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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-06-15 18:04:00 UTC

Update Date

2021-09-14 15:42:08 UTC

HMDB ID

HMDB0060616

Secondary Accession Numbers

HMDB60616

Metabolite Identification

Common Name

Tamoxifen-N-glucuronide

Description

Tamoxifen-N-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. In other tissues such as the endometrium, it behaves as an agonist, and thus may be characterized as a mixed agonist/antagonist. Tamoxifen-N-glucuronide is an extremely weak basic (essentially neutral) compound (based on its pKa). tamoxifen-N-glucuronide and uridine 5'-diphosphate can be biosynthesized from tamoxifen and uridine diphosphate glucuronic acid through its interaction with the enzyme UDP-glucuronosyltransferase 1-4. In humans, tamoxifen-N-glucuronide is involved in tamoxifen action pathway. Tamoxifen-N-glucuronide is a metabolite of tamoxifen. 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. Tamoxifen is an antagonist of the estrogen receptor in breast tissue via its active metabolite, hydroxytamoxifen.

Structure

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


  Mrv0541 06151311032D          

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M  CHG  1  24   1
M  END

HMDB0060616
     RDKit          3D
Tamoxifen-N-glucuronide
 78 81  0  0  0  0  0  0  0  0999 V2000
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M  CHG  1  18   1
M  END


  Mrv0541 06151311032D          

 40 43  0  0  1  0            999 V2000
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   -4.2868   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0013   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2868   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  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
  4  9  1  0  0  0  0
  3 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 27 24  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 27 34  1  0  0  0  0
 34 35  1  1  0  0  0
 29 36  1  6  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 20 39  1  0  0  0  0
 39 40  2  0  0  0  0
 17 40  1  0  0  0  0
M  CHG  1  24   1
M  END
> <DATABASE_ID>
HMDB0060616

> <DATABASE_NAME>
hmdb

> <SMILES>
CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCC[N+](C)(C)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H37NO7/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)39-20-19-33(2,3)31-29(36)27(34)28(35)30(40-31)32(37)38/h5-18,27-31,34-36H,4,19-20H2,1-3H3/p+1/b26-25-/t27-,28-,29+,30-,31+/m0/s1

> <INCHI_KEY>
UKFQQYJAYUAYES-DTMHFWPESA-O

> <FORMULA>
C32H38NO7

> <MOLECULAR_WEIGHT>
548.6466

> <EXACT_MASS>
548.264827575

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
59.484221825045395

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6S)-6-carboxy-N-(2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)-3,4,5-trihydroxy-N,N-dimethyloxan-2-aminium

> <ALOGPS_LOGP>
2.46

> <JCHEM_LOGP>
0.09519772786158927

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.406720169049791

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1768740327723775

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7393541611532877

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
171.87390000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.91e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tamoxifen N-glucuronide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060616
     RDKit          3D
Tamoxifen-N-glucuronide
 78 81  0  0  0  0  0  0  0  0999 V2000
   -7.0391    1.3389    0.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6665    0.1589    0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2831   -0.1915   -0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1784    0.4534    0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1507    1.7799    0.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7441    2.8347   -0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7146    4.1044    0.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0708    4.2977    1.7572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4739    3.2288    2.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5240    1.9849    1.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8525   -0.1643   -0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5203   -1.4484   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3131   -2.0269   -0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3653   -1.2400   -0.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8160   -1.8401   -1.2731 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9576   -1.4161   -1.8810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7675   -0.3442   -1.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2573   -0.7052    0.0908 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.2642   -0.2936    1.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4565   -2.1426    0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4720    0.0492    0.3492 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8270    0.7012   -0.8078 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8184    1.6194   -0.5752 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9028    2.5613   -1.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1564    2.4958   -2.7099 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8430    3.6104   -1.7150 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0985    0.8237   -0.3746 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2087    1.6184   -0.1745 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8993   -0.0622    0.8043 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9353   -1.0113    0.8995 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5871   -0.7886    0.8559 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4050   -1.1317    2.2146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6545    0.0672   -1.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8915    0.5709   -0.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1567   -1.5067   -0.9293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4053   -1.6281   -2.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2798   -2.8302   -2.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9302   -3.9400   -2.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6891   -3.8447   -1.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7985   -2.6195   -0.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4015    1.5224    1.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0522    1.0685    1.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3736    2.2371    0.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2936    0.0921   -0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0894   -0.7492    0.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2645    2.7518   -1.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1552    4.9712    0.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0473    5.2844    2.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9728    3.4031    3.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0596    1.1643    2.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2407   -2.0628    0.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0769   -3.0503   -0.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6549   -2.2474   -2.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6658   -0.9976   -2.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2412    0.6066   -1.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6112   -0.1282   -1.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7357    0.3410    1.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4494    0.3099    0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8768   -1.1837    1.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4336   -2.6122    0.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8912   -2.4204    1.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0526   -2.4903   -0.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2569    0.8063    1.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5782    2.2027    0.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2677    3.9368   -0.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2449    0.2327   -1.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9698    1.3911   -0.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9846    0.5519    1.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1996   -1.2085    1.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6703   -1.7403    0.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2446   -1.5985    2.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0726    0.6742   -1.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0748    1.5954   -1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9001   -0.7688   -2.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6610   -2.8475   -3.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8141   -4.8720   -2.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2030   -4.7083   -0.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3915   -2.5807    0.4351 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  2  0
  4 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 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
 14 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
 10  5  1  0
 34 11  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
  8 48  1  0
  9 49  1  0
 10 50  1  0
 12 51  1  0
 13 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 17 56  1  0
 19 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  1
 23 64  1  1
 26 65  1  0
 27 66  1  6
 28 67  1  0
 29 68  1  1
 30 69  1  0
 31 70  1  6
 32 71  1  0
 33 72  1  0
 34 73  1  0
 36 74  1  0
 37 75  1  0
 38 76  1  0
 39 77  1  0
 40 78  1  0
M  CHG  1  18   1
M  END

HEADER    PROTEIN                                 15-JUN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-JUN-13         0                                  
HETATM    1  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668  -8.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335 -10.780   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668 -13.090   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001 -13.090   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -8.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667 -10.780   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000 -10.780   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.667 -10.780   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      -5.335 -10.780   0.000  0.00  0.00           N+1
HETATM   25  C   UNK     0      -4.565  -9.446   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.105 -12.114   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -8.002 -10.780   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -9.336  -8.470   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -8.002  -6.160   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -6.668  -8.470   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0     -10.669 -10.780   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0     -12.003 -10.010   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0     -10.669 -12.320   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.334  -8.470   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    3   11   17                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17   10   18   40                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   39                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24   28   34                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   36                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   27   35                                                  
CONECT   35   34                                                            
CONECT   36   29   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   20   40                                                       
CONECT   40   39   17                                                       
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

COMPND    HMDB0060616
HETATM    1  C1  UNL     1      -7.039   1.339   0.858  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.667   0.159   0.076  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.283  -0.191  -0.203  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.178   0.453   0.005  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.151   1.780   0.601  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.744   2.835  -0.034  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.715   4.104   0.530  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.071   4.298   1.757  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.474   3.229   2.394  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.524   1.985   1.804  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.853  -0.164  -0.320  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.520  -1.448  -0.001  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.313  -2.027  -0.304  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.365  -1.240  -0.984  1.00  0.00           C  
HETATM   15  O1  UNL     1       0.816  -1.840  -1.273  1.00  0.00           O  
HETATM   16  C15 UNL     1       1.958  -1.416  -1.881  1.00  0.00           C  
HETATM   17  C16 UNL     1       2.768  -0.344  -1.233  1.00  0.00           C  
HETATM   18  N1  UNL     1       3.257  -0.705   0.091  1.00  0.00           N1+
HETATM   19  C17 UNL     1       2.264  -0.294   1.053  1.00  0.00           C  
HETATM   20  C18 UNL     1       3.457  -2.143   0.160  1.00  0.00           C  
HETATM   21  C19 UNL     1       4.472   0.049   0.349  1.00  0.00           C  
HETATM   22  O2  UNL     1       4.827   0.701  -0.808  1.00  0.00           O  
HETATM   23  C20 UNL     1       5.818   1.619  -0.575  1.00  0.00           C  
HETATM   24  C21 UNL     1       5.903   2.561  -1.702  1.00  0.00           C  
HETATM   25  O3  UNL     1       5.156   2.496  -2.710  1.00  0.00           O  
HETATM   26  O4  UNL     1       6.843   3.610  -1.715  1.00  0.00           O  
HETATM   27  C22 UNL     1       7.099   0.824  -0.375  1.00  0.00           C  
HETATM   28  O5  UNL     1       8.209   1.618  -0.175  1.00  0.00           O  
HETATM   29  C23 UNL     1       6.899  -0.062   0.804  1.00  0.00           C  
HETATM   30  O6  UNL     1       7.935  -1.011   0.899  1.00  0.00           O  
HETATM   31  C24 UNL     1       5.587  -0.789   0.856  1.00  0.00           C  
HETATM   32  O7  UNL     1       5.405  -1.132   2.215  1.00  0.00           O  
HETATM   33  C25 UNL     1      -0.655   0.067  -1.328  1.00  0.00           C  
HETATM   34  C26 UNL     1      -1.892   0.571  -0.986  1.00  0.00           C  
HETATM   35  C27 UNL     1      -5.157  -1.507  -0.929  1.00  0.00           C  
HETATM   36  C28 UNL     1      -4.405  -1.628  -2.071  1.00  0.00           C  
HETATM   37  C29 UNL     1      -4.280  -2.830  -2.752  1.00  0.00           C  
HETATM   38  C30 UNL     1      -4.930  -3.940  -2.269  1.00  0.00           C  
HETATM   39  C31 UNL     1      -5.689  -3.845  -1.127  1.00  0.00           C  
HETATM   40  C32 UNL     1      -5.798  -2.620  -0.459  1.00  0.00           C  
HETATM   41  H1  UNL     1      -6.402   1.522   1.717  1.00  0.00           H  
HETATM   42  H2  UNL     1      -8.052   1.068   1.379  1.00  0.00           H  
HETATM   43  H3  UNL     1      -7.374   2.237   0.284  1.00  0.00           H  
HETATM   44  H4  UNL     1      -7.294   0.092  -0.887  1.00  0.00           H  
HETATM   45  H5  UNL     1      -7.089  -0.749   0.640  1.00  0.00           H  
HETATM   46  H6  UNL     1      -5.264   2.752  -1.001  1.00  0.00           H  
HETATM   47  H7  UNL     1      -5.155   4.971   0.092  1.00  0.00           H  
HETATM   48  H8  UNL     1      -4.047   5.284   2.194  1.00  0.00           H  
HETATM   49  H9  UNL     1      -2.973   3.403   3.357  1.00  0.00           H  
HETATM   50  H10 UNL     1      -3.060   1.164   2.304  1.00  0.00           H  
HETATM   51  H11 UNL     1      -3.241  -2.063   0.539  1.00  0.00           H  
HETATM   52  H12 UNL     1      -1.077  -3.050  -0.038  1.00  0.00           H  
HETATM   53  H13 UNL     1       2.655  -2.247  -2.161  1.00  0.00           H  
HETATM   54  H14 UNL     1       1.666  -0.998  -2.895  1.00  0.00           H  
HETATM   55  H15 UNL     1       2.241   0.607  -1.122  1.00  0.00           H  
HETATM   56  H16 UNL     1       3.611  -0.128  -1.952  1.00  0.00           H  
HETATM   57  H17 UNL     1       2.736   0.341   1.862  1.00  0.00           H  
HETATM   58  H18 UNL     1       1.449   0.310   0.650  1.00  0.00           H  
HETATM   59  H19 UNL     1       1.877  -1.184   1.630  1.00  0.00           H  
HETATM   60  H20 UNL     1       2.434  -2.612   0.160  1.00  0.00           H  
HETATM   61  H21 UNL     1       3.891  -2.420   1.121  1.00  0.00           H  
HETATM   62  H22 UNL     1       4.053  -2.490  -0.701  1.00  0.00           H  
HETATM   63  H23 UNL     1       4.257   0.806   1.162  1.00  0.00           H  
HETATM   64  H24 UNL     1       5.578   2.203   0.346  1.00  0.00           H  
HETATM   65  H25 UNL     1       7.268   3.937  -0.856  1.00  0.00           H  
HETATM   66  H26 UNL     1       7.245   0.233  -1.294  1.00  0.00           H  
HETATM   67  H27 UNL     1       8.970   1.391  -0.752  1.00  0.00           H  
HETATM   68  H28 UNL     1       6.985   0.552   1.731  1.00  0.00           H  
HETATM   69  H29 UNL     1       8.200  -1.208   1.809  1.00  0.00           H  
HETATM   70  H30 UNL     1       5.670  -1.740   0.265  1.00  0.00           H  
HETATM   71  H31 UNL     1       6.245  -1.598   2.502  1.00  0.00           H  
HETATM   72  H32 UNL     1       0.073   0.674  -1.864  1.00  0.00           H  
HETATM   73  H33 UNL     1      -2.075   1.595  -1.272  1.00  0.00           H  
HETATM   74  H34 UNL     1      -3.900  -0.769  -2.468  1.00  0.00           H  
HETATM   75  H35 UNL     1      -3.661  -2.848  -3.660  1.00  0.00           H  
HETATM   76  H36 UNL     1      -4.814  -4.872  -2.827  1.00  0.00           H  
HETATM   77  H37 UNL     1      -6.203  -4.708  -0.740  1.00  0.00           H  
HETATM   78  H38 UNL     1      -6.392  -2.581   0.435  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3   44   45
CONECT    3    4    4   35
CONECT    4    5   11
CONECT    5    6    6   10
CONECT    6    7   46
CONECT    7    8    8   47
CONECT    8    9   48
CONECT    9   10   10   49
CONECT   10   50
CONECT   11   12   12   34
CONECT   12   13   51
CONECT   13   14   14   52
CONECT   14   15   33
CONECT   15   16
CONECT   16   17   53   54
CONECT   17   18   55   56
CONECT   18   19   20   21
CONECT   19   57   58   59
CONECT   20   60   61   62
CONECT   21   22   31   63
CONECT   22   23
CONECT   23   24   27   64
CONECT   24   25   25   26
CONECT   26   65
CONECT   27   28   29   66
CONECT   28   67
CONECT   29   30   31   68
CONECT   30   69
CONECT   31   32   70
CONECT   32   71
CONECT   33   34   34   72
CONECT   34   73
CONECT   35   36   36   40
CONECT   36   37   74
CONECT   37   38   38   75
CONECT   38   39   76
CONECT   39   40   40   77
CONECT   40   78
END

HMDB0060616
     RDKit          3D
Tamoxifen-N-glucuronide
 78 81  0  0  0  0  0  0  0  0999 V2000
   -7.0391    1.3389    0.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6665    0.1589    0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2831   -0.1915   -0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1784    0.4534    0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1507    1.7799    0.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7441    2.8347   -0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7146    4.1044    0.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0708    4.2977    1.7572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4739    3.2288    2.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5240    1.9849    1.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8525   -0.1643   -0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5203   -1.4484   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3131   -2.0269   -0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3653   -1.2400   -0.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8160   -1.8401   -1.2731 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9576   -1.4161   -1.8810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7675   -0.3442   -1.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2573   -0.7052    0.0908 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.2642   -0.2936    1.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4565   -2.1426    0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4720    0.0492    0.3492 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8270    0.7012   -0.8078 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8184    1.6194   -0.5752 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9028    2.5613   -1.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1564    2.4958   -2.7099 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8430    3.6104   -1.7150 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0985    0.8237   -0.3746 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2087    1.6184   -0.1745 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8993   -0.0622    0.8043 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9353   -1.0113    0.8995 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5871   -0.7886    0.8559 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4050   -1.1317    2.2146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6545    0.0672   -1.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8915    0.5709   -0.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1567   -1.5067   -0.9293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4053   -1.6281   -2.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2798   -2.8302   -2.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9302   -3.9400   -2.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6891   -3.8447   -1.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7985   -2.6195   -0.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4015    1.5224    1.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0522    1.0685    1.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3736    2.2371    0.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2936    0.0921   -0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0894   -0.7492    0.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2645    2.7518   -1.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1552    4.9712    0.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0473    5.2844    2.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9728    3.4031    3.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0596    1.1643    2.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2407   -2.0628    0.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0769   -3.0503   -0.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6549   -2.2474   -2.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6658   -0.9976   -2.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2412    0.6066   -1.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6112   -0.1282   -1.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7357    0.3410    1.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4494    0.3099    0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8768   -1.1837    1.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4336   -2.6122    0.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8912   -2.4204    1.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0526   -2.4903   -0.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2569    0.8063    1.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5782    2.2027    0.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2677    3.9368   -0.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2449    0.2327   -1.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9698    1.3911   -0.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9846    0.5519    1.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1996   -1.2085    1.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6703   -1.7403    0.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2446   -1.5985    2.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0726    0.6742   -1.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0748    1.5954   -1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9001   -0.7688   -2.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6610   -2.8475   -3.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8141   -4.8720   -2.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2030   -4.7083   -0.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3915   -2.5807    0.4351 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  2  0
  4 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 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
 14 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
 10  5  1  0
 34 11  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
  8 48  1  0
  9 49  1  0
 10 50  1  0
 12 51  1  0
 13 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 17 56  1  0
 19 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  1
 23 64  1  1
 26 65  1  0
 27 66  1  6
 28 67  1  0
 29 68  1  1
 30 69  1  0
 31 70  1  6
 32 71  1  0
 33 72  1  0
 34 73  1  0
 36 74  1  0
 37 75  1  0
 38 76  1  0
 39 77  1  0
 40 78  1  0
M  CHG  1  18   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Tamoxifen N-glucuronide	ChEBI
Tamoxifen N-b-D-glucosiduronate	HMDB
Tamoxifen N-b-D-glucosiduronic acid	HMDB
Tamoxifen N-beta-D-glucosiduronate	HMDB
Tamoxifen N-β-D-glucosiduronate	HMDB
Tamoxifen N-β-D-glucosiduronic acid	HMDB

Chemical Formula

C₃₂H₃₈NO₇

Average Molecular Weight

548.6466

Monoisotopic Molecular Weight

548.264827575

IUPAC Name

(2R,3R,4S,5S,6S)-6-carboxy-N-(2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)-3,4,5-trihydroxy-N,N-dimethyloxan-2-aminium

Traditional Name

tamoxifen N-glucuronide

CAS Registry Number

Not Available

SMILES

CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCC[N+](C)(C)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C32H37NO7/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)39-20-19-33(2,3)31-29(36)27(34)28(35)30(40-31)32(37)38/h5-18,27-31,34-36H,4,19-20H2,1-3H3/p+1/b26-25-/t27-,28-,29+,30-,31+/m0/s1

InChI Key

UKFQQYJAYUAYES-DTMHFWPESA-O

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
1-n-glucuronide
N-glucuronide
Diphenylmethane
Glucuronic acid or derivatives
Glycosyl compound
N-glycosyl compound
Phenylpropane
Phenoxy compound
Phenol ether
Alkyl aryl ether
Beta-hydroxy acid
Monocyclic benzene moiety
Oxane
Benzenoid
Hydroxy acid
Pyran
Tetraalkylammonium salt
Hemiaminal
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Ether
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Polyol
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Organopnictogen compound
Organic salt
Carbonyl group
Alcohol
Organooxygen compound
Organonitrogen compound
Organic cation
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

beta-D-glucosiduronic acid (CHEBI:32663 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060616)

Organ

Kidney (HMDB: HMDB0060616)
Liver (HMDB: HMDB0060616)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060616)

Cellular substructure

Cytoplasm (HMDB: HMDB0060616)

Source

Endogenous

Endogenous (HMDB: HMDB0060616)

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	0.0029 g/L	ALOGPS
logP	2.46	ALOGPS
logP	0.095	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	3.18	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.45 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	171.87 m³·mol⁻¹	ChemAxon
Polarizability	59.48 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	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]+	227.635	31661259
DarkChem	[M-H]-	225.51	31661259
DeepCCS	[M+H]+	228.297	30932474
DeepCCS	[M-H]-	226.472	30932474
DeepCCS	[M-2H]-	260.231	30932474
DeepCCS	[M+Na]+	234.005	30932474
AllCCS	[M+H]+	234.7	32859911
AllCCS	[M+H-H2O]+	233.2	32859911
AllCCS	[M+NH4]+	236.0	32859911
AllCCS	[M+Na]+	236.4	32859911
AllCCS	[M-H]-	223.9	32859911
AllCCS	[M+Na-2H]-	225.9	32859911
AllCCS	[M+HCOO]-	228.2	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.	5.66 minutes	32390414
Predicted by Siyang on May 30, 2022	16.6144 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.92 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3023.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	241.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	234.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	204.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	204.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	741.5 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	750.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	139.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1425.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	684.0 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	1906.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	466.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	479.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	204.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	146.3 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	8.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tamoxifen-N-glucuronide	CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCC[N+](C)(C)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1)C1=CC=CC=C1	4855.2	Standard polar	33892256
Tamoxifen-N-glucuronide	CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCC[N+](C)(C)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1)C1=CC=CC=C1	3881.2	Standard non polar	33892256
Tamoxifen-N-glucuronide	CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCC[N+](C)(C)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1)C1=CC=CC=C1	4191.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tamoxifen-N-glucuronide,1TMS,isomer #1	CC/C(=C(\C1=CC=CC=C1)C1=CC=C(OCC[N+](C)(C)[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1)C1=CC=CC=C1	4349.9	Semi standard non polar	33892256
Tamoxifen-N-glucuronide,1TMS,isomer #2	CC/C(=C(\C1=CC=CC=C1)C1=CC=C(OCC[N+](C)(C)[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1)C1=CC=CC=C1	4313.0	Semi standard non polar	33892256
Tamoxifen-N-glucuronide,1TMS,isomer #3	CC/C(=C(\C1=CC=CC=C1)C1=CC=C(OCC[N+](C)(C)[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1)C1=CC=CC=C1	4363.4	Semi standard non polar	33892256
Tamoxifen-N-glucuronide,1TMS,isomer #4	CC/C(=C(\C1=CC=CC=C1)C1=CC=C(OCC[N+](C)(C)[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C1)C1=CC=CC=C1	4351.7	Semi standard non polar	33892256
Tamoxifen-N-glucuronide,2TMS,isomer #1	CC/C(=C(\C1=CC=CC=C1)C1=CC=C(OCC[N+](C)(C)[C@@H]2O[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	4302.4	Semi standard non polar	33892256
Tamoxifen-N-glucuronide,2TMS,isomer #2	CC/C(=C(\C1=CC=CC=C1)C1=CC=C(OCC[N+](C)(C)[C@@H]2O[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	4290.3	Semi standard non polar	33892256
Tamoxifen-N-glucuronide,2TMS,isomer #3	CC/C(=C(\C1=CC=CC=C1)C1=CC=C(OCC[N+](C)(C)[C@@H]2O[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	4291.3	Semi standard non polar	33892256
Tamoxifen-N-glucuronide,2TMS,isomer #4	CC/C(=C(\C1=CC=CC=C1)C1=CC=C(OCC[N+](C)(C)[C@@H]2O[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	4267.9	Semi standard non polar	33892256
Tamoxifen-N-glucuronide,2TMS,isomer #5	CC/C(=C(\C1=CC=CC=C1)C1=CC=C(OCC[N+](C)(C)[C@@H]2O[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	4281.0	Semi standard non polar	33892256
Tamoxifen-N-glucuronide,2TMS,isomer #6	CC/C(=C(\C1=CC=CC=C1)C1=CC=C(OCC[N+](C)(C)[C@@H]2O[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	4300.0	Semi standard non polar	33892256
Tamoxifen-N-glucuronide,3TMS,isomer #1	CC/C(=C(\C1=CC=CC=C1)C1=CC=C(OCC[N+](C)(C)[C@@H]2O[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	4273.5	Semi standard non polar	33892256
Tamoxifen-N-glucuronide,3TMS,isomer #2	CC/C(=C(\C1=CC=CC=C1)C1=CC=C(OCC[N+](C)(C)[C@@H]2O[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	4270.9	Semi standard non polar	33892256
Tamoxifen-N-glucuronide,3TMS,isomer #3	CC/C(=C(\C1=CC=CC=C1)C1=CC=C(OCC[N+](C)(C)[C@@H]2O[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	4286.6	Semi standard non polar	33892256
Tamoxifen-N-glucuronide,3TMS,isomer #4	CC/C(=C(\C1=CC=CC=C1)C1=CC=C(OCC[N+](C)(C)[C@@H]2O[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	4258.1	Semi standard non polar	33892256
Tamoxifen-N-glucuronide,4TMS,isomer #1	CC/C(=C(\C1=CC=CC=C1)C1=CC=C(OCC[N+](C)(C)[C@@H]2O[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	4255.9	Semi standard non polar	33892256
Tamoxifen-N-glucuronide,1TBDMS,isomer #1	CC/C(=C(\C1=CC=CC=C1)C1=CC=C(OCC[N+](C)(C)[C@@H]2O[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	4510.5	Semi standard non polar	33892256
Tamoxifen-N-glucuronide,1TBDMS,isomer #2	CC/C(=C(\C1=CC=CC=C1)C1=CC=C(OCC[N+](C)(C)[C@@H]2O[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	4500.4	Semi standard non polar	33892256
Tamoxifen-N-glucuronide,1TBDMS,isomer #3	CC/C(=C(\C1=CC=CC=C1)C1=CC=C(OCC[N+](C)(C)[C@@H]2O[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	4544.9	Semi standard non polar	33892256
Tamoxifen-N-glucuronide,1TBDMS,isomer #4	CC/C(=C(\C1=CC=CC=C1)C1=CC=C(OCC[N+](C)(C)[C@@H]2O[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	4555.5	Semi standard non polar	33892256
Tamoxifen-N-glucuronide,2TBDMS,isomer #1	CC/C(=C(\C1=CC=CC=C1)C1=CC=C(OCC[N+](C)(C)[C@@H]2O[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	4641.6	Semi standard non polar	33892256
Tamoxifen-N-glucuronide,2TBDMS,isomer #2	CC/C(=C(\C1=CC=CC=C1)C1=CC=C(OCC[N+](C)(C)[C@@H]2O[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	4609.8	Semi standard non polar	33892256
Tamoxifen-N-glucuronide,2TBDMS,isomer #3	CC/C(=C(\C1=CC=CC=C1)C1=CC=C(OCC[N+](C)(C)[C@@H]2O[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	4610.8	Semi standard non polar	33892256
Tamoxifen-N-glucuronide,2TBDMS,isomer #4	CC/C(=C(\C1=CC=CC=C1)C1=CC=C(OCC[N+](C)(C)[C@@H]2O[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	4630.2	Semi standard non polar	33892256
Tamoxifen-N-glucuronide,2TBDMS,isomer #5	CC/C(=C(\C1=CC=CC=C1)C1=CC=C(OCC[N+](C)(C)[C@@H]2O[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	4598.1	Semi standard non polar	33892256
Tamoxifen-N-glucuronide,2TBDMS,isomer #6	CC/C(=C(\C1=CC=CC=C1)C1=CC=C(OCC[N+](C)(C)[C@@H]2O[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	4651.9	Semi standard non polar	33892256
Tamoxifen-N-glucuronide,3TBDMS,isomer #1	CC/C(=C(\C1=CC=CC=C1)C1=CC=C(OCC[N+](C)(C)[C@@H]2O[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	4751.8	Semi standard non polar	33892256
Tamoxifen-N-glucuronide,3TBDMS,isomer #2	CC/C(=C(\C1=CC=CC=C1)C1=CC=C(OCC[N+](C)(C)[C@@H]2O[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	4760.6	Semi standard non polar	33892256
Tamoxifen-N-glucuronide,3TBDMS,isomer #3	CC/C(=C(\C1=CC=CC=C1)C1=CC=C(OCC[N+](C)(C)[C@@H]2O[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	4750.0	Semi standard non polar	33892256
Tamoxifen-N-glucuronide,3TBDMS,isomer #4	CC/C(=C(\C1=CC=CC=C1)C1=CC=C(OCC[N+](C)(C)[C@@H]2O[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	4747.4	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 - Tamoxifen-N-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-01q9-6508930000-8be611bef8cb9e527570	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tamoxifen-N-glucuronide GC-MS (2 TMS) - 70eV, Positive	splash10-003r-8826449000-396e4e676fdddcba09b2	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tamoxifen-N-glucuronide GC-MS ("Tamoxifen-N-glucuronide,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tamoxifen-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 - Tamoxifen-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 - Tamoxifen-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 - Tamoxifen-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 - Tamoxifen-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 - Tamoxifen-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 - Tamoxifen-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 - Tamoxifen-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 - Tamoxifen-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 - Tamoxifen-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 - Tamoxifen-N-glucuronide GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tamoxifen-N-glucuronide GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tamoxifen-N-glucuronide GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tamoxifen-N-glucuronide GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tamoxifen-N-glucuronide GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tamoxifen-N-glucuronide GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tamoxifen-N-glucuronide GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tamoxifen-N-glucuronide GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tamoxifen-N-glucuronide GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tamoxifen-N-glucuronide GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tamoxifen-N-glucuronide GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tamoxifen-N-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 - Tamoxifen-N-glucuronide 10V, Positive-QTOF	splash10-00dj-0129280000-338e28f8f1a53d669b09	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tamoxifen-N-glucuronide 20V, Positive-QTOF	splash10-00di-4259000000-d82cc4aa588b1dccc751	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tamoxifen-N-glucuronide 40V, Positive-QTOF	splash10-00di-4197000000-ef20e2b76844c56d747b	2017-10-06	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

5460873

PDB ID

Not Available

ChEBI ID

32663

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 Tamoxifen-N-glucuronide (HMDB0060616)

MOL for HMDB0060616 (Tamoxifen-N-glucuronide)

3D MOL for HMDB0060616 (Tamoxifen-N-glucuronide)

3D SDF for HMDB0060616 (Tamoxifen-N-glucuronide)

3D-SDF for HMDB0060616 (Tamoxifen-N-glucuronide)

PDB for HMDB0060616 (Tamoxifen-N-glucuronide)

3D PDB for HMDB0060616 (Tamoxifen-N-glucuronide)

SMILES for HMDB0060616 (Tamoxifen-N-glucuronide)

INCHI for HMDB0060616 (Tamoxifen-N-glucuronide)

Structure for HMDB0060616 (Tamoxifen-N-glucuronide)

3D Structure for HMDB0060616 (Tamoxifen-N-glucuronide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra