC=CC=C1	4959.4	Semi standard non polar	33892256
4-Hydroxytamoxifen-N-glucuronide,1TBDMS,isomer #6	CC/C(=C(/C1=CC=C(O)C=C1)C1=CC=C(OCCN(OC2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)[Si](C)(C)C(C)(C)C)C=C1)C1=CC=CC=C1	5002.1	Semi standard non polar	33892256
4-Hydroxytamoxifen-N-glucuronide,2TBDMS,isomer #1	CC/C(=C(\C1=CC=C(OCCNOC2O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]2O)C=C1)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C1=CC=CC=C1	5044.5	Semi standard non polar	33892256
4-Hydroxytamoxifen-N-glucuronide,2TBDMS,isomer #10	CC/C(=C(/C1=CC=C(O)C=C1)C1=CC=C(OCCNOC2O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)C=C1)C1=CC=CC=C1	4993.4	Semi standard non polar	33892256
4-Hydroxytamoxifen-N-glucuronide,2TBDMS,isomer #11	CC/C(=C(/C1=CC=C(O)C=C1)C1=CC=C(OCCNOC2O[C@@H](C(=O)O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1)C1=CC=CC=C1	4994.5	Semi standard non polar	33892256
4-Hydroxytamoxifen-N-glucuronide,2TBDMS,isomer #12	CC/C(=C(/C1=CC=C(O)C=C1)C1=CC=C(OCCN(OC2O[C@@H](C(=O)O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)[Si](C)(C)C(C)(C)C)C=C1)C1=CC=CC=C1	5082.7	Semi standard non polar	33892256
4-Hydroxytamoxifen-N-glucuronide,2TBDMS,isomer #13	CC/C(=C(/C1=CC=C(O)C=C1)C1=CC=C(OCCNOC2O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1)C1=CC=CC=C1	5011.0	Semi standard non polar	33892256
4-Hydroxytamoxifen-N-glucuronide,2TBDMS,isomer #14	CC/C(=C(/C1=CC=C(O)C=C1)C1=CC=C(OCCN(OC2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)C1=CC=CC=C1	5103.4	Semi standard non polar	33892256
4-Hydroxytamoxifen-N-glucuronide,2TBDMS,isomer #15	CC/C(=C(/C1=CC=C(O)C=C1)C1=CC=C(OCCN(OC2O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]2O)[Si](C)(C)C(C)(C)C)C=C1)C1=CC=CC=C1	5099.3	Semi standard non polar	33892256
4-Hydroxytamoxifen-N-glucuronide,2TBDMS,isomer #2	CC/C(=C(\C1=CC=C(OCCNOC2O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]2O)C=C1)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C1=CC=CC=C1	5038.8	Semi standard non polar	33892256
4-Hydroxytamoxifen-N-glucuronide,2TBDMS,isomer #3	CC/C(=C(\C1=CC=C(OCCNOC2O[C@@H](C(=O)O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)C=C1)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C1=CC=CC=C1	5017.1	Semi standard non polar	33892256
4-Hydroxytamoxifen-N-glucuronide,2TBDMS,isomer #4	CC/C(=C(\C1=CC=C(OCCNOC2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C1=CC=CC=C1	5032.5	Semi standard non polar	33892256
4-Hydroxytamoxifen-N-glucuronide,2TBDMS,isomer #5	CC/C(=C(\C1=CC=C(OCCN(OC2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)[Si](C)(C)C(C)(C)C)C=C1)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C1=CC=CC=C1	5126.3	Semi standard non polar	33892256
4-Hydroxytamoxifen-N-glucuronide,2TBDMS,isomer #6	CC/C(=C(/C1=CC=C(O)C=C1)C1=CC=C(OCCNOC2O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]2O)C=C1)C1=CC=CC=C1	5014.4	Semi standard non polar	33892256
4-Hydroxytamoxifen-N-glucuronide,2TBDMS,isomer #7	CC/C(=C(/C1=CC=C(O)C=C1)C1=CC=C(OCCNOC2O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)C=C1)C1=CC=CC=C1	4994.9	Semi standard non polar	33892256
4-Hydroxytamoxifen-N-glucuronide,2TBDMS,isomer #8	CC/C(=C(/C1=CC=C(O)C=C1)C1=CC=C(OCCNOC2O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1)C1=CC=CC=C1	4991.1	Semi standard non polar	33892256
4-Hydroxytamoxifen-N-glucuronide,2TBDMS,isomer #9	CC/C(=C(/C1=CC=C(O)C=C1)C1=CC=C(OCCN(OC2O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]2O)[Si](C)(C)C(C)(C)C)C=C1)C1=CC=CC=C1	5088.1	Semi standard non polar	33892256
4-Hydroxytamoxifen-N-glucuronide,3TBDMS,isomer #1	CC/C(=C(\C1=CC=C(OCCNOC2O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]2O)C=C1)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C1=CC=CC=C1	5110.9	Semi standard non polar	33892256
4-Hydroxytamoxifen-N-glucuronide,3TBDMS,isomer #10	CC/C(=C(\C1=CC=C(OCCN(OC2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C1=CC=CC=C1	5227.2	Semi standard non polar	33892256
4-Hydroxytamoxifen-N-glucuronide,3TBDMS,isomer #11	CC/C(=C(/C1=CC=C(O)C=C1)C1=CC=C(OCCNOC2O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)C=C1)C1=CC=CC=C1	5056.6	Semi standard non polar	33892256
4-Hydroxytamoxifen-N-glucuronide,3TBDMS,isomer #12	CC/C(=C(/C1=CC=C(O)C=C1)C1=CC=C(OCCNOC2O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1)C1=CC=CC=C1	5070.6	Semi standard non polar	33892256
4-Hydroxytamoxifen-N-glucuronide,3TBDMS,isomer #13	CC/C(=C(/C1=CC=C(O)C=C1)C1=CC=C(OCCN(OC2O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]2O)[Si](C)(C)C(C)(C)C)C=C1)C1=CC=CC=C1	5209.5	Semi standard non polar	33892256
4-Hydroxytamoxifen-N-glucuronide,3TBDMS,isomer #14	CC/C(=C(/C1=CC=C(O)C=C1)C1=CC=C(OCCNOC2O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1)C1=CC=CC=C1	5078.2	Semi standard non polar	33892256
4-Hydroxytamoxifen-N-glucuronide,3TBDMS,isomer #15	CC/C(=C(/C1=CC=C(O)C=C1)C1=CC=C(OCCN(OC2O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)[Si](C)(C)C(C)(C)C)C=C1)C1=CC=CC=C1	5192.9	Semi standard non polar	33892256
4-Hydroxytamoxifen-N-glucuronide,3TBDMS,isomer #16	CC/C(=C(/C1=CC=C(O)C=C1)C1=CC=C(OCCN(OC2O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)C1=CC=CC=C1	5198.4	Semi standard non polar	33892256
4-Hydroxytamoxifen-N-glucuronide,3TBDMS,isomer #17	CC/C(=C(/C1=CC=C(O)C=C1)C1=CC=C(OCCNOC2O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1)C1=CC=CC=C1	5069.5	Semi standard non polar	33892256
4-Hydroxytamoxifen-N-glucuronide,3TBDMS,isomer #18	CC/C(=C(/C1=CC=C(O)C=C1)C1=CC=C(OCCN(OC2O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)[Si](C)(C)C(C)(C)C)C=C1)C1=CC=CC=C1	5171.4	Semi standard non polar	33892256
4-Hydroxytamoxifen-N-glucuronide,3TBDMS,isomer #19	CC/C(=C(/C1=CC=C(O)C=C1)C1=CC=C(OCCN(OC2O[C@@H](C(=O)O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)C1=CC=CC=C1	5179.1	Semi standard non polar	33892256
4-Hydroxytamoxifen-N-glucuronide,3TBDMS,isomer #2	CC/C(=C(\C1=CC=C(OCCNOC2O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)C=C1)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C1=CC=CC=C1	5083.5	Semi standard non polar	33892256
4-Hydroxytamoxifen-N-glucuronide,3TBDMS,isomer #20	CC/C(=C(/C1=CC=C(O)C=C1)C1=CC=C(OCCN(OC2O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)C1=CC=CC=C1	5219.6	Semi standard non polar	33892256
4-Hydroxytamoxifen-N-glucuronide,3TBDMS,isomer #3	CC/C(=C(\C1=CC=C(OCCNOC2O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C1=CC=CC=C1	5110.2	Semi standard non polar	33892256
4-Hydroxytamoxifen-N-glucuronide,3TBDMS,isomer #4	CC/C(=C(\C1=CC=C(OCCN(OC2O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]2O)[Si](C)(C)C(C)(C)C)C=C1)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C1=CC=CC=C1	5227.6	Semi standard non polar	33892256
4-Hydroxytamoxifen-N-glucuronide,3TBDMS,isomer #5	CC/C(=C(\C1=CC=C(OCCNOC2O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)C=C1)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C1=CC=CC=C1	5087.9	Semi standard non polar	33892256
4-Hydroxytamoxifen-N-glucuronide,3TBDMS,isomer #6	CC/C(=C(\C1=CC=C(OCCNOC2O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C1=CC=CC=C1	5089.0	Semi standard non polar	33892256
4-Hydroxytamoxifen-N-glucuronide,3TBDMS,isomer #7	CC/C(=C(\C1=CC=C(OCCN(OC2O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]2O)[Si](C)(C)C(C)(C)C)C=C1)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C1=CC=CC=C1	5217.8	Semi standard non polar	33892256
4-Hydroxytamoxifen-N-glucuronide,3TBDMS,isomer #8	CC/C(=C(\C1=CC=C(OCCNOC2O[C@@H](C(=O)O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C1=CC=CC=C1	5085.2	Semi standard non polar	33892256
4-Hydroxytamoxifen-N-glucuronide,3TBDMS,isomer #9	CC/C(=C(\C1=CC=C(OCCN(OC2O[C@@H](C(=O)O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)[Si](C)(C)C(C)(C)C)C=C1)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C1=CC=CC=C1	5208.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxytamoxifen-N-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ac3-9211340000-bc26513c0b5eef0d3323	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxytamoxifen-N-glucuronide GC-MS (2 TMS) - 70eV, Positive	splash10-001r-8160139000-0f6fad71d4ad44cc501e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxytamoxifen-N-glucuronide GC-MS ("4-Hydroxytamoxifen-N-glucuronide,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxytamoxifen-N-glucuronide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxytamoxifen-N-glucuronide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxytamoxifen-N-glucuronide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxytamoxifen-N-glucuronide GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxytamoxifen-N-glucuronide GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxytamoxifen-N-glucuronide GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxytamoxifen-N-glucuronide GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxytamoxifen-N-glucuronide GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxytamoxifen-N-glucuronide GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxytamoxifen-N-glucuronide GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxytamoxifen-N-glucuronide GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxytamoxifen-N-glucuronide GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxytamoxifen-N-glucuronide GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxytamoxifen-N-glucuronide GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxytamoxifen-N-glucuronide GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxytamoxifen-N-glucuronide GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxytamoxifen-N-glucuronide GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxytamoxifen-N-glucuronide GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxytamoxifen-N-glucuronide GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxytamoxifen-N-glucuronide GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxytamoxifen-N-glucuronide GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxytamoxifen-N-glucuronide GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxytamoxifen-N-glucuronide 10V, Positive-QTOF	splash10-0f89-0412190000-11b6ac037236185e1e04	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxytamoxifen-N-glucuronide 20V, Positive-QTOF	splash10-05po-4679160000-05d31f671eb1f9c2f4e3	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxytamoxifen-N-glucuronide 40V, Positive-QTOF	splash10-0a71-6931000000-1b698d8ce9e1dcef3bf0	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxytamoxifen-N-glucuronide 10V, Negative-QTOF	splash10-0zfr-1217190000-cad315c3931be2b7700f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxytamoxifen-N-glucuronide 20V, Negative-QTOF	splash10-0aor-2209020000-5dd0b4ad0b1af56e15b8	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxytamoxifen-N-glucuronide 40V, Negative-QTOF	splash10-0aor-9203000000-e25864383872030891ac	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxytamoxifen-N-glucuronide 10V, Positive-QTOF	splash10-0udi-0003190000-14fc2d39732799a2dd1c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxytamoxifen-N-glucuronide 20V, Positive-QTOF	splash10-0a59-0219740000-4cff4e26a2dcda823878	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxytamoxifen-N-glucuronide 40V, Positive-QTOF	splash10-014l-3927210000-ff44e09e070e324aeb0f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxytamoxifen-N-glucuronide 10V, Negative-QTOF	splash10-0udi-0201090000-517d68a9d872cfd2f922	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxytamoxifen-N-glucuronide 20V, Negative-QTOF	splash10-0pb9-7509150000-33202b04a29ea3994fef	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxytamoxifen-N-glucuronide 40V, Negative-QTOF	splash10-0aor-5039000000-e9a6d4f2070e08c286bf	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane (predicted from logP)

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Name	SMPDB/PathBank	KEGG
Tamoxifen Action Pathway		Not Available
Tamoxifen Metabolism Pathway		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131770035

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 4-Hydroxytamoxifen-N-glucuronide (HMDB0061124)

MOL for HMDB0061124 (4-Hydroxytamoxifen-N-glucuronide)

3D MOL for HMDB0061124 (4-Hydroxytamoxifen-N-glucuronide)

3D SDF for HMDB0061124 (4-Hydroxytamoxifen-N-glucuronide)

3D-SDF for HMDB0061124 (4-Hydroxytamoxifen-N-glucuronide)

PDB for HMDB0061124 (4-Hydroxytamoxifen-N-glucuronide)

3D PDB for HMDB0061124 (4-Hydroxytamoxifen-N-glucuronide)

SMILES for HMDB0061124 (4-Hydroxytamoxifen-N-glucuronide)

INCHI for HMDB0061124 (4-Hydroxytamoxifen-N-glucuronide)

Structure for HMDB0061124 (4-Hydroxytamoxifen-N-glucuronide)

3D Structure for HMDB0061124 (4-Hydroxytamoxifen-N-glucuronide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra