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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-22 19:49:26 UTC

Update Date

2021-09-14 15:42:25 UTC

HMDB ID

HMDB0061125

Secondary Accession Numbers

HMDB61125

Metabolite Identification

Common Name

4-Hydroxytamoxifen-O-glucuronide

Description

4-Hydroxytamoxifen-O-glucuronide belongs to the class of organic compounds known as stilbene glycosides. Stilbene glycosides are compounds structurally characterized by the presence of a carbohydrate moiety glycosidically linked to the stilbene skeleton. 4-Hydroxytamoxifen-O-glucuronide is a very strong basic compound (based on its pKa). 4-hydroxytamoxifen-O-glucuronide and uridine 5'-diphosphate can be biosynthesized from 4-hydroxytamoxifen and uridine diphosphate glucuronic acid; which is catalyzed by the enzyme UDP-glucuronosyltransferase 1-4. In humans, 4-hydroxytamoxifen-O-glucuronide is involved in tamoxifen action pathway. 4-Hydroxytamoxifen-O-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          

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M  END

HMDB0061125
     RDKit          3D
4-Hydroxytamoxifen-O-glucuronide
 78 81  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 07221312492D          

 41 44  0  0  0  0            999 V2000
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   -4.2868   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.3000    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
   -4.2868   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5723   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5723   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7157   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7157   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869   -2.0625    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
  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
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 28 33  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  1  0  0  0
 30 35  1  1  0  0  0
 31 36  1  6  0  0  0
 29 37  1  6  0  0  0
 34 38  1  0  0  0  0
 34 39  2  0  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061125

> <DATABASE_NAME>
hmdb

> <SMILES>
CC\C(=C(/C1=CC=C(OCCN(C)C)C=C1)C1=CC=C(OC2O[C@H]([C@H](O)[C@@H](O)[C@@H]2O)C(O)=O)C=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H37NO8/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(15-11-21)39-19-18-33(2)3)22-12-16-24(17-13-22)40-32-29(36)27(34)28(35)30(41-32)31(37)38/h5-17,27-30,32,34-36H,4,18-19H2,1-3H3,(H,37,38)/b26-25-/t27-,28-,29+,30-,32?/m1/s1

> <INCHI_KEY>
SSRNQFUJUAOPJD-FVLJLDENSA-N

> <FORMULA>
C32H37NO8

> <MOLECULAR_WEIGHT>
563.6381

> <EXACT_MASS>
563.251917165

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
61.04757026003041

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5S)-6-{4-[(1Z)-1-{4-[2-(dimethylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
4.17

> <JCHEM_LOGP>
1.3684095672451935

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.216961254001658

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.933367067162009

> <JCHEM_PKA_STRONGEST_BASIC>
8.764359733358894

> <JCHEM_POLAR_SURFACE_AREA>
128.92000000000002

> <JCHEM_REFRACTIVITY>
162.42350000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5S)-6-{4-[(1Z)-1-{4-[2-(dimethylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061125
     RDKit          3D
4-Hydroxytamoxifen-O-glucuronide
 78 81  0  0  0  0  0  0  0  0999 V2000
    2.1075    2.2935   -2.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8895    0.2421   -2.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9579   -0.3296   -0.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1895    0.7451    1.5073 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4616    1.7661    2.0904 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1637   -1.4121    1.9348 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3414    0.2298   -2.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0399   -0.9473   -3.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2516   -0.9856   -3.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7449    0.1783   -4.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0732    1.3522   -4.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0142    0.4178   -2.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1429    0.3759   -3.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783    1.7115   -0.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5784    1.7522    0.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8654    1.3183    2.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5889    1.4646    1.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2388    1.7258    2.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7160    0.1931    3.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0181   -1.6584    0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5420   -1.9574    1.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0739   -1.7554    2.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5672    1.5760    0.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7840   -0.1094    0.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1361    0.6584    0.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5830   -2.5558    0.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4205   -2.5177   -0.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1067    1.2181   -0.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2799    0.7033    0.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7108    0.2785    1.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9471    1.2218   -0.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3311    2.2721   -0.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2333    1.1302    1.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8969    2.0037    2.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6390   -0.1319    3.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9408   -2.2402    2.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
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 16  5  1  0
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 32 22  1  0
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  1 44  1  0
  2 45  1  0
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  6 47  1  0
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 10 50  1  0
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 24 64  1  6
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 35 73  1  0
 37 74  1  0
 38 75  1  0
 39 76  1  0
 40 77  1  0
 41 78  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  C   UNK     0      -8.002  -5.390   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -9.336  -6.160   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -9.336  -7.700   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -8.002  -8.470   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.668  -7.700   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -6.668  -6.160   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -5.335  -8.470   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0     -10.669  -8.470   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -8.002 -10.010   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0     -10.669  -5.390   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -4.001  -7.700   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -5.335 -10.010   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       8.002  -3.850   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.668  -1.540   0.000  0.00  0.00           C+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1   40   41                                                  
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   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30   37                                                  
CONECT   30   29   31   35                                                  
CONECT   31   30   32   36                                                  
CONECT   32   31   33   34                                                  
CONECT   33   28   32                                                       
CONECT   34   32   38   39                                                  
CONECT   35   30                                                            
CONECT   36   31                                                            
CONECT   37   29                                                            
CONECT   38   34                                                            
CONECT   39   34                                                            
CONECT   40    3                                                            
CONECT   41    3                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END

COMPND    HMDB0061125
HETATM    1  C1  UNL     1       2.108   2.293  -2.925  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.102   0.817  -2.742  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.890   0.242  -2.120  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.958  -0.330  -0.905  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.221  -0.371  -0.227  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.884   0.812   0.119  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.098   0.792   0.740  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.706  -0.424   1.046  1.00  0.00           C  
HETATM    9  O1  UNL     1       5.947  -0.426   1.682  1.00  0.00           O  
HETATM   10  C9  UNL     1       6.547   0.799   1.996  1.00  0.00           C  
HETATM   11  C10 UNL     1       7.872   0.694   2.676  1.00  0.00           C  
HETATM   12  N1  UNL     1       8.873   0.009   1.918  1.00  0.00           N  
HETATM   13  C11 UNL     1       8.578  -1.406   1.782  1.00  0.00           C  
HETATM   14  C12 UNL     1       9.089   0.593   0.616  1.00  0.00           C  
HETATM   15  C13 UNL     1       4.085  -1.610   0.722  1.00  0.00           C  
HETATM   16  C14 UNL     1       2.858  -1.546   0.094  1.00  0.00           C  
HETATM   17  C15 UNL     1      -0.275  -0.767  -0.303  1.00  0.00           C  
HETATM   18  C16 UNL     1      -1.298   0.210  -0.267  1.00  0.00           C  
HETATM   19  C17 UNL     1      -2.534  -0.086   0.238  1.00  0.00           C  
HETATM   20  C18 UNL     1      -2.802  -1.352   0.723  1.00  0.00           C  
HETATM   21  O2  UNL     1      -4.060  -1.673   1.241  1.00  0.00           O  
HETATM   22  C19 UNL     1      -5.115  -0.766   1.397  1.00  0.00           C  
HETATM   23  O3  UNL     1      -5.857  -0.761   0.196  1.00  0.00           O  
HETATM   24  C20 UNL     1      -6.642   0.393   0.142  1.00  0.00           C  
HETATM   25  C21 UNL     1      -7.675   0.321  -0.901  1.00  0.00           C  
HETATM   26  O4  UNL     1      -7.749  -0.733  -1.595  1.00  0.00           O  
HETATM   27  O5  UNL     1      -8.533   1.364  -1.113  1.00  0.00           O  
HETATM   28  C22 UNL     1      -7.189   0.745   1.507  1.00  0.00           C  
HETATM   29  O6  UNL     1      -6.462   1.766   2.090  1.00  0.00           O  
HETATM   30  C23 UNL     1      -7.285  -0.426   2.421  1.00  0.00           C  
HETATM   31  O7  UNL     1      -8.164  -1.412   1.935  1.00  0.00           O  
HETATM   32  C24 UNL     1      -5.941  -1.111   2.574  1.00  0.00           C  
HETATM   33  O8  UNL     1      -5.344  -0.596   3.724  1.00  0.00           O  
HETATM   34  C25 UNL     1      -1.831  -2.333   0.708  1.00  0.00           C  
HETATM   35  C26 UNL     1      -0.569  -2.010   0.186  1.00  0.00           C  
HETATM   36  C27 UNL     1      -0.341   0.230  -2.874  1.00  0.00           C  
HETATM   37  C28 UNL     1      -1.040  -0.947  -3.029  1.00  0.00           C  
HETATM   38  C29 UNL     1      -2.252  -0.986  -3.730  1.00  0.00           C  
HETATM   39  C30 UNL     1      -2.745   0.178  -4.271  1.00  0.00           C  
HETATM   40  C31 UNL     1      -2.073   1.352  -4.132  1.00  0.00           C  
HETATM   41  C32 UNL     1      -0.869   1.348  -3.425  1.00  0.00           C  
HETATM   42  H1  UNL     1       1.824   2.652  -3.932  1.00  0.00           H  
HETATM   43  H2  UNL     1       3.203   2.602  -2.804  1.00  0.00           H  
HETATM   44  H3  UNL     1       1.561   2.874  -2.180  1.00  0.00           H  
HETATM   45  H4  UNL     1       3.014   0.418  -2.222  1.00  0.00           H  
HETATM   46  H5  UNL     1       2.143   0.376  -3.792  1.00  0.00           H  
HETATM   47  H6  UNL     1       2.378   1.711  -0.130  1.00  0.00           H  
HETATM   48  H7  UNL     1       4.578   1.752   0.991  1.00  0.00           H  
HETATM   49  H8  UNL     1       5.865   1.318   2.722  1.00  0.00           H  
HETATM   50  H9  UNL     1       6.589   1.465   1.104  1.00  0.00           H  
HETATM   51  H10 UNL     1       8.239   1.726   2.851  1.00  0.00           H  
HETATM   52  H11 UNL     1       7.716   0.193   3.674  1.00  0.00           H  
HETATM   53  H12 UNL     1       8.018  -1.658   0.868  1.00  0.00           H  
HETATM   54  H13 UNL     1       9.542  -1.957   1.750  1.00  0.00           H  
HETATM   55  H14 UNL     1       8.074  -1.755   2.711  1.00  0.00           H  
HETATM   56  H15 UNL     1       9.567   1.576   0.731  1.00  0.00           H  
HETATM   57  H16 UNL     1       9.784  -0.109   0.069  1.00  0.00           H  
HETATM   58  H17 UNL     1       8.136   0.658   0.054  1.00  0.00           H  
HETATM   59  H18 UNL     1       4.583  -2.556   0.973  1.00  0.00           H  
HETATM   60  H19 UNL     1       2.420  -2.518  -0.153  1.00  0.00           H  
HETATM   61  H20 UNL     1      -1.107   1.218  -0.627  1.00  0.00           H  
HETATM   62  H21 UNL     1      -3.280   0.703   0.233  1.00  0.00           H  
HETATM   63  H22 UNL     1      -4.711   0.278   1.477  1.00  0.00           H  
HETATM   64  H23 UNL     1      -5.947   1.222  -0.146  1.00  0.00           H  
HETATM   65  H24 UNL     1      -8.331   2.272  -0.712  1.00  0.00           H  
HETATM   66  H25 UNL     1      -8.233   1.130   1.333  1.00  0.00           H  
HETATM   67  H26 UNL     1      -6.897   2.004   2.944  1.00  0.00           H  
HETATM   68  H27 UNL     1      -7.639  -0.132   3.417  1.00  0.00           H  
HETATM   69  H28 UNL     1      -7.941  -2.240   2.451  1.00  0.00           H  
HETATM   70  H29 UNL     1      -6.053  -2.214   2.672  1.00  0.00           H  
HETATM   71  H30 UNL     1      -4.361  -0.748   3.717  1.00  0.00           H  
HETATM   72  H31 UNL     1      -2.039  -3.313   1.085  1.00  0.00           H  
HETATM   73  H32 UNL     1       0.188  -2.794   0.175  1.00  0.00           H  
HETATM   74  H33 UNL     1      -0.716  -1.900  -2.646  1.00  0.00           H  
HETATM   75  H34 UNL     1      -2.813  -1.905  -3.861  1.00  0.00           H  
HETATM   76  H35 UNL     1      -3.686   0.192  -4.822  1.00  0.00           H  
HETATM   77  H36 UNL     1      -2.448   2.288  -4.552  1.00  0.00           H  
HETATM   78  H37 UNL     1      -0.393   2.297  -3.335  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3   45   46
CONECT    3    4    4   36
CONECT    4    5   17
CONECT    5    6    6   16
CONECT    6    7   47
CONECT    7    8    8   48
CONECT    8    9   15
CONECT    9   10
CONECT   10   11   49   50
CONECT   11   12   51   52
CONECT   12   13   14
CONECT   13   53   54   55
CONECT   14   56   57   58
CONECT   15   16   16   59
CONECT   16   60
CONECT   17   18   18   35
CONECT   18   19   61
CONECT   19   20   20   62
CONECT   20   21   34
CONECT   21   22
CONECT   22   23   32   63
CONECT   23   24
CONECT   24   25   28   64
CONECT   25   26   26   27
CONECT   27   65
CONECT   28   29   30   66
CONECT   29   67
CONECT   30   31   32   68
CONECT   31   69
CONECT   32   33   70
CONECT   33   71
CONECT   34   35   35   72
CONECT   35   73
CONECT   36   37   37   41
CONECT   37   38   74
CONECT   38   39   39   75
CONECT   39   40   76
CONECT   40   41   41   77
CONECT   41   78
END

HMDB0061125
     RDKit          3D
4-Hydroxytamoxifen-O-glucuronide
 78 81  0  0  0  0  0  0  0  0999 V2000
    2.1075    2.2935   -2.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1025    0.8167   -2.7420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8895    0.2421   -2.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9579   -0.3296   -0.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2211   -0.3713   -0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8837    0.8124    0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0975    0.7924    0.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7061   -0.4242    1.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9467   -0.4264    1.6816 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5467    0.7988    1.9964 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8719    0.6938    2.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8735    0.0086    1.9182 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5778   -1.4059    1.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0894    0.5932    0.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0845   -1.6095    0.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.5459    0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2746   -0.7665   -0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2977    0.2095   -0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5342   -0.0864    0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8017   -1.3521    0.7232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0602   -1.6732    1.2414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1153   -0.7664    1.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8567   -0.7609    0.1958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6422    0.3931    0.1415 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6751    0.3208   -0.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7486   -0.7334   -1.5954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5328    1.3642   -1.1129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1895    0.7451    1.5073 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4616    1.7661    2.0904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2848   -0.4263    2.4208 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1637   -1.4121    1.9348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9411   -1.1108    2.5743 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3437   -0.5955    3.7237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8311   -2.3332    0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5687   -2.0101    0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3414    0.2298   -2.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0399   -0.9473   -3.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2516   -0.9856   -3.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7449    0.1783   -4.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0732    1.3522   -4.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8694    1.3481   -3.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8238    2.6519   -3.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2032    2.6024   -2.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5611    2.8735   -2.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0142    0.4178   -2.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1429    0.3759   -3.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783    1.7115   -0.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5784    1.7522    0.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8654    1.3183    2.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5889    1.4646    1.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2388    1.7258    2.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7160    0.1931    3.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0181   -1.6584    0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5420   -1.9574    1.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0739   -1.7554    2.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5672    1.5760    0.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7840   -0.1094    0.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1361    0.6584    0.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5830   -2.5558    0.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4205   -2.5177   -0.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1067    1.2181   -0.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2799    0.7033    0.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7108    0.2785    1.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9471    1.2218   -0.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3311    2.2721   -0.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2333    1.1302    1.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8969    2.0037    2.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6390   -0.1319    3.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9408   -2.2402    2.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0534   -2.2135    2.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3614   -0.7480    3.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0388   -3.3126    1.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1884   -2.7945    0.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7155   -1.8999   -2.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8133   -1.9050   -3.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6858    0.1917   -4.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4482    2.2876   -4.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3927    2.2971   -3.3346 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
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
  8 15  1  0
 15 16  2  0
  4 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 24 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 20 34  1  0
 34 35  2  0
  3 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 16  5  1  0
 35 17  1  0
 41 36  1  0
 32 22  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  2 46  1  0
  6 47  1  0
  7 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 13 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 14 58  1  0
 15 59  1  0
 16 60  1  0
 18 61  1  0
 19 62  1  0
 22 63  1  0
 24 64  1  6
 27 65  1  0
 28 66  1  6
 29 67  1  0
 30 68  1  1
 31 69  1  0
 32 70  1  1
 33 71  1  0
 34 72  1  0
 35 73  1  0
 37 74  1  0
 38 75  1  0
 39 76  1  0
 40 77  1  0
 41 78  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₂H₃₇NO₈

Average Molecular Weight

563.6381

Monoisotopic Molecular Weight

563.251917165

IUPAC Name

(2R,3R,4R,5S)-6-{4-[(1Z)-1-{4-[2-(dimethylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

(2R,3R,4R,5S)-6-{4-[(1Z)-1-{4-[2-(dimethylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC\C(=C(/C1=CC=C(OCCN(C)C)C=C1)C1=CC=C(OC2O[C@H]([C@H](O)[C@@H](O)[C@@H]2O)C(O)=O)C=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C32H37NO8/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(15-11-21)39-19-18-33(2)3)22-12-16-24(17-13-22)40-32-29(36)27(34)28(35)30(41-32)31(37)38/h5-17,27-30,32,34-36H,4,18-19H2,1-3H3,(H,37,38)/b26-25-/t27-,28-,29+,30-,32?/m1/s1

InChI Key

SSRNQFUJUAOPJD-FVLJLDENSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbene glycosides. Stilbene glycosides are compounds structurally characterized by the presence of a carbohydrate moiety glycosidically linked to the stilbene skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Stilbene glycosides

Direct Parent

Stilbene glycosides

Alternative Parents

Substituents

Stilbene glycoside
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Diphenylmethane
Glucuronic acid or derivatives
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Phenylpropane
Phenoxy compound
Phenol ether
Alkyl aryl ether
Beta-hydroxy acid
Monocyclic benzene moiety
Hydroxy acid
Monosaccharide
Benzenoid
Oxane
Pyran
Secondary alcohol
Tertiary amine
Tertiary aliphatic amine
Amino acid or derivatives
Amino acid
Polyol
Organoheterocyclic compound
Acetal
Carboxylic acid derivative
Carboxylic acid
Ether
Oxacycle
Monocarboxylic acid or derivatives
Amine
Organonitrogen compound
Carbonyl group
Organopnictogen compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

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	0.025 g/L	ALOGPS
logP	4.17	ALOGPS
logP	1.37	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	2.93	ChemAxon
pKa (Strongest Basic)	8.76	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	128.92 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	162.42 m³·mol⁻¹	ChemAxon
Polarizability	61.05 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	232.175	31661259
DarkChem	[M-H]-	223.939	31661259
DeepCCS	[M+H]+	229.464	30932474
DeepCCS	[M-H]-	227.639	30932474
DeepCCS	[M-2H]-	261.017	30932474
DeepCCS	[M+Na]+	235.069	30932474
AllCCS	[M+H]+	238.2	32859911
AllCCS	[M+H-H2O]+	236.8	32859911
AllCCS	[M+NH4]+	239.5	32859911
AllCCS	[M+Na]+	239.9	32859911
AllCCS	[M-H]-	227.7	32859911
AllCCS	[M+Na-2H]-	229.8	32859911
AllCCS	[M+HCOO]-	232.2	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.	6.33 minutes	32390414
Predicted by Siyang on May 30, 2022	12.8534 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.54 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1921.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	222.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	201.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	214.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	141.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	507.5 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	607.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	738.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	987.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	548.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1328.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	358.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	429.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	298.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	357.1 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	9.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Hydroxytamoxifen-O-glucuronide	CC\C(=C(/C1=CC=C(OCCN(C)C)C=C1)C1=CC=C(OC2O[C@H]([C@H](O)[C@@H](O)[C@@H]2O)C(O)=O)C=C1)C1=CC=CC=C1	5216.9	Standard polar	33892256
4-Hydroxytamoxifen-O-glucuronide	CC\C(=C(/C1=CC=C(OCCN(C)C)C=C1)C1=CC=C(OC2O[C@H]([C@H](O)[C@@H](O)[C@@H]2O)C(O)=O)C=C1)C1=CC=CC=C1	4284.2	Standard non polar	33892256
4-Hydroxytamoxifen-O-glucuronide	CC\C(=C(/C1=CC=C(OCCN(C)C)C=C1)C1=CC=C(OC2O[C@H]([C@H](O)[C@@H](O)[C@@H]2O)C(O)=O)C=C1)C1=CC=CC=C1	4434.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Hydroxytamoxifen-O-glucuronide,1TMS,isomer #1	CC/C(=C(\C1=CC=C(OCCN(C)C)C=C1)C1=CC=C(OC2O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O)C=C1)C1=CC=CC=C1	4518.8	Semi standard non polar	33892256
4-Hydroxytamoxifen-O-glucuronide,1TMS,isomer #2	CC/C(=C(\C1=CC=C(OCCN(C)C)C=C1)C1=CC=C(OC2O[C@@H](C(=O)O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]2O)C=C1)C1=CC=CC=C1	4508.5	Semi standard non polar	33892256
4-Hydroxytamoxifen-O-glucuronide,1TMS,isomer #3	CC/C(=C(\C1=CC=C(OCCN(C)C)C=C1)C1=CC=C(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	4545.5	Semi standard non polar	33892256
4-Hydroxytamoxifen-O-glucuronide,1TMS,isomer #4	CC/C(=C(\C1=CC=C(OCCN(C)C)C=C1)C1=CC=C(OC2O[C@@H](C(=O)O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]2O)C=C1)C1=CC=CC=C1	4485.0	Semi standard non polar	33892256
4-Hydroxytamoxifen-O-glucuronide,2TMS,isomer #1	CC/C(=C(\C1=CC=C(OCCN(C)C)C=C1)C1=CC=C(OC2O[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	4436.8	Semi standard non polar	33892256
4-Hydroxytamoxifen-O-glucuronide,2TMS,isomer #2	CC/C(=C(\C1=CC=C(OCCN(C)C)C=C1)C1=CC=C(OC2O[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	4464.0	Semi standard non polar	33892256
4-Hydroxytamoxifen-O-glucuronide,2TMS,isomer #3	CC/C(=C(\C1=CC=C(OCCN(C)C)C=C1)C1=CC=C(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	4485.6	Semi standard non polar	33892256
4-Hydroxytamoxifen-O-glucuronide,2TMS,isomer #4	CC/C(=C(\C1=CC=C(OCCN(C)C)C=C1)C1=CC=C(OC2O[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	4417.3	Semi standard non polar	33892256
4-Hydroxytamoxifen-O-glucuronide,2TMS,isomer #5	CC/C(=C(\C1=CC=C(OCCN(C)C)C=C1)C1=CC=C(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	4469.2	Semi standard non polar	33892256
4-Hydroxytamoxifen-O-glucuronide,2TMS,isomer #6	CC/C(=C(\C1=CC=C(OCCN(C)C)C=C1)C1=CC=C(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	4454.0	Semi standard non polar	33892256
4-Hydroxytamoxifen-O-glucuronide,3TMS,isomer #1	CC/C(=C(\C1=CC=C(OCCN(C)C)C=C1)C1=CC=C(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)C=C1)C1=CC=CC=C1	4412.6	Semi standard non polar	33892256
4-Hydroxytamoxifen-O-glucuronide,3TMS,isomer #2	CC/C(=C(\C1=CC=C(OCCN(C)C)C=C1)C1=CC=C(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	4449.6	Semi standard non polar	33892256
4-Hydroxytamoxifen-O-glucuronide,3TMS,isomer #3	CC/C(=C(\C1=CC=C(OCCN(C)C)C=C1)C1=CC=C(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	4460.0	Semi standard non polar	33892256
4-Hydroxytamoxifen-O-glucuronide,3TMS,isomer #4	CC/C(=C(\C1=CC=C(OCCN(C)C)C=C1)C1=CC=C(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	4420.4	Semi standard non polar	33892256
4-Hydroxytamoxifen-O-glucuronide,4TMS,isomer #1	CC/C(=C(\C1=CC=C(OCCN(C)C)C=C1)C1=CC=C(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	4405.2	Semi standard non polar	33892256
4-Hydroxytamoxifen-O-glucuronide,1TBDMS,isomer #1	CC/C(=C(\C1=CC=C(OCCN(C)C)C=C1)C1=CC=C(OC2O[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	4702.6	Semi standard non polar	33892256
4-Hydroxytamoxifen-O-glucuronide,1TBDMS,isomer #2	CC/C(=C(\C1=CC=C(OCCN(C)C)C=C1)C1=CC=C(OC2O[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	4706.1	Semi standard non polar	33892256
4-Hydroxytamoxifen-O-glucuronide,1TBDMS,isomer #3	CC/C(=C(\C1=CC=C(OCCN(C)C)C=C1)C1=CC=C(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	4742.7	Semi standard non polar	33892256
4-Hydroxytamoxifen-O-glucuronide,1TBDMS,isomer #4	CC/C(=C(\C1=CC=C(OCCN(C)C)C=C1)C1=CC=C(OC2O[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	4702.9	Semi standard non polar	33892256
4-Hydroxytamoxifen-O-glucuronide,2TBDMS,isomer #1	CC/C(=C(\C1=CC=C(OCCN(C)C)C=C1)C1=CC=C(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)C=C1)C1=CC=CC=C1	4816.3	Semi standard non polar	33892256
4-Hydroxytamoxifen-O-glucuronide,2TBDMS,isomer #2	CC/C(=C(\C1=CC=C(OCCN(C)C)C=C1)C1=CC=C(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)C=C1)C1=CC=CC=C1	4826.2	Semi standard non polar	33892256
4-Hydroxytamoxifen-O-glucuronide,2TBDMS,isomer #3	CC/C(=C(\C1=CC=C(OCCN(C)C)C=C1)C1=CC=C(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	4830.0	Semi standard non polar	33892256
4-Hydroxytamoxifen-O-glucuronide,2TBDMS,isomer #4	CC/C(=C(\C1=CC=C(OCCN(C)C)C=C1)C1=CC=C(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)C=C1)C1=CC=CC=C1	4812.3	Semi standard non polar	33892256
4-Hydroxytamoxifen-O-glucuronide,2TBDMS,isomer #5	CC/C(=C(\C1=CC=C(OCCN(C)C)C=C1)C1=CC=C(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	4827.5	Semi standard non polar	33892256
4-Hydroxytamoxifen-O-glucuronide,2TBDMS,isomer #6	CC/C(=C(\C1=CC=C(OCCN(C)C)C=C1)C1=CC=C(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	4853.7	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-O-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9100430000-863d49e13792f7e245fc	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxytamoxifen-O-glucuronide GC-MS (1 TMS) - 70eV, Positive	splash10-0ab9-9310114000-0483951a9886bdaef469	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxytamoxifen-O-glucuronide GC-MS ("4-Hydroxytamoxifen-O-glucuronide,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxytamoxifen-O-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-O-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-O-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-O-glucuronide GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxytamoxifen-O-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-O-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-O-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-O-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-O-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-O-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-O-glucuronide GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxytamoxifen-O-glucuronide GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxytamoxifen-O-glucuronide GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxytamoxifen-O-glucuronide GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxytamoxifen-O-glucuronide GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxytamoxifen-O-glucuronide GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxytamoxifen-O-glucuronide GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxytamoxifen-O-glucuronide GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxytamoxifen-O-glucuronide GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxytamoxifen-O-glucuronide GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxytamoxifen-O-glucuronide GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxytamoxifen-O-glucuronide GC-MS (TBDMS_2_4) - 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-O-glucuronide 10V, Positive-QTOF	splash10-01w1-2219180000-073f810667570617d7fc	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxytamoxifen-O-glucuronide 20V, Positive-QTOF	splash10-00dr-4229000000-313fd55c827594618aff	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxytamoxifen-O-glucuronide 40V, Positive-QTOF	splash10-00dr-8349000000-c6d15303fee2ab9f9b73	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxytamoxifen-O-glucuronide 10V, Negative-QTOF	splash10-03y0-2105190000-54437dcc8f02e6756b68	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxytamoxifen-O-glucuronide 20V, Negative-QTOF	splash10-000i-2119230000-a43d99e75b3cf24e8df2	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxytamoxifen-O-glucuronide 40V, Negative-QTOF	splash10-01p9-4119000000-9499803fb93cc62f9554	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxytamoxifen-O-glucuronide 10V, Positive-QTOF	splash10-03di-0001190000-e1fd3141b3d2d9822a2f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxytamoxifen-O-glucuronide 20V, Positive-QTOF	splash10-00dj-5201890000-4fbfcee922d0ed46813e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxytamoxifen-O-glucuronide 40V, Positive-QTOF	splash10-00di-9100100000-9988d6a2fba17e0472d9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxytamoxifen-O-glucuronide 10V, Negative-QTOF	splash10-03di-0004090000-4a390c3c902b05b0c618	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxytamoxifen-O-glucuronide 20V, Negative-QTOF	splash10-01pc-6209680000-ba441eff0800128da8d0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxytamoxifen-O-glucuronide 40V, Negative-QTOF	splash10-03dr-1009100000-5172e256d94dbaf10114	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

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

131770036

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-O-glucuronide (HMDB0061125)

MOL for HMDB0061125 (4-Hydroxytamoxifen-O-glucuronide)

3D MOL for HMDB0061125 (4-Hydroxytamoxifen-O-glucuronide)

3D SDF for HMDB0061125 (4-Hydroxytamoxifen-O-glucuronide)

3D-SDF for HMDB0061125 (4-Hydroxytamoxifen-O-glucuronide)

PDB for HMDB0061125 (4-Hydroxytamoxifen-O-glucuronide)

3D PDB for HMDB0061125 (4-Hydroxytamoxifen-O-glucuronide)

SMILES for HMDB0061125 (4-Hydroxytamoxifen-O-glucuronide)

INCHI for HMDB0061125 (4-Hydroxytamoxifen-O-glucuronide)

Structure for HMDB0061125 (4-Hydroxytamoxifen-O-glucuronide)

3D Structure for HMDB0061125 (4-Hydroxytamoxifen-O-glucuronide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra