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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-09 16:17:28 UTC

Update Date

2019-07-23 07:15:44 UTC

HMDB ID

HMDB0061087

Secondary Accession Numbers

HMDB61087

Metabolite Identification

Common Name

3,4-Dihydroxy-tamoxifen

Description

3,4-Dihydroxy-tamoxifen 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 07091309172D          

 30 32  0  0  0  0            999 V2000
   -6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    4.5375    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
   -2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 13 10  1  0  0  0  0
 14 11  2  0  0  0  0
 15 12  2  0  0  0  0
 17 16  1  0  0  0  0
 19  8  2  0  0  0  0
 19  9  1  0  0  0  0
 20 10  2  0  0  0  0
 20 11  1  0  0  0  0
 21 12  1  0  0  0  0
 21 18  2  0  0  0  0
 22 13  2  0  0  0  0
 22 14  1  0  0  0  0
 23  4  1  0  0  0  0
 23 19  1  0  0  0  0
 24 15  1  0  0  0  0
 25 18  1  0  0  0  0
 25 24  2  0  0  0  0
 26 20  1  0  0  0  0
 26 21  1  0  0  0  0
 26 23  2  0  0  0  0
 27  2  1  0  0  0  0
 27  3  1  0  0  0  0
 27 16  1  0  0  0  0
 28 24  1  0  0  0  0
 29 25  1  0  0  0  0
 30 17  1  0  0  0  0
 30 22  1  0  0  0  0
M  END

HMDB0061087
     RDKit          3D
3,4-Dihydroxy-tamoxifen
 59 61  0  0  0  0  0  0  0  0999 V2000
   -5.1410   -0.4961   -0.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4185    0.2816    0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9787    0.5384   -0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0152    0.0939    0.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5960    0.3728    0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2291    1.6500   -0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0824    1.9713   -0.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0130    0.9796   -0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3333    1.3087   -0.6756 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2895    0.2452   -0.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6624    0.7682   -1.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6337   -0.2957   -0.9829 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4084   -1.2638   -2.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7490   -0.9279    0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6550   -0.3160   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3471   -0.6127    0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2798   -0.7296    1.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0912   -1.8273    1.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3725   -2.6189    2.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8249   -2.3037    4.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0918   -3.0751    5.1588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9962   -1.1942    4.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4428   -0.8795    5.3832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7264   -0.4143    3.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6542    1.2637   -1.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7194    0.8413   -2.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4183    1.5263   -3.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1087    2.7083   -3.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0687    3.1886   -2.8245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3249    2.4487   -1.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0596    0.0311   -1.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5404   -0.6982   -1.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5027   -1.4504   -0.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8698    1.3330    0.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6148   -0.0798    1.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9517    2.4586   -0.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2992    3.0046   -0.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3550   -0.2159    0.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9393   -0.5033   -1.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6453    1.2122   -2.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9737    1.5555   -0.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6019   -2.0033   -1.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1861   -0.7204   -2.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3409   -1.8729   -2.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9283   -1.6120    0.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8121   -0.1502    1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6961   -1.5307    0.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4157   -1.0786   -0.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0488   -1.6305    0.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5619   -2.1642    0.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0202   -3.4917    2.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6922   -3.8829    5.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6313   -1.4336    6.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0819    0.4485    3.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1963   -0.0758   -2.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6650    1.1484   -4.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8875    3.2538   -4.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5830    4.1149   -3.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0599    2.8020   -0.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
  8 15  1  0
 15 16  2  0
  4 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
  3 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 16  5  1  0
 24 17  1  0
 30 25  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  6 36  1  0
  7 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 13 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 16 49  1  0
 18 50  1  0
 19 51  1  0
 21 52  1  0
 23 53  1  0
 24 54  1  0
 26 55  1  0
 27 56  1  0
 28 57  1  0
 29 58  1  0
 30 59  1  0
M  END

  Mrv0541 07091309172D          

 30 32  0  0  0  0            999 V2000
   -6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    4.5375    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
   -2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 13 10  1  0  0  0  0
 14 11  2  0  0  0  0
 15 12  2  0  0  0  0
 17 16  1  0  0  0  0
 19  8  2  0  0  0  0
 19  9  1  0  0  0  0
 20 10  2  0  0  0  0
 20 11  1  0  0  0  0
 21 12  1  0  0  0  0
 21 18  2  0  0  0  0
 22 13  2  0  0  0  0
 22 14  1  0  0  0  0
 23  4  1  0  0  0  0
 23 19  1  0  0  0  0
 24 15  1  0  0  0  0
 25 18  1  0  0  0  0
 25 24  2  0  0  0  0
 26 20  1  0  0  0  0
 26 21  1  0  0  0  0
 26 23  2  0  0  0  0
 27  2  1  0  0  0  0
 27  3  1  0  0  0  0
 27 16  1  0  0  0  0
 28 24  1  0  0  0  0
 29 25  1  0  0  0  0
 30 17  1  0  0  0  0
 30 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061087

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H29NO3/c1-4-23(19-8-6-5-7-9-19)26(21-12-15-24(28)25(29)18-21)20-10-13-22(14-11-20)30-17-16-27(2)3/h5-15,18,28-29H,4,16-17H2,1-3H3/b26-23+

> <INCHI_KEY>
XFIRLPDGPAOZML-WNAAXNPUSA-N

> <FORMULA>
C26H29NO3

> <MOLECULAR_WEIGHT>
403.5134

> <EXACT_MASS>
403.214743799

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
46.22237634213522

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1E)-1-{4-[2-(dimethylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]benzene-1,2-diol

> <ALOGPS_LOGP>
5.37

> <JCHEM_LOGP>
5.320994020410413

> <ALOGPS_LOGS>
-4.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.550767658517216

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.2976792865037

> <JCHEM_PKA_STRONGEST_BASIC>
8.613856867439003

> <JCHEM_POLAR_SURFACE_AREA>
52.93000000000001

> <JCHEM_REFRACTIVITY>
132.39260000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.12e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1E)-1-{4-[2-(dimethylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]benzene-1,2-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061087
     RDKit          3D
3,4-Dihydroxy-tamoxifen
 59 61  0  0  0  0  0  0  0  0999 V2000
   -5.1410   -0.4961   -0.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4185    0.2816    0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9787    0.5384   -0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0152    0.0939    0.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5960    0.3728    0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2291    1.6500   -0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0824    1.9713   -0.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0130    0.9796   -0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3333    1.3087   -0.6756 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2895    0.2452   -0.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6624    0.7682   -1.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6337   -0.2957   -0.9829 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4084   -1.2638   -2.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7490   -0.9279    0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6550   -0.3160   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3471   -0.6127    0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2798   -0.7296    1.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0912   -1.8273    1.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3725   -2.6189    2.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8249   -2.3037    4.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0918   -3.0751    5.1588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9962   -1.1942    4.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4428   -0.8795    5.3832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7264   -0.4143    3.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6542    1.2637   -1.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7194    0.8413   -2.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4183    1.5263   -3.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1087    2.7083   -3.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0687    3.1886   -2.8245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3249    2.4487   -1.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0596    0.0311   -1.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5404   -0.6982   -1.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5027   -1.4504   -0.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8698    1.3330    0.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6148   -0.0798    1.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9517    2.4586   -0.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2992    3.0046   -0.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3550   -0.2159    0.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9393   -0.5033   -1.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6453    1.2122   -2.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9737    1.5555   -0.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6019   -2.0033   -1.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1861   -0.7204   -2.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3409   -1.8729   -2.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9283   -1.6120    0.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8121   -0.1502    1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6961   -1.5307    0.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4157   -1.0786   -0.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0488   -1.6305    0.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5619   -2.1642    0.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0202   -3.4917    2.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6922   -3.8829    5.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6313   -1.4336    6.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0819    0.4485    3.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1963   -0.0758   -2.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6650    1.1484   -4.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8875    3.2538   -4.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5830    4.1149   -3.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0599    2.8020   -0.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
  8 15  1  0
 15 16  2  0
  4 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
  3 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 16  5  1  0
 24 17  1  0
 30 25  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  6 36  1  0
  7 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 13 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 16 49  1  0
 18 50  1  0
 19 51  1  0
 21 52  1  0
 23 53  1  0
 24 54  1  0
 26 55  1  0
 27 56  1  0
 28 57  1  0
 29 58  1  0
 30 59  1  0
M  END

HEADER    PROTEIN                                 09-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-JUL-13         0                                  
HETATM    1  C   UNK     0     -12.003  13.090   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.669  13.860   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335  15.400   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668  16.170   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335  13.860   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.002  15.400   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.668  13.090   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.002   9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.668  11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -12.003  11.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335  10.780   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -13.337  10.780   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -10.669   9.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.002  13.860   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.002  10.780   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -10.669  10.780   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -9.336  13.090   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -13.337   9.240   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -12.003   8.470   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -9.336  11.550   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       0.000   9.240   0.000  0.00  0.00           N+0
HETATM   28  O   UNK     0     -14.671   8.470   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0     -12.003   6.930   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -4.001   8.470   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2   27                                                            
CONECT    3   27                                                            
CONECT    4    1   23                                                       
CONECT    5    6    7                                                       
CONECT    6    5    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   19                                                       
CONECT    9    7   19                                                       
CONECT   10   13   20                                                       
CONECT   11   14   20                                                       
CONECT   12   15   21                                                       
CONECT   13   10   22                                                       
CONECT   14   11   22                                                       
CONECT   15   12   24                                                       
CONECT   16   17   27                                                       
CONECT   17   16   30                                                       
CONECT   18   21   25                                                       
CONECT   19    8    9   23                                                  
CONECT   20   10   11   26                                                  
CONECT   21   12   18   26                                                  
CONECT   22   13   14   30                                                  
CONECT   23    4   19   26                                                  
CONECT   24   15   25   28                                                  
CONECT   25   18   24   29                                                  
CONECT   26   20   21   23                                                  
CONECT   27    2    3   16                                                  
CONECT   28   24                                                            
CONECT   29   25                                                            
CONECT   30   17   22                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

COMPND    HMDB0061087
HETATM    1  C1  UNL     1      -5.141  -0.496  -0.871  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.419   0.282   0.168  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.979   0.538  -0.151  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.015   0.094   0.616  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.596   0.373   0.282  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.229   1.650  -0.047  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.082   1.971  -0.369  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.013   0.980  -0.351  1.00  0.00           C  
HETATM    9  O1  UNL     1       3.333   1.309  -0.676  1.00  0.00           O  
HETATM   10  C9  UNL     1       4.289   0.245  -0.643  1.00  0.00           C  
HETATM   11  C10 UNL     1       5.662   0.768  -1.017  1.00  0.00           C  
HETATM   12  N1  UNL     1       6.634  -0.296  -0.983  1.00  0.00           N  
HETATM   13  C11 UNL     1       6.408  -1.264  -2.017  1.00  0.00           C  
HETATM   14  C12 UNL     1       6.749  -0.928   0.295  1.00  0.00           C  
HETATM   15  C13 UNL     1       1.655  -0.316  -0.020  1.00  0.00           C  
HETATM   16  C14 UNL     1       0.347  -0.613   0.295  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.280  -0.730   1.812  1.00  0.00           C  
HETATM   18  C16 UNL     1      -3.091  -1.827   1.748  1.00  0.00           C  
HETATM   19  C17 UNL     1      -3.372  -2.619   2.851  1.00  0.00           C  
HETATM   20  C18 UNL     1      -2.825  -2.304   4.058  1.00  0.00           C  
HETATM   21  O2  UNL     1      -3.092  -3.075   5.159  1.00  0.00           O  
HETATM   22  C19 UNL     1      -1.996  -1.194   4.154  1.00  0.00           C  
HETATM   23  O3  UNL     1      -1.443  -0.880   5.383  1.00  0.00           O  
HETATM   24  C20 UNL     1      -1.726  -0.414   3.040  1.00  0.00           C  
HETATM   25  C21 UNL     1      -2.654   1.264  -1.400  1.00  0.00           C  
HETATM   26  C22 UNL     1      -1.719   0.841  -2.306  1.00  0.00           C  
HETATM   27  C23 UNL     1      -1.418   1.526  -3.460  1.00  0.00           C  
HETATM   28  C24 UNL     1      -2.109   2.708  -3.705  1.00  0.00           C  
HETATM   29  C25 UNL     1      -3.069   3.189  -2.825  1.00  0.00           C  
HETATM   30  C26 UNL     1      -3.325   2.449  -1.677  1.00  0.00           C  
HETATM   31  H1  UNL     1      -6.060   0.031  -1.195  1.00  0.00           H  
HETATM   32  H2  UNL     1      -4.540  -0.698  -1.781  1.00  0.00           H  
HETATM   33  H3  UNL     1      -5.503  -1.450  -0.404  1.00  0.00           H  
HETATM   34  H4  UNL     1      -4.870   1.333   0.161  1.00  0.00           H  
HETATM   35  H5  UNL     1      -4.615  -0.080   1.169  1.00  0.00           H  
HETATM   36  H6  UNL     1      -0.952   2.459  -0.059  1.00  0.00           H  
HETATM   37  H7  UNL     1       1.299   3.005  -0.621  1.00  0.00           H  
HETATM   38  H8  UNL     1       4.355  -0.216   0.367  1.00  0.00           H  
HETATM   39  H9  UNL     1       3.939  -0.503  -1.382  1.00  0.00           H  
HETATM   40  H10 UNL     1       5.645   1.212  -2.034  1.00  0.00           H  
HETATM   41  H11 UNL     1       5.974   1.556  -0.324  1.00  0.00           H  
HETATM   42  H12 UNL     1       5.602  -2.003  -1.762  1.00  0.00           H  
HETATM   43  H13 UNL     1       6.186  -0.720  -2.964  1.00  0.00           H  
HETATM   44  H14 UNL     1       7.341  -1.873  -2.106  1.00  0.00           H  
HETATM   45  H15 UNL     1       5.928  -1.612   0.556  1.00  0.00           H  
HETATM   46  H16 UNL     1       6.812  -0.150   1.102  1.00  0.00           H  
HETATM   47  H17 UNL     1       7.696  -1.531   0.281  1.00  0.00           H  
HETATM   48  H18 UNL     1       2.416  -1.079  -0.016  1.00  0.00           H  
HETATM   49  H19 UNL     1       0.049  -1.630   0.559  1.00  0.00           H  
HETATM   50  H20 UNL     1      -3.562  -2.164   0.827  1.00  0.00           H  
HETATM   51  H21 UNL     1      -4.020  -3.492   2.789  1.00  0.00           H  
HETATM   52  H22 UNL     1      -3.692  -3.883   5.100  1.00  0.00           H  
HETATM   53  H23 UNL     1      -1.631  -1.434   6.186  1.00  0.00           H  
HETATM   54  H24 UNL     1      -1.082   0.448   3.114  1.00  0.00           H  
HETATM   55  H25 UNL     1      -1.196  -0.076  -2.114  1.00  0.00           H  
HETATM   56  H26 UNL     1      -0.665   1.148  -4.152  1.00  0.00           H  
HETATM   57  H27 UNL     1      -1.887   3.254  -4.598  1.00  0.00           H  
HETATM   58  H28 UNL     1      -3.583   4.115  -3.053  1.00  0.00           H  
HETATM   59  H29 UNL     1      -4.060   2.802  -0.990  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3   34   35
CONECT    3    4    4   25
CONECT    4    5   17
CONECT    5    6    6   16
CONECT    6    7   36
CONECT    7    8    8   37
CONECT    8    9   15
CONECT    9   10
CONECT   10   11   38   39
CONECT   11   12   40   41
CONECT   12   13   14
CONECT   13   42   43   44
CONECT   14   45   46   47
CONECT   15   16   16   48
CONECT   16   49
CONECT   17   18   18   24
CONECT   18   19   50
CONECT   19   20   20   51
CONECT   20   21   22
CONECT   21   52
CONECT   22   23   24   24
CONECT   23   53
CONECT   24   54
CONECT   25   26   26   30
CONECT   26   27   55
CONECT   27   28   28   56
CONECT   28   29   57
CONECT   29   30   30   58
CONECT   30   59
END

HMDB0061087
     RDKit          3D
3,4-Dihydroxy-tamoxifen
 59 61  0  0  0  0  0  0  0  0999 V2000
   -5.1410   -0.4961   -0.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4185    0.2816    0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9787    0.5384   -0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0152    0.0939    0.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5960    0.3728    0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2291    1.6500   -0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0824    1.9713   -0.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0130    0.9796   -0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3333    1.3087   -0.6756 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2895    0.2452   -0.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6624    0.7682   -1.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6337   -0.2957   -0.9829 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4084   -1.2638   -2.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7490   -0.9279    0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6550   -0.3160   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3471   -0.6127    0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2798   -0.7296    1.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0912   -1.8273    1.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3725   -2.6189    2.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8249   -2.3037    4.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0918   -3.0751    5.1588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9962   -1.1942    4.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4428   -0.8795    5.3832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7264   -0.4143    3.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6542    1.2637   -1.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7194    0.8413   -2.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4183    1.5263   -3.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1087    2.7083   -3.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0687    3.1886   -2.8245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3249    2.4487   -1.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0596    0.0311   -1.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5404   -0.6982   -1.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5027   -1.4504   -0.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8698    1.3330    0.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6148   -0.0798    1.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9517    2.4586   -0.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2992    3.0046   -0.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3550   -0.2159    0.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9393   -0.5033   -1.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6453    1.2122   -2.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9737    1.5555   -0.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6019   -2.0033   -1.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1861   -0.7204   -2.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3409   -1.8729   -2.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9283   -1.6120    0.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8121   -0.1502    1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6961   -1.5307    0.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4157   -1.0786   -0.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0488   -1.6305    0.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5619   -2.1642    0.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0202   -3.4917    2.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6922   -3.8829    5.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6313   -1.4336    6.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0819    0.4485    3.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1963   -0.0758   -2.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6650    1.1484   -4.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8875    3.2538   -4.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5830    4.1149   -3.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0599    2.8020   -0.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
  8 15  1  0
 15 16  2  0
  4 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
  3 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 16  5  1  0
 24 17  1  0
 30 25  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  6 36  1  0
  7 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 13 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 16 49  1  0
 18 50  1  0
 19 51  1  0
 21 52  1  0
 23 53  1  0
 24 54  1  0
 26 55  1  0
 27 56  1  0
 28 57  1  0
 29 58  1  0
 30 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₆H₂₉NO₃

Average Molecular Weight

403.5134

Monoisotopic Molecular Weight

403.214743799

IUPAC Name

4-[(1E)-1-{4-[2-(dimethylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]benzene-1,2-diol

Traditional Name

4-[(1E)-1-{4-[2-(dimethylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]benzene-1,2-diol

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C26H29NO3/c1-4-23(19-8-6-5-7-9-19)26(21-12-15-24(28)25(29)18-21)20-10-13-22(14-11-20)30-17-16-27(2)3/h5-15,18,28-29H,4,16-17H2,1-3H3/b26-23+

InChI Key

XFIRLPDGPAOZML-WNAAXNPUSA-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
Phenylpropane
Catechol
Phenol ether
Phenoxy compound
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Tertiary aliphatic amine
Tertiary amine
Ether
Amine
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organopnictogen compound
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0061087)

Organ

Kidney (HMDB: HMDB0061087)
Liver (HMDB: HMDB0061087)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0061087)

Cellular substructure

Cytoplasm (HMDB: HMDB0061087)
Membrane (HMDB: HMDB0061087)

Source

Endogenous

Endogenous (HMDB: HMDB0061087)

Process

Not Available

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	0.0051 g/L	ALOGPS
logP	5.37	ALOGPS
logP	5.32	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	9.3	ChemAxon
pKa (Strongest Basic)	8.61	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	52.93 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	132.39 m³·mol⁻¹	ChemAxon
Polarizability	46.22 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	203.24	30932474
DeepCCS	[M-H]-	200.882	30932474
DeepCCS	[M-2H]-	234.017	30932474
DeepCCS	[M+Na]+	209.869	30932474
AllCCS	[M+H]+	201.4	32859911
AllCCS	[M+H-H2O]+	198.7	32859911
AllCCS	[M+NH4]+	203.9	32859911
AllCCS	[M+Na]+	204.6	32859911
AllCCS	[M-H]-	203.0	32859911
AllCCS	[M+Na-2H]-	203.0	32859911
AllCCS	[M+HCOO]-	203.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3,4-Dihydroxy-tamoxifen	CC\C(=C(\C1=CC=C(OCCN(C)C)C=C1)C1=CC(O)=C(O)C=C1)C1=CC=CC=C1	4476.2	Standard polar	33892256
3,4-Dihydroxy-tamoxifen	CC\C(=C(\C1=CC=C(OCCN(C)C)C=C1)C1=CC(O)=C(O)C=C1)C1=CC=CC=C1	3105.8	Standard non polar	33892256
3,4-Dihydroxy-tamoxifen	CC\C(=C(\C1=CC=C(OCCN(C)C)C=C1)C1=CC(O)=C(O)C=C1)C1=CC=CC=C1	3265.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3,4-Dihydroxy-tamoxifen,1TMS,isomer #1	CC/C(=C(/C1=CC=C(OCCN(C)C)C=C1)C1=CC=C(O)C(O[Si](C)(C)C)=C1)C1=CC=CC=C1	3454.6	Semi standard non polar	33892256
3,4-Dihydroxy-tamoxifen,1TMS,isomer #2	CC/C(=C(/C1=CC=C(OCCN(C)C)C=C1)C1=CC=C(O[Si](C)(C)C)C(O)=C1)C1=CC=CC=C1	3477.7	Semi standard non polar	33892256
3,4-Dihydroxy-tamoxifen,2TMS,isomer #1	CC/C(=C(/C1=CC=C(OCCN(C)C)C=C1)C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C1=CC=CC=C1	3460.7	Semi standard non polar	33892256
3,4-Dihydroxy-tamoxifen,1TBDMS,isomer #1	CC/C(=C(/C1=CC=C(OCCN(C)C)C=C1)C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)C1=CC=CC=C1	3664.0	Semi standard non polar	33892256
3,4-Dihydroxy-tamoxifen,1TBDMS,isomer #2	CC/C(=C(/C1=CC=C(OCCN(C)C)C=C1)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)C1=CC=CC=C1	3690.7	Semi standard non polar	33892256
3,4-Dihydroxy-tamoxifen,2TBDMS,isomer #1	CC/C(=C(/C1=CC=C(OCCN(C)C)C=C1)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)C1=CC=CC=C1	3861.6	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 - 3,4-Dihydroxy-tamoxifen GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9126000000-f193e624d3923dde69ac	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydroxy-tamoxifen GC-MS (2 TMS) - 70eV, Positive	splash10-0a4i-9000430000-a0f5a2823979814a13d7	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydroxy-tamoxifen GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydroxy-tamoxifen 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 - 3,4-Dihydroxy-tamoxifen 10V, Positive-QTOF	splash10-0udi-2332900000-86aa7c8c4d5a23aa866f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxy-tamoxifen 20V, Positive-QTOF	splash10-00di-9324100000-4b2c5465cc0f32bd1619	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxy-tamoxifen 40V, Positive-QTOF	splash10-05fr-9115000000-344dbbcf5c4caf785ba5	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxy-tamoxifen 10V, Negative-QTOF	splash10-0udi-0002900000-f96bee29a041c8c17f07	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxy-tamoxifen 20V, Negative-QTOF	splash10-0f89-1009300000-6fce2ee4d6f217091435	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxy-tamoxifen 40V, Negative-QTOF	splash10-0gx0-2129000000-ed11ad9769dad6fcb412	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxy-tamoxifen 10V, Positive-QTOF	splash10-0udi-0010900000-d4df1b9efee6e54c7cc1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxy-tamoxifen 20V, Positive-QTOF	splash10-0fk9-9113700000-f97aaf4a7616d7fe2c9c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxy-tamoxifen 40V, Positive-QTOF	splash10-00di-9100000000-d1c2f884f5a2a6444274	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxy-tamoxifen 10V, Negative-QTOF	splash10-0udi-0000900000-5069187816cd9c37bf15	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxy-tamoxifen 20V, Negative-QTOF	splash10-0udi-0108900000-e0f9b21b84dccda2e2ad	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxy-tamoxifen 40V, Negative-QTOF	splash10-00lr-0029000000-61d7f75e9b74b72fdc99	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane (predicted from logP)

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

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

10386463

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

Enzymes

Enzyme Details

1. Catechol O-methyltransferase

General function:: Involved in magnesium ion binding
Specific function:: Catalyzes the O-methylation, and thereby the inactivation, of catecholamine neurotransmitters and catechol hormones. Also shortens the biological half-lives of certain neuroactive drugs, like L-DOPA, alpha-methyl DOPA and isoproterenol.
Gene Name:: COMT
Uniprot ID:: P21964
Molecular weight:: 30036.77

Reactions

3,4-Dihydroxy-tamoxifen → 4-[(1E)-1-{4-[2-(dimethylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]-2-methoxyphenol	details

Enzyme Details

2. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Reactions

3,4-Dihydroxy-tamoxifen → 6-{4-[(1E)-1-{4-[2-(dimethylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]-2-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details
3,4-Dihydroxy-tamoxifen → 6-{5-[(1E)-1-{4-[2-(dimethylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]-2-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details

Enzyme Details

3. Sulfotransferase 1A3

General function:: sulfotransferase activity
Specific function:: Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of phenolic monoamines (neurotransmitters such as dopamine, norepinephrine and serotonin) and phenolic and catechol drugs.
Gene Name:: SULT1A3
Uniprot ID:: P0DMM9
Molecular weight:: 34195.96

Reactions

3,4-Dihydroxy-tamoxifen → {5-[(1E)-1-{4-[2-(dimethylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]-2-hydroxyphenyl}oxidanesulfonic acid	details

Showing metabocard for 3,4-Dihydroxy-tamoxifen (HMDB0061087)

MOL for HMDB0061087 (3,4-Dihydroxy-tamoxifen)

3D MOL for HMDB0061087 (3,4-Dihydroxy-tamoxifen)

3D SDF for HMDB0061087 (3,4-Dihydroxy-tamoxifen)

3D-SDF for HMDB0061087 (3,4-Dihydroxy-tamoxifen)

PDB for HMDB0061087 (3,4-Dihydroxy-tamoxifen)

3D PDB for HMDB0061087 (3,4-Dihydroxy-tamoxifen)

SMILES for HMDB0061087 (3,4-Dihydroxy-tamoxifen)

INCHI for HMDB0061087 (3,4-Dihydroxy-tamoxifen)

Structure for HMDB0061087 (3,4-Dihydroxy-tamoxifen)

3D Structure for HMDB0061087 (3,4-Dihydroxy-tamoxifen)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions

Reactions

Reactions