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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-06-15 17:09:48 UTC

Update Date

2021-09-14 15:02:27 UTC

HMDB ID

HMDB0060585

Secondary Accession Numbers

HMDB60585

Metabolite Identification

Common Name

alpha-Hydroxytamoxifen

Description

alpha-Hydroxytamoxifen 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 06151310092D          

 29 31  0  0  0  0            999 V2000
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  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
 20  1  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 20  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
 27  2  1  0  0  0  0
 27  3  1  0  0  0  0
 27 18  1  0  0  0  0
 28 20  1  0  0  0  0
 29 19  1  0  0  0  0
 29 24  1  0  0  0  0
M  END

HMDB0060585
     RDKit          3D
alpha-Hydroxytamoxifen
 58 60  0  0  0  0  0  0  0  0999 V2000
   -5.2217    0.5381   -0.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2878   -0.6071   -0.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2404   -1.4373   -1.4840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9770   -0.3428    0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8658   -0.4110   -0.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0554   -0.7479   -1.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6127    0.2570   -2.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8390    0.0190   -4.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266   -1.2009   -4.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741   -2.1727   -3.8235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7376   -1.9529   -2.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5614   -0.0732    0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149   -0.8792   -0.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8022   -0.5799    0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9517    0.5601    1.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1318    0.9550    1.5187 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3837    0.4009    1.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9119    0.4442    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2357   -0.1542   -0.0937 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6223   -0.0452   -1.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1394    0.5925    0.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8476    1.3961    1.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3936    1.0893    0.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8336   -0.0305    1.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6375    0.8654    2.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5454    1.1532    3.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6068    0.5232    4.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7746   -0.3938    3.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8748   -0.6775    2.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7670    1.5394   -0.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8063    0.3631   -1.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0248    0.5913    0.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8003   -1.2985    0.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1722   -1.7637   -1.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8778    1.2369   -2.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2740    0.7941   -4.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7137   -1.3674   -5.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7017   -3.1590   -4.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3151   -2.7421   -1.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4693   -1.8032   -0.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0557    0.9616    2.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3968   -0.6913    1.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0989    1.5543   -0.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2158    0.0336   -0.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1378   -0.8264   -2.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7205   -0.0845   -1.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2075    0.9340   -1.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2179    0.0533    1.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7928    1.6349    0.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1698    0.6349    0.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9832    2.3063    1.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2417    1.7233    0.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3883    1.3978    1.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2100    1.8844    4.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5166    0.7411    5.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0407   -0.8756    4.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2035   -1.4005    2.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  5 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 15 22  1  0
 22 23  2  0
  4 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 11  6  1  0
 23 12  1  0
 29 24  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  3 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 13 40  1  0
 14 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 20 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
 23 53  1  0
 25 54  1  0
 26 55  1  0
 27 56  1  0
 28 57  1  0
 29 58  1  0
M  END

  Mrv0541 06151310092D          

 29 31  0  0  0  0            999 V2000
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  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
 20  1  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 20  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
 27  2  1  0  0  0  0
 27  3  1  0  0  0  0
 27 18  1  0  0  0  0
 28 20  1  0  0  0  0
 29 19  1  0  0  0  0
 29 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060585

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(O)C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)\C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H29NO2/c1-20(28)25(21-10-6-4-7-11-21)26(22-12-8-5-9-13-22)23-14-16-24(17-15-23)29-19-18-27(2)3/h4-17,20,28H,18-19H2,1-3H3/b26-25-

> <INCHI_KEY>
BPHFBQJMFWCHGH-QPLCGJKRSA-N

> <FORMULA>
C26H29NO2

> <MOLECULAR_WEIGHT>
387.514

> <EXACT_MASS>
387.219829177

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
44.91897512035908

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E)-4-{4-[2-(dimethylamino)ethoxy]phenyl}-3,4-diphenylbut-3-en-2-ol

> <ALOGPS_LOGP>
4.59

> <JCHEM_LOGP>
5.042457158666667

> <ALOGPS_LOGS>
-4.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.803913274774697

> <JCHEM_PKA_STRONGEST_BASIC>
8.76294200627971

> <JCHEM_POLAR_SURFACE_AREA>
32.7

> <JCHEM_REFRACTIVITY>
130.0233

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.95e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-hydroxytamoxifen

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0060585
     RDKit          3D
alpha-Hydroxytamoxifen
 58 60  0  0  0  0  0  0  0  0999 V2000
   -5.2217    0.5381   -0.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2878   -0.6071   -0.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2404   -1.4373   -1.4840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9770   -0.3428    0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8658   -0.4110   -0.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0554   -0.7479   -1.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6127    0.2570   -2.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8390    0.0190   -4.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266   -1.2009   -4.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741   -2.1727   -3.8235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7376   -1.9529   -2.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5614   -0.0732    0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149   -0.8792   -0.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8022   -0.5799    0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9517    0.5601    1.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1318    0.9550    1.5187 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3837    0.4009    1.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9119    0.4442    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2357   -0.1542   -0.0937 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6223   -0.0452   -1.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1394    0.5925    0.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8476    1.3961    1.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3936    1.0893    0.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8336   -0.0305    1.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6375    0.8654    2.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5454    1.1532    3.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6068    0.5232    4.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7746   -0.3938    3.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8748   -0.6775    2.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7670    1.5394   -0.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8063    0.3631   -1.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0248    0.5913    0.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8003   -1.2985    0.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1722   -1.7637   -1.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8778    1.2369   -2.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2740    0.7941   -4.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7137   -1.3674   -5.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7017   -3.1590   -4.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3151   -2.7421   -1.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4693   -1.8032   -0.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124   -1.2647    0.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0557    0.9616    2.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3968   -0.6913    1.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0989    1.5543   -0.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2158    0.0336   -0.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1378   -0.8264   -2.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7205   -0.0845   -1.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2075    0.9340   -1.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2179    0.0533    1.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7928    1.6349    0.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1698    0.6349    0.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9832    2.3063    1.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2417    1.7233    0.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3883    1.3978    1.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2100    1.8844    4.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5166    0.7411    5.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0407   -0.8756    4.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2035   -1.4005    2.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  5 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 15 22  1  0
 22 23  2  0
  4 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 11  6  1  0
 23 12  1  0
 29 24  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  3 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 13 40  1  0
 14 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 20 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
 23 53  1  0
 25 54  1  0
 26 55  1  0
 27 56  1  0
 28 57  1  0
 29 58  1  0
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      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       8.002   0.000   0.000  0.00  0.00           N+0
HETATM   28  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2   27                                                            
CONECT    3   27                                                            
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   27                                                       
CONECT   19   18   29                                                       
CONECT   20    1   25   28                                                  
CONECT   21   10   11   25                                                  
CONECT   22   12   13   26                                                  
CONECT   23   14   15   26                                                  
CONECT   24   16   17   29                                                  
CONECT   25   20   21   26                                                  
CONECT   26   22   23   25                                                  
CONECT   27    2    3   18                                                  
CONECT   28   20                                                            
CONECT   29   19   24                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

COMPND    HMDB0060585
HETATM    1  C1  UNL     1      -5.222   0.538  -0.485  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.288  -0.607  -0.371  1.00  0.00           C  
HETATM    3  O1  UNL     1      -4.240  -1.437  -1.484  1.00  0.00           O  
HETATM    4  C3  UNL     1      -2.977  -0.343   0.259  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.866  -0.411  -0.507  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.055  -0.748  -1.930  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.613   0.257  -2.700  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.839   0.019  -4.028  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.527  -1.201  -4.628  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.974  -2.173  -3.824  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.738  -1.953  -2.480  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.561  -0.073   0.044  1.00  0.00           C  
HETATM   13  C12 UNL     1       0.515  -0.879  -0.207  1.00  0.00           C  
HETATM   14  C13 UNL     1       1.802  -0.580   0.274  1.00  0.00           C  
HETATM   15  C14 UNL     1       1.952   0.560   1.011  1.00  0.00           C  
HETATM   16  O2  UNL     1       3.132   0.955   1.519  1.00  0.00           O  
HETATM   17  C15 UNL     1       4.384   0.401   1.407  1.00  0.00           C  
HETATM   18  C16 UNL     1       4.912   0.444   0.010  1.00  0.00           C  
HETATM   19  N1  UNL     1       6.236  -0.154  -0.094  1.00  0.00           N  
HETATM   20  C17 UNL     1       6.622  -0.045  -1.493  1.00  0.00           C  
HETATM   21  C18 UNL     1       7.139   0.593   0.741  1.00  0.00           C  
HETATM   22  C19 UNL     1       0.848   1.396   1.275  1.00  0.00           C  
HETATM   23  C20 UNL     1      -0.394   1.089   0.801  1.00  0.00           C  
HETATM   24  C21 UNL     1      -2.834  -0.031   1.666  1.00  0.00           C  
HETATM   25  C22 UNL     1      -3.638   0.865   2.286  1.00  0.00           C  
HETATM   26  C23 UNL     1      -3.545   1.153   3.627  1.00  0.00           C  
HETATM   27  C24 UNL     1      -2.607   0.523   4.407  1.00  0.00           C  
HETATM   28  C25 UNL     1      -1.775  -0.394   3.801  1.00  0.00           C  
HETATM   29  C26 UNL     1      -1.875  -0.678   2.450  1.00  0.00           C  
HETATM   30  H1  UNL     1      -4.767   1.539  -0.566  1.00  0.00           H  
HETATM   31  H2  UNL     1      -5.806   0.363  -1.452  1.00  0.00           H  
HETATM   32  H3  UNL     1      -6.025   0.591   0.276  1.00  0.00           H  
HETATM   33  H4  UNL     1      -4.800  -1.299   0.413  1.00  0.00           H  
HETATM   34  H5  UNL     1      -5.172  -1.764  -1.623  1.00  0.00           H  
HETATM   35  H6  UNL     1      -2.878   1.237  -2.280  1.00  0.00           H  
HETATM   36  H7  UNL     1      -3.274   0.794  -4.643  1.00  0.00           H  
HETATM   37  H8  UNL     1      -2.714  -1.367  -5.679  1.00  0.00           H  
HETATM   38  H9  UNL     1      -1.702  -3.159  -4.226  1.00  0.00           H  
HETATM   39  H10 UNL     1      -1.315  -2.742  -1.850  1.00  0.00           H  
HETATM   40  H11 UNL     1       0.469  -1.803  -0.788  1.00  0.00           H  
HETATM   41  H12 UNL     1       2.612  -1.265   0.070  1.00  0.00           H  
HETATM   42  H13 UNL     1       5.056   0.962   2.117  1.00  0.00           H  
HETATM   43  H14 UNL     1       4.397  -0.691   1.734  1.00  0.00           H  
HETATM   44  H15 UNL     1       5.099   1.554  -0.195  1.00  0.00           H  
HETATM   45  H16 UNL     1       4.216   0.034  -0.709  1.00  0.00           H  
HETATM   46  H17 UNL     1       6.138  -0.826  -2.104  1.00  0.00           H  
HETATM   47  H18 UNL     1       7.720  -0.085  -1.617  1.00  0.00           H  
HETATM   48  H19 UNL     1       6.208   0.934  -1.858  1.00  0.00           H  
HETATM   49  H20 UNL     1       7.218   0.053   1.728  1.00  0.00           H  
HETATM   50  H21 UNL     1       6.793   1.635   0.904  1.00  0.00           H  
HETATM   51  H22 UNL     1       8.170   0.635   0.322  1.00  0.00           H  
HETATM   52  H23 UNL     1       0.983   2.306   1.869  1.00  0.00           H  
HETATM   53  H24 UNL     1      -1.242   1.723   0.987  1.00  0.00           H  
HETATM   54  H25 UNL     1      -4.388   1.398   1.735  1.00  0.00           H  
HETATM   55  H26 UNL     1      -4.210   1.884   4.105  1.00  0.00           H  
HETATM   56  H27 UNL     1      -2.517   0.741   5.487  1.00  0.00           H  
HETATM   57  H28 UNL     1      -1.041  -0.876   4.452  1.00  0.00           H  
HETATM   58  H29 UNL     1      -1.203  -1.401   2.041  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    4   33
CONECT    3   34
CONECT    4    5    5   24
CONECT    5    6   12
CONECT    6    7    7   11
CONECT    7    8   35
CONECT    8    9    9   36
CONECT    9   10   37
CONECT   10   11   11   38
CONECT   11   39
CONECT   12   13   13   23
CONECT   13   14   40
CONECT   14   15   15   41
CONECT   15   16   22
CONECT   16   17
CONECT   17   18   42   43
CONECT   18   19   44   45
CONECT   19   20   21
CONECT   20   46   47   48
CONECT   21   49   50   51
CONECT   22   23   23   52
CONECT   23   53
CONECT   24   25   25   29
CONECT   25   26   54
CONECT   26   27   27   55
CONECT   27   28   56
CONECT   28   29   29   57
CONECT   29   58
END

HMDB0060585
     RDKit          3D
alpha-Hydroxytamoxifen
 58 60  0  0  0  0  0  0  0  0999 V2000
   -5.2217    0.5381   -0.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2878   -0.6071   -0.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2404   -1.4373   -1.4840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9770   -0.3428    0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8658   -0.4110   -0.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0554   -0.7479   -1.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6127    0.2570   -2.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8390    0.0190   -4.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266   -1.2009   -4.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741   -2.1727   -3.8235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7376   -1.9529   -2.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5614   -0.0732    0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149   -0.8792   -0.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8022   -0.5799    0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9517    0.5601    1.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1318    0.9550    1.5187 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3837    0.4009    1.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9119    0.4442    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2357   -0.1542   -0.0937 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6223   -0.0452   -1.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1394    0.5925    0.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8476    1.3961    1.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3936    1.0893    0.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8336   -0.0305    1.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6375    0.8654    2.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5454    1.1532    3.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6068    0.5232    4.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7746   -0.3938    3.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8748   -0.6775    2.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7670    1.5394   -0.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8063    0.3631   -1.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0248    0.5913    0.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8003   -1.2985    0.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1722   -1.7637   -1.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8778    1.2369   -2.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2740    0.7941   -4.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7137   -1.3674   -5.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7017   -3.1590   -4.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3151   -2.7421   -1.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4693   -1.8032   -0.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124   -1.2647    0.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0557    0.9616    2.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3968   -0.6913    1.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0989    1.5543   -0.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2158    0.0336   -0.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1378   -0.8264   -2.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7205   -0.0845   -1.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2075    0.9340   -1.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2179    0.0533    1.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7928    1.6349    0.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1698    0.6349    0.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9832    2.3063    1.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2417    1.7233    0.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3883    1.3978    1.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2100    1.8844    4.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5166    0.7411    5.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0407   -0.8756    4.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2035   -1.4005    2.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  5 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
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 17 18  1  0
 18 19  1  0
 19 20  1  0
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 15 22  1  0
 22 23  2  0
  4 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 11  6  1  0
 23 12  1  0
 29 24  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  3 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
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 17 43  1  0
 18 44  1  0
 18 45  1  0
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 20 47  1  0
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 21 50  1  0
 21 51  1  0
 22 52  1  0
 23 53  1  0
 25 54  1  0
 26 55  1  0
 27 56  1  0
 28 57  1  0
 29 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
a-Hydroxytamoxifen	Generator
Α-hydroxytamoxifen	Generator
trans-Hydroxy-tamoxifen	HMDB

Chemical Formula

C₂₆H₂₉NO₂

Average Molecular Weight

387.514

Monoisotopic Molecular Weight

387.219829177

IUPAC Name

(3E)-4-{4-[2-(dimethylamino)ethoxy]phenyl}-3,4-diphenylbut-3-en-2-ol

Traditional Name

α-hydroxytamoxifen

CAS Registry Number

Not Available

SMILES

CC(O)C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)\C1=CC=CC=C1

InChI Identifier

InChI=1S/C26H29NO2/c1-20(28)25(21-10-6-4-7-11-21)26(22-12-8-5-9-13-22)23-14-16-24(17-15-23)29-19-18-27(2)3/h4-17,20,28H,18-19H2,1-3H3/b26-25-

InChI Key

BPHFBQJMFWCHGH-QPLCGJKRSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Not Available

Direct Parent

Stilbenes

Alternative Parents

Substituents

Stilbene
Diphenylmethane
Cinnamyl alcohol
Phenylpropane
Phenoxy compound
Phenol ether
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Ether
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Alcohol
Organic nitrogen compound
Organic oxygen compound
Amine
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

stilbenoid (CHEBI:80553 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060585)

Organ

Kidney (HMDB: HMDB0060585)
Liver (HMDB: HMDB0060585)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060585)

Cellular substructure

Cytoplasm (HMDB: HMDB0060585)
Membrane (HMDB: HMDB0060585)

Source

Endogenous

Endogenous (HMDB: HMDB0060585)

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	0.005 g/L	ALOGPS
logP	4.59	ALOGPS
logP	5.04	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	14.8	ChemAxon
pKa (Strongest Basic)	8.76	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	32.7 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	130.02 m³·mol⁻¹	ChemAxon
Polarizability	44.92 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	193.515	31661259
DarkChem	[M-H]-	190.923	31661259
DeepCCS	[M+H]+	196.922	30932474
DeepCCS	[M-H]-	194.564	30932474
DeepCCS	[M-2H]-	228.534	30932474
DeepCCS	[M+Na]+	203.748	30932474
AllCCS	[M+H]+	199.0	32859911
AllCCS	[M+H-H2O]+	196.2	32859911
AllCCS	[M+NH4]+	201.6	32859911
AllCCS	[M+Na]+	202.3	32859911
AllCCS	[M-H]-	201.4	32859911
AllCCS	[M+Na-2H]-	201.5	32859911
AllCCS	[M+HCOO]-	201.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
alpha-Hydroxytamoxifen	CC(O)C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)\C1=CC=CC=C1	3864.4	Standard polar	33892256
alpha-Hydroxytamoxifen	CC(O)C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)\C1=CC=CC=C1	2877.4	Standard non polar	33892256
alpha-Hydroxytamoxifen	CC(O)C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)\C1=CC=CC=C1	2892.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
alpha-Hydroxytamoxifen,1TMS,isomer #1	CC(O[Si](C)(C)C)/C(=C(\C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1	3078.7	Semi standard non polar	33892256
alpha-Hydroxytamoxifen,1TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)/C(=C(\C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1	3292.1	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-Hydroxytamoxifen GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4l-7029000000-c8420989ed0d4369bee7	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Hydroxytamoxifen GC-MS (1 TMS) - 70eV, Positive	splash10-0ab9-9013200000-83c686d077c522ee7b25	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Hydroxytamoxifen GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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-Hydroxytamoxifen 10V, Positive-QTOF	splash10-0fki-1039000000-a078ff95fdbf737284ca	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Hydroxytamoxifen 20V, Positive-QTOF	splash10-00di-9256000000-1bb80c696efd7ce8d122	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Hydroxytamoxifen 40V, Positive-QTOF	splash10-05gj-9282000000-f899d24213bea6da8cb7	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Hydroxytamoxifen 10V, Negative-QTOF	splash10-000i-0009000000-db16a38f512cbe2734f8	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Hydroxytamoxifen 20V, Negative-QTOF	splash10-014s-1039000000-df3784bba7afad6483d5	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Hydroxytamoxifen 40V, Negative-QTOF	splash10-01ca-3294000000-06d595ee3c90e98612f3	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Hydroxytamoxifen 10V, Positive-QTOF	splash10-000i-0009000000-1ddeceae57910eb06d82	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Hydroxytamoxifen 20V, Positive-QTOF	splash10-00dr-7629000000-91e9f5e5064ccf6ac7c7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Hydroxytamoxifen 40V, Positive-QTOF	splash10-00di-9010000000-80a1cd42f0b9eaa07cde	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Hydroxytamoxifen 10V, Negative-QTOF	splash10-000i-0009000000-107ce40cc8b6e774bc6a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Hydroxytamoxifen 20V, Negative-QTOF	splash10-00kp-0039000000-ab70230bcaa8839e33b7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Hydroxytamoxifen 40V, Negative-QTOF	splash10-0002-0092000000-9a61bde8be398d5a65b6	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane (predicted from logP)

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

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

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C16544

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3036580

PDB ID

Not Available

ChEBI ID

80553

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-Hydroxytamoxifen (HMDB0060585)

MOL for HMDB0060585 (alpha-Hydroxytamoxifen)

3D MOL for HMDB0060585 (alpha-Hydroxytamoxifen)

3D SDF for HMDB0060585 (alpha-Hydroxytamoxifen)

3D-SDF for HMDB0060585 (alpha-Hydroxytamoxifen)

PDB for HMDB0060585 (alpha-Hydroxytamoxifen)

3D PDB for HMDB0060585 (alpha-Hydroxytamoxifen)

SMILES for HMDB0060585 (alpha-Hydroxytamoxifen)

INCHI for HMDB0060585 (alpha-Hydroxytamoxifen)

Structure for HMDB0060585 (alpha-Hydroxytamoxifen)

3D Structure for HMDB0060585 (alpha-Hydroxytamoxifen)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra