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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-04 19:00:48 UTC

Update Date

2021-09-14 15:42:35 UTC

HMDB ID

HMDB0060808

Secondary Accession Numbers

HMDB60808

Metabolite Identification

Common Name

Alpha-Hydroxy-tamoxifen-O-glucuronide

Description

Alpha-Hydroxy-tamoxifen-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. (Wikipedia)

Structure

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


  Mrv0541 07041312002D          

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M  END

HMDB0060808
     RDKit          3D
Alpha-Hydroxy-tamoxifen-O-glucuronide
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M  END


  Mrv0541 07041312002D          

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    7.8592    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 16 14  1  0  0  0  0
 17 15  2  0  0  0  0
 19 18  1  0  0  0  0
 21 10  2  0  0  0  0
 21 11  1  0  0  0  0
 22 12  2  0  0  0  0
 22 13  1  0  0  0  0
 23 14  2  0  0  0  0
 23 15  1  0  0  0  0
 24 16  2  0  0  0  0
 24 17  1  0  0  0  0
 25  3  1  0  0  0  0
 25 21  1  0  0  0  0
 26 22  1  0  0  0  0
 26 23  1  0  0  0  0
 26 25  2  0  0  0  0
 28 27  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 30 31  1  6  0  0  0
 32 29  1  0  0  0  0
 33  2  1  0  0  0  0
 33 18  1  0  0  0  0
 33 20  1  0  0  0  0
 27 34  1  6  0  0  0
 28 35  1  1  0  0  0
 29 36  1  1  0  0  0
 37 31  2  0  0  0  0
 38 31  1  0  0  0  0
 39 19  1  0  0  0  0
 39 24  1  0  0  0  0
 40 20  1  0  0  0  0
 32 40  1  6  0  0  0
 41 30  1  0  0  0  0
 41 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060808

> <DATABASE_NAME>
hmdb

> <SMILES>
CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)CO[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/C32H37NO8/c1-3-25(21-10-6-4-7-11-21)26(22-12-8-5-9-13-22)23-14-16-24(17-15-23)39-19-18-33(2)20-40-32-29(36)27(34)28(35)30(41-32)31(37)38/h4-17,27-30,32,34-36H,3,18-20H2,1-2H3,(H,37,38)/b26-25-/t27-,28-,29+,30-,32+/m0/s1

> <INCHI_KEY>
WEHJOAAYUBXOCR-RVJUPFJYSA-N

> <FORMULA>
C32H37NO8

> <MOLECULAR_WEIGHT>
563.6381

> <EXACT_MASS>
563.251917165

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
61.17117961591396

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-{[(2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)(methyl)amino]methoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
4.04

> <JCHEM_LOGP>
1.799136703624343

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.225821183893473

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.218198556477408

> <JCHEM_PKA_STRONGEST_BASIC>
6.38296293441467

> <JCHEM_POLAR_SURFACE_AREA>
128.92000000000002

> <JCHEM_REFRACTIVITY>
161.81330000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-6-{[(2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)(methyl)amino]methoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060808
     RDKit          3D
Alpha-Hydroxy-tamoxifen-O-glucuronide
 78 81  0  0  0  0  0  0  0  0999 V2000
   -7.7086   -2.3059   -0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4691   -0.7941   -0.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0398   -0.5924   -0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1700   -0.0846   -0.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6098    0.2589   -2.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0475   -0.2617   -3.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4683    0.1371   -4.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4635    1.0657   -4.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0461    1.6038   -3.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6232    1.2045   -2.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8277    0.1664   -0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7383    0.9114    0.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5142    1.1456    1.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3612    0.6613    0.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1643    0.9295    1.4017 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0944    0.4722    0.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1534    0.9380    1.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5036    0.4988    1.4505 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3318    1.0187    2.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9277    1.0565    0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9949    0.5258   -0.4172 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2236    0.5697    0.1068 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1455    1.1310   -0.8163 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4201    1.0303   -0.2639 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3540    1.9378   -0.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000    2.6417   -1.9528 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6740    2.0002   -0.5705 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9172   -0.3849   -0.5348 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7553   -0.8463    0.4556 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7263   -1.3367   -0.6048 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2265   -1.4378   -1.8794 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6501   -0.8871    0.3889 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1998   -1.0203    1.6530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4646   -0.0695   -0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6907   -0.3030   -0.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6389   -0.9759    1.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5273   -1.6959    1.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2134   -2.0083    2.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0325   -1.5908    3.9733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1555   -0.8675    3.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4686   -0.5568    2.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7520   -2.5326    0.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8494   -2.8416   -0.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6042   -2.6377   -0.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6192   -0.6915   -1.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1787   -0.2182    0.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2728   -1.0120   -3.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0158   -0.2780   -5.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8092    1.3927   -5.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8434    2.3455   -3.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0787    1.6284   -1.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6313    1.2943    1.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4854    1.7217    2.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1848    0.7390   -0.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0452   -0.6464    0.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9885    0.4430    2.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2008    2.0084    2.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0891    0.2758    2.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7010    1.1617    3.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7163    2.0240    2.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0440    1.1681   -0.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2072    2.1616    0.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3405    1.1027    1.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4808    1.2604    0.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0145    2.8023   -0.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4535   -0.4528   -1.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4766   -0.5193    1.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0512   -2.3370   -0.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582   -1.8682   -1.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8176   -1.5848    0.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5701   -1.5254    2.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5323   -0.4502   -0.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6988   -0.8790   -1.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8944   -2.0417    0.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3272   -2.5739    3.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8251   -1.8091    5.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8138   -0.5296    4.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3632    0.0140    2.1393 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
 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
 14 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
 10  5  1  0
 35 11  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
  8 49  1  0
  9 50  1  0
 10 51  1  0
 12 52  1  0
 13 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 19 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 22 63  1  1
 24 64  1  1
 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

HEADER    PROTEIN                                 04-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-13         0                                  
HETATM    1  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335  10.780   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.337   9.240   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.337  10.780   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.003  13.090   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       6.668   8.470   0.000  0.00  0.00           N+0
HETATM   34  O   UNK     0      14.671   8.470   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      14.671  11.550   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      10.669  13.860   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      13.337  13.860   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       2.667   9.240   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       9.336   8.470   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      10.669  10.780   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   33                                                            
CONECT    3    1   25                                                       
CONECT    4    6    7                                                       
CONECT    5    8    9                                                       
CONECT    6    4   10                                                       
CONECT    7    4   11                                                       
CONECT    8    5   12                                                       
CONECT    9    5   13                                                       
CONECT   10    6   21                                                       
CONECT   11    7   21                                                       
CONECT   12    8   22                                                       
CONECT   13    9   22                                                       
CONECT   14   16   23                                                       
CONECT   15   17   23                                                       
CONECT   16   14   24                                                       
CONECT   17   15   24                                                       
CONECT   18   19   33                                                       
CONECT   19   18   39                                                       
CONECT   20   33   40                                                       
CONECT   21   10   11   25                                                  
CONECT   22   12   13   26                                                  
CONECT   23   14   15   26                                                  
CONECT   24   16   17   39                                                  
CONECT   25    3   21   26                                                  
CONECT   26   22   23   25                                                  
CONECT   27   28   29   34                                                  
CONECT   28   27   30   35                                                  
CONECT   29   27   32   36                                                  
CONECT   30   28   31   41                                                  
CONECT   31   30   37   38                                                  
CONECT   32   29   40   41                                                  
CONECT   33    2   18   20                                                  
CONECT   34   27                                                            
CONECT   35   28                                                            
CONECT   36   29                                                            
CONECT   37   31                                                            
CONECT   38   31                                                            
CONECT   39   19   24                                                       
CONECT   40   20   32                                                       
CONECT   41   30   32                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END

COMPND    HMDB0060808
HETATM    1  C1  UNL     1      -7.709  -2.306  -0.216  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.469  -0.794  -0.469  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.040  -0.592  -0.046  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.170  -0.085  -0.944  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.610   0.259  -2.277  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.048  -0.262  -3.402  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.468   0.137  -4.684  1.00  0.00           C  
HETATM    8  C8  UNL     1      -6.464   1.066  -4.849  1.00  0.00           C  
HETATM    9  C9  UNL     1      -7.046   1.604  -3.722  1.00  0.00           C  
HETATM   10  C10 UNL     1      -6.623   1.204  -2.495  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.828   0.166  -0.410  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.738   0.911   0.785  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.514   1.146   1.355  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.361   0.661   0.776  1.00  0.00           C  
HETATM   15  O1  UNL     1      -0.164   0.930   1.402  1.00  0.00           O  
HETATM   16  C15 UNL     1       1.094   0.472   0.915  1.00  0.00           C  
HETATM   17  C16 UNL     1       2.153   0.938   1.845  1.00  0.00           C  
HETATM   18  N1  UNL     1       3.504   0.499   1.451  1.00  0.00           N  
HETATM   19  C17 UNL     1       4.332   1.019   2.547  1.00  0.00           C  
HETATM   20  C18 UNL     1       3.928   1.056   0.203  1.00  0.00           C  
HETATM   21  O2  UNL     1       4.995   0.526  -0.417  1.00  0.00           O  
HETATM   22  C19 UNL     1       6.224   0.570   0.107  1.00  0.00           C  
HETATM   23  O3  UNL     1       7.146   1.131  -0.816  1.00  0.00           O  
HETATM   24  C20 UNL     1       8.420   1.030  -0.264  1.00  0.00           C  
HETATM   25  C21 UNL     1       9.354   1.938  -0.988  1.00  0.00           C  
HETATM   26  O4  UNL     1       9.000   2.642  -1.953  1.00  0.00           O  
HETATM   27  O5  UNL     1      10.674   2.000  -0.571  1.00  0.00           O  
HETATM   28  C22 UNL     1       8.917  -0.385  -0.535  1.00  0.00           C  
HETATM   29  O6  UNL     1       9.755  -0.846   0.456  1.00  0.00           O  
HETATM   30  C23 UNL     1       7.726  -1.337  -0.605  1.00  0.00           C  
HETATM   31  O7  UNL     1       7.227  -1.438  -1.879  1.00  0.00           O  
HETATM   32  C24 UNL     1       6.650  -0.887   0.389  1.00  0.00           C  
HETATM   33  O8  UNL     1       7.200  -1.020   1.653  1.00  0.00           O  
HETATM   34  C25 UNL     1      -1.465  -0.070  -0.402  1.00  0.00           C  
HETATM   35  C26 UNL     1      -2.691  -0.303  -0.971  1.00  0.00           C  
HETATM   36  C27 UNL     1      -5.639  -0.976   1.281  1.00  0.00           C  
HETATM   37  C28 UNL     1      -4.527  -1.696   1.626  1.00  0.00           C  
HETATM   38  C29 UNL     1      -4.213  -2.008   2.955  1.00  0.00           C  
HETATM   39  C30 UNL     1      -5.033  -1.591   3.973  1.00  0.00           C  
HETATM   40  C31 UNL     1      -6.155  -0.868   3.652  1.00  0.00           C  
HETATM   41  C32 UNL     1      -6.469  -0.557   2.337  1.00  0.00           C  
HETATM   42  H1  UNL     1      -7.752  -2.533   0.857  1.00  0.00           H  
HETATM   43  H2  UNL     1      -6.849  -2.842  -0.681  1.00  0.00           H  
HETATM   44  H3  UNL     1      -8.604  -2.638  -0.777  1.00  0.00           H  
HETATM   45  H4  UNL     1      -7.619  -0.692  -1.544  1.00  0.00           H  
HETATM   46  H5  UNL     1      -8.179  -0.218   0.132  1.00  0.00           H  
HETATM   47  H6  UNL     1      -4.273  -1.012  -3.429  1.00  0.00           H  
HETATM   48  H7  UNL     1      -5.016  -0.278  -5.578  1.00  0.00           H  
HETATM   49  H8  UNL     1      -6.809   1.393  -5.831  1.00  0.00           H  
HETATM   50  H9  UNL     1      -7.843   2.345  -3.769  1.00  0.00           H  
HETATM   51  H10 UNL     1      -7.079   1.628  -1.607  1.00  0.00           H  
HETATM   52  H11 UNL     1      -4.631   1.294   1.228  1.00  0.00           H  
HETATM   53  H12 UNL     1      -2.485   1.722   2.270  1.00  0.00           H  
HETATM   54  H13 UNL     1       1.185   0.739  -0.131  1.00  0.00           H  
HETATM   55  H14 UNL     1       1.045  -0.646   0.992  1.00  0.00           H  
HETATM   56  H15 UNL     1       1.988   0.443   2.835  1.00  0.00           H  
HETATM   57  H16 UNL     1       2.201   2.008   2.040  1.00  0.00           H  
HETATM   58  H17 UNL     1       5.089   0.276   2.773  1.00  0.00           H  
HETATM   59  H18 UNL     1       3.701   1.162   3.485  1.00  0.00           H  
HETATM   60  H19 UNL     1       4.716   2.024   2.343  1.00  0.00           H  
HETATM   61  H20 UNL     1       3.044   1.168  -0.488  1.00  0.00           H  
HETATM   62  H21 UNL     1       4.207   2.162   0.401  1.00  0.00           H  
HETATM   63  H22 UNL     1       6.341   1.103   1.057  1.00  0.00           H  
HETATM   64  H23 UNL     1       8.481   1.260   0.803  1.00  0.00           H  
HETATM   65  H24 UNL     1      11.014   2.802  -0.025  1.00  0.00           H  
HETATM   66  H25 UNL     1       9.454  -0.453  -1.503  1.00  0.00           H  
HETATM   67  H26 UNL     1       9.477  -0.519   1.350  1.00  0.00           H  
HETATM   68  H27 UNL     1       8.051  -2.337  -0.246  1.00  0.00           H  
HETATM   69  H28 UNL     1       6.358  -1.868  -1.906  1.00  0.00           H  
HETATM   70  H29 UNL     1       5.818  -1.585   0.273  1.00  0.00           H  
HETATM   71  H30 UNL     1       6.570  -1.525   2.212  1.00  0.00           H  
HETATM   72  H31 UNL     1      -0.532  -0.450  -0.853  1.00  0.00           H  
HETATM   73  H32 UNL     1      -2.699  -0.879  -1.868  1.00  0.00           H  
HETATM   74  H33 UNL     1      -3.894  -2.042   0.823  1.00  0.00           H  
HETATM   75  H34 UNL     1      -3.327  -2.574   3.148  1.00  0.00           H  
HETATM   76  H35 UNL     1      -4.825  -1.809   5.018  1.00  0.00           H  
HETATM   77  H36 UNL     1      -6.814  -0.530   4.450  1.00  0.00           H  
HETATM   78  H37 UNL     1      -7.363   0.014   2.139  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3   45   46
CONECT    3    4    4   36
CONECT    4    5   11
CONECT    5    6    6   10
CONECT    6    7   47
CONECT    7    8    8   48
CONECT    8    9   49
CONECT    9   10   10   50
CONECT   10   51
CONECT   11   12   12   35
CONECT   12   13   52
CONECT   13   14   14   53
CONECT   14   15   34
CONECT   15   16
CONECT   16   17   54   55
CONECT   17   18   56   57
CONECT   18   19   20
CONECT   19   58   59   60
CONECT   20   21   61   62
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

HMDB0060808
     RDKit          3D
Alpha-Hydroxy-tamoxifen-O-glucuronide
 78 81  0  0  0  0  0  0  0  0999 V2000
   -7.7086   -2.3059   -0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4691   -0.7941   -0.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0398   -0.5924   -0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1700   -0.0846   -0.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6098    0.2589   -2.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0475   -0.2617   -3.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4683    0.1371   -4.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4635    1.0657   -4.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0461    1.6038   -3.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6232    1.2045   -2.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8277    0.1664   -0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7383    0.9114    0.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5142    1.1456    1.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3612    0.6613    0.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1643    0.9295    1.4017 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0944    0.4722    0.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1534    0.9380    1.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5036    0.4988    1.4505 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3318    1.0187    2.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9277    1.0565    0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9949    0.5258   -0.4172 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2236    0.5697    0.1068 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1455    1.1310   -0.8163 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4201    1.0303   -0.2639 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3540    1.9378   -0.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000    2.6417   -1.9528 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6740    2.0002   -0.5705 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9172   -0.3849   -0.5348 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7553   -0.8463    0.4556 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7263   -1.3367   -0.6048 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2265   -1.4378   -1.8794 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6501   -0.8871    0.3889 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1998   -1.0203    1.6530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4646   -0.0695   -0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6907   -0.3030   -0.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6389   -0.9759    1.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5273   -1.6959    1.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2134   -2.0083    2.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0325   -1.5908    3.9733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1555   -0.8675    3.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4686   -0.5568    2.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7520   -2.5326    0.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8494   -2.8416   -0.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6042   -2.6377   -0.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6192   -0.6915   -1.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1787   -0.2182    0.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2728   -1.0120   -3.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0158   -0.2780   -5.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8092    1.3927   -5.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8434    2.3455   -3.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0787    1.6284   -1.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6313    1.2943    1.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4854    1.7217    2.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1848    0.7390   -0.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0452   -0.6464    0.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9885    0.4430    2.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2008    2.0084    2.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0891    0.2758    2.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7010    1.1617    3.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7163    2.0240    2.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0440    1.1681   -0.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2072    2.1616    0.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3405    1.1027    1.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4808    1.2604    0.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0145    2.8023   -0.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4535   -0.4528   -1.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4766   -0.5193    1.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0512   -2.3370   -0.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582   -1.8682   -1.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8176   -1.5848    0.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5701   -1.5254    2.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5323   -0.4502   -0.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6988   -0.8790   -1.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8944   -2.0417    0.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3272   -2.5739    3.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8251   -1.8091    5.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8138   -0.5296    4.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3632    0.0140    2.1393 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
 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
 14 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
 10  5  1  0
 35 11  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
  8 49  1  0
  9 50  1  0
 10 51  1  0
 12 52  1  0
 13 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 19 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 22 63  1  1
 24 64  1  1
 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

Value	Source
a-Hydroxy-tamoxifen-O-glucuronide	Generator
Α-hydroxy-tamoxifen-O-glucuronide	Generator

Chemical Formula

C₃₂H₃₇NO₈

Average Molecular Weight

563.6381

Monoisotopic Molecular Weight

563.251917165

IUPAC Name

(2S,3S,4S,5R,6S)-6-{[(2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)(methyl)amino]methoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6S)-6-{[(2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)(methyl)amino]methoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)CO[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/C32H37NO8/c1-3-25(21-10-6-4-7-11-21)26(22-12-8-5-9-13-22)23-14-16-24(17-15-23)39-19-18-33(2)20-40-32-29(36)27(34)28(35)30(41-32)31(37)38/h4-17,27-30,32,34-36H,3,18-20H2,1-2H3,(H,37,38)/b26-25-/t27-,28-,29+,30-,32+/m0/s1

InChI Key

WEHJOAAYUBXOCR-RVJUPFJYSA-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
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
Benzenoid
Hydroxy acid
Monosaccharide
Oxane
Pyran
Secondary alcohol
Hemiaminal
Polyol
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Acetal
Ether
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Alcohol
Carbonyl group
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Organopnictogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Kidney (HMDB: HMDB0060808)
Liver (HMDB: HMDB0060808)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060808)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060808)

Cellular substructure

Cytoplasm (HMDB: HMDB0060808)

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	0.018 g/L	ALOGPS
logP	4.04	ALOGPS
logP	1.8	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	3.22	ChemAxon
pKa (Strongest Basic)	6.38	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	128.92 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	161.81 m³·mol⁻¹	ChemAxon
Polarizability	61.17 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]+	231.036	31661259
DarkChem	[M-H]-	229.448	31661259
DeepCCS	[M+H]+	228.708	30932474
DeepCCS	[M-H]-	226.883	30932474
DeepCCS	[M-2H]-	260.362	30932474
DeepCCS	[M+Na]+	234.314	30932474
AllCCS	[M+H]+	237.8	32859911
AllCCS	[M+H-H2O]+	236.3	32859911
AllCCS	[M+NH4]+	239.1	32859911
AllCCS	[M+Na]+	239.5	32859911
AllCCS	[M-H]-	225.7	32859911
AllCCS	[M+Na-2H]-	227.9	32859911
AllCCS	[M+HCOO]-	230.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Alpha-Hydroxy-tamoxifen-O-glucuronide	CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)CO[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1)C1=CC=CC=C1	5048.1	Standard polar	33892256
Alpha-Hydroxy-tamoxifen-O-glucuronide	CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)CO[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1)C1=CC=CC=C1	4326.6	Standard non polar	33892256
Alpha-Hydroxy-tamoxifen-O-glucuronide	CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)CO[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1)C1=CC=CC=C1	4309.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Alpha-Hydroxy-tamoxifen-O-glucuronide,1TMS,isomer #1	CC/C(=C(\C1=CC=CC=C1)C1=CC=C(OCCN(C)CO[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	4466.8	Semi standard non polar	33892256
Alpha-Hydroxy-tamoxifen-O-glucuronide,1TMS,isomer #2	CC/C(=C(\C1=CC=CC=C1)C1=CC=C(OCCN(C)CO[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	4438.6	Semi standard non polar	33892256
Alpha-Hydroxy-tamoxifen-O-glucuronide,1TMS,isomer #3	CC/C(=C(\C1=CC=CC=C1)C1=CC=C(OCCN(C)CO[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	4461.4	Semi standard non polar	33892256
Alpha-Hydroxy-tamoxifen-O-glucuronide,1TMS,isomer #4	CC/C(=C(\C1=CC=CC=C1)C1=CC=C(OCCN(C)CO[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	4425.7	Semi standard non polar	33892256
Alpha-Hydroxy-tamoxifen-O-glucuronide,2TMS,isomer #1	CC/C(=C(\C1=CC=CC=C1)C1=CC=C(OCCN(C)CO[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	4400.3	Semi standard non polar	33892256
Alpha-Hydroxy-tamoxifen-O-glucuronide,2TMS,isomer #2	CC/C(=C(\C1=CC=CC=C1)C1=CC=C(OCCN(C)CO[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	4406.6	Semi standard non polar	33892256
Alpha-Hydroxy-tamoxifen-O-glucuronide,2TMS,isomer #3	CC/C(=C(\C1=CC=CC=C1)C1=CC=C(OCCN(C)CO[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	4411.6	Semi standard non polar	33892256
Alpha-Hydroxy-tamoxifen-O-glucuronide,2TMS,isomer #4	CC/C(=C(\C1=CC=CC=C1)C1=CC=C(OCCN(C)CO[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	4362.9	Semi standard non polar	33892256
Alpha-Hydroxy-tamoxifen-O-glucuronide,2TMS,isomer #5	CC/C(=C(\C1=CC=CC=C1)C1=CC=C(OCCN(C)CO[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	4393.7	Semi standard non polar	33892256
Alpha-Hydroxy-tamoxifen-O-glucuronide,2TMS,isomer #6	CC/C(=C(\C1=CC=CC=C1)C1=CC=C(OCCN(C)CO[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	4386.0	Semi standard non polar	33892256
Alpha-Hydroxy-tamoxifen-O-glucuronide,3TMS,isomer #1	CC/C(=C(\C1=CC=CC=C1)C1=CC=C(OCCN(C)CO[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	4347.6	Semi standard non polar	33892256
Alpha-Hydroxy-tamoxifen-O-glucuronide,3TMS,isomer #2	CC/C(=C(\C1=CC=CC=C1)C1=CC=C(OCCN(C)CO[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	4367.3	Semi standard non polar	33892256
Alpha-Hydroxy-tamoxifen-O-glucuronide,3TMS,isomer #3	CC/C(=C(\C1=CC=CC=C1)C1=CC=C(OCCN(C)CO[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	4386.0	Semi standard non polar	33892256
Alpha-Hydroxy-tamoxifen-O-glucuronide,3TMS,isomer #4	CC/C(=C(\C1=CC=CC=C1)C1=CC=C(OCCN(C)CO[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	4341.5	Semi standard non polar	33892256
Alpha-Hydroxy-tamoxifen-O-glucuronide,4TMS,isomer #1	CC/C(=C(\C1=CC=CC=C1)C1=CC=C(OCCN(C)CO[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	4320.6	Semi standard non polar	33892256
Alpha-Hydroxy-tamoxifen-O-glucuronide,1TBDMS,isomer #1	CC/C(=C(\C1=CC=CC=C1)C1=CC=C(OCCN(C)CO[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	4644.6	Semi standard non polar	33892256
Alpha-Hydroxy-tamoxifen-O-glucuronide,1TBDMS,isomer #2	CC/C(=C(\C1=CC=CC=C1)C1=CC=C(OCCN(C)CO[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	4629.4	Semi standard non polar	33892256
Alpha-Hydroxy-tamoxifen-O-glucuronide,1TBDMS,isomer #3	CC/C(=C(\C1=CC=CC=C1)C1=CC=C(OCCN(C)CO[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	4645.4	Semi standard non polar	33892256
Alpha-Hydroxy-tamoxifen-O-glucuronide,1TBDMS,isomer #4	CC/C(=C(\C1=CC=CC=C1)C1=CC=C(OCCN(C)CO[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	4641.7	Semi standard non polar	33892256
Alpha-Hydroxy-tamoxifen-O-glucuronide,2TBDMS,isomer #1	CC/C(=C(\C1=CC=CC=C1)C1=CC=C(OCCN(C)CO[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	4747.7	Semi standard non polar	33892256
Alpha-Hydroxy-tamoxifen-O-glucuronide,2TBDMS,isomer #2	CC/C(=C(\C1=CC=CC=C1)C1=CC=C(OCCN(C)CO[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	4740.1	Semi standard non polar	33892256
Alpha-Hydroxy-tamoxifen-O-glucuronide,2TBDMS,isomer #3	CC/C(=C(\C1=CC=CC=C1)C1=CC=C(OCCN(C)CO[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	4739.3	Semi standard non polar	33892256
Alpha-Hydroxy-tamoxifen-O-glucuronide,2TBDMS,isomer #4	CC/C(=C(\C1=CC=CC=C1)C1=CC=C(OCCN(C)CO[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	4720.6	Semi standard non polar	33892256
Alpha-Hydroxy-tamoxifen-O-glucuronide,2TBDMS,isomer #5	CC/C(=C(\C1=CC=CC=C1)C1=CC=C(OCCN(C)CO[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	4735.4	Semi standard non polar	33892256
Alpha-Hydroxy-tamoxifen-O-glucuronide,2TBDMS,isomer #6	CC/C(=C(\C1=CC=CC=C1)C1=CC=C(OCCN(C)CO[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	4755.3	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 - Alpha-Hydroxy-tamoxifen-O-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0aba-9314230000-3b0bf901162c03a1dd26	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alpha-Hydroxy-tamoxifen-O-glucuronide GC-MS (1 TMS) - 70eV, Positive	splash10-0ab9-9425105000-de068111fe0e93ca012d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alpha-Hydroxy-tamoxifen-O-glucuronide GC-MS ("Alpha-Hydroxy-tamoxifen-O-glucuronide,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alpha-Hydroxy-tamoxifen-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 - Alpha-Hydroxy-tamoxifen-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 - Alpha-Hydroxy-tamoxifen-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 - Alpha-Hydroxy-tamoxifen-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 - Alpha-Hydroxy-tamoxifen-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 - Alpha-Hydroxy-tamoxifen-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 - Alpha-Hydroxy-tamoxifen-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 - Alpha-Hydroxy-tamoxifen-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 - Alpha-Hydroxy-tamoxifen-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 - Alpha-Hydroxy-tamoxifen-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 - Alpha-Hydroxy-tamoxifen-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 - Alpha-Hydroxy-tamoxifen-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 - Alpha-Hydroxy-tamoxifen-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 - Alpha-Hydroxy-tamoxifen-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 - Alpha-Hydroxy-tamoxifen-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 - Alpha-Hydroxy-tamoxifen-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 - Alpha-Hydroxy-tamoxifen-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 - Alpha-Hydroxy-tamoxifen-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 - Alpha-Hydroxy-tamoxifen-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 - Alpha-Hydroxy-tamoxifen-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 - Alpha-Hydroxy-tamoxifen-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 - Alpha-Hydroxy-tamoxifen-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 - Alpha-Hydroxy-tamoxifen-O-glucuronide 10V, Positive-QTOF	splash10-06rb-0228190000-ad93e0be10a4543f4b34	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alpha-Hydroxy-tamoxifen-O-glucuronide 20V, Positive-QTOF	splash10-0abi-3129000000-66973fd8f2db0c9caded	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alpha-Hydroxy-tamoxifen-O-glucuronide 40V, Positive-QTOF	splash10-0a59-8298000000-12d6372a632284dd6a3c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alpha-Hydroxy-tamoxifen-O-glucuronide 10V, Negative-QTOF	splash10-03xr-2232090000-20bc4fb5d943926b1bef	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alpha-Hydroxy-tamoxifen-O-glucuronide 20V, Negative-QTOF	splash10-0002-4493050000-4d60b55e37cbfb833ca6	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alpha-Hydroxy-tamoxifen-O-glucuronide 40V, Negative-QTOF	splash10-06re-9543000000-35f47eaea0ed8a225523	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alpha-Hydroxy-tamoxifen-O-glucuronide 10V, Positive-QTOF	splash10-03k9-0008090000-8233b1499b2d5ddca63f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alpha-Hydroxy-tamoxifen-O-glucuronide 20V, Positive-QTOF	splash10-00di-1119010000-086b2cadbe2444dc8f70	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alpha-Hydroxy-tamoxifen-O-glucuronide 40V, Positive-QTOF	splash10-0fk9-9641100000-1a7db365043b664f540d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alpha-Hydroxy-tamoxifen-O-glucuronide 10V, Negative-QTOF	splash10-03di-0001090000-59c211e3d6ff4e8902f0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alpha-Hydroxy-tamoxifen-O-glucuronide 20V, Negative-QTOF	splash10-0c0a-4936250000-75b66fa5fffe3e4dafca	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alpha-Hydroxy-tamoxifen-O-glucuronide 40V, Negative-QTOF	splash10-0002-3193000000-66b45564aee8df59a43f	2021-10-12	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

131769958

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 Alpha-Hydroxy-tamoxifen-O-glucuronide (HMDB0060808)

MOL for HMDB0060808 (Alpha-Hydroxy-tamoxifen-O-glucuronide)

3D MOL for HMDB0060808 (Alpha-Hydroxy-tamoxifen-O-glucuronide)

3D SDF for HMDB0060808 (Alpha-Hydroxy-tamoxifen-O-glucuronide)

3D-SDF for HMDB0060808 (Alpha-Hydroxy-tamoxifen-O-glucuronide)

PDB for HMDB0060808 (Alpha-Hydroxy-tamoxifen-O-glucuronide)

3D PDB for HMDB0060808 (Alpha-Hydroxy-tamoxifen-O-glucuronide)

SMILES for HMDB0060808 (Alpha-Hydroxy-tamoxifen-O-glucuronide)

INCHI for HMDB0060808 (Alpha-Hydroxy-tamoxifen-O-glucuronide)

Structure for HMDB0060808 (Alpha-Hydroxy-tamoxifen-O-glucuronide)

3D Structure for HMDB0060808 (Alpha-Hydroxy-tamoxifen-O-glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra