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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-09 16:15:15 UTC

Update Date

2019-07-23 07:15:40 UTC

HMDB ID

HMDB0061051

Secondary Accession Numbers

HMDB61051

Metabolite Identification

Common Name

N-desmethyltoremifene

Description

N-desmethyltoremifene 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. N-desmethyltoremifene is a metabolite of toremifene. N-desmethyltoremifene is a very strong basic compound (based on its pKa). Toremifene citrate is an oral selective estrogen receptor modulator (SERM) which helps oppose the actions of estrogen in the body. Licensed in the United States under the brand name Fareston, toremifene citrate is FDA-approved for use in advanced breast cancer. It is also being evaluated for prevention of prostate cancer under the brand name Acapodene.

Structure

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

  Mrv0541 07091309152D          

 28 30  0  0  0  0            999 V2000
    5.0013   -0.4125    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
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    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
    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
   -2.8579    2.4750    0.0000 Cl  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
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 14 12  1  0  0  0  0
 15 13  2  0  0  0  0
 17 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20  8  2  0  0  0  0
 20  9  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  1  0  0  0  0
 24 20  1  0  0  0  0
 25 21  1  0  0  0  0
 25 22  1  0  0  0  0
 25 24  2  0  0  0  0
 26 17  1  0  0  0  0
 27  1  1  0  0  0  0
 27 18  1  0  0  0  0
 28 19  1  0  0  0  0
 28 23  1  0  0  0  0
M  END

HMDB0061051
     RDKit          3D
N-desmethyltoremifene
 54 56  0  0  0  0  0  0  0  0999 V2000
    6.5732   -1.1117   -1.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2321   -1.6232    0.2005 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9166   -1.2764    0.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7740    0.1996    0.9784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5642    0.6117    1.4319 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3005    0.6500    0.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8192    0.2277   -0.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4797    0.3134   -0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4398    0.8409    0.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8638    0.9113   -0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4386   -0.1436   -0.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8679   -0.2004   -0.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5004   -1.2924   -0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2179   -1.5223   -0.4543 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7195   -1.4289   -0.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7786   -2.1598   -1.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1354   -3.3712   -2.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3912   -3.8718   -1.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2953   -3.1658    0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9600   -1.9573    0.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5943    2.1380    0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0086    3.3289   -0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5684    4.5639    0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7824    4.5743    0.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3878    3.4090    1.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7967    2.1942    0.8873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059    1.2788    1.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3342    1.1838    1.8577 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3353   -1.7676   -1.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6631   -1.0797   -1.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0411   -0.1214   -0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9477   -1.4449    0.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1498   -1.5903   -0.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7582   -1.8023    1.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1801    0.7876    0.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5328    0.3852    1.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5407   -0.1813   -0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1654   -0.0381   -1.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3943    0.7335   -1.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8461   -0.5928   -2.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3252   -1.0924    0.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9403   -2.2433   -0.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3598   -1.7842   -2.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1854   -3.9476   -2.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1427   -4.8239   -1.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2976   -3.5808    0.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8572   -1.4577    1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0381    3.3241   -0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0885    5.5012   -0.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2579    5.5534    0.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3604    3.4651    1.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2780    1.2668    1.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7171    1.6915    2.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6406    1.5394    2.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  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
 11 12  1  0
 12 13  1  0
 13 14  1  0
 11 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 10 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
  9 27  1  0
 27 28  2  0
 28  6  1  0
 20 15  1  0
 26 21  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  7 37  1  0
  8 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 27 53  1  0
 28 54  1  0
M  END

  Mrv0541 07091309152D          

 28 30  0  0  0  0            999 V2000
    5.0013   -0.4125    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
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    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
    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
   -2.8579    2.4750    0.0000 Cl  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
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 14 12  1  0  0  0  0
 15 13  2  0  0  0  0
 17 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20  8  2  0  0  0  0
 20  9  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  1  0  0  0  0
 24 20  1  0  0  0  0
 25 21  1  0  0  0  0
 25 22  1  0  0  0  0
 25 24  2  0  0  0  0
 26 17  1  0  0  0  0
 27  1  1  0  0  0  0
 27 18  1  0  0  0  0
 28 19  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061051

> <DATABASE_NAME>
hmdb

> <SMILES>
CNCCOC1=CC=C(C=C1)C(=C(\CCCl)C1=CC=CC=C1)\C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H26ClNO/c1-27-18-19-28-23-14-12-22(13-15-23)25(21-10-6-3-7-11-21)24(16-17-26)20-8-4-2-5-9-20/h2-15,27H,16-19H2,1H3/b25-24-

> <INCHI_KEY>
WKJKBQYEFAFHCY-IZHYLOQSSA-N

> <FORMULA>
C25H26ClNO

> <MOLECULAR_WEIGHT>
391.933

> <EXACT_MASS>
391.170292166

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
44.62458717176967

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{4-[(1Z)-4-chloro-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)(methyl)amine

> <ALOGPS_LOGP>
5.76

> <JCHEM_LOGP>
5.8860872576666665

> <ALOGPS_LOGS>
-6.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.510008529854673

> <JCHEM_POLAR_SURFACE_AREA>
21.259999999999998

> <JCHEM_REFRACTIVITY>
128.11579999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.72e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{4-[(1Z)-4-chloro-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)(methyl)amine

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0061051
     RDKit          3D
N-desmethyltoremifene
 54 56  0  0  0  0  0  0  0  0999 V2000
    6.5732   -1.1117   -1.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2321   -1.6232    0.2005 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9166   -1.2764    0.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7740    0.1996    0.9784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5642    0.6117    1.4319 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3005    0.6500    0.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8192    0.2277   -0.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4797    0.3134   -0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4398    0.8409    0.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8638    0.9113   -0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4386   -0.1436   -0.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8679   -0.2004   -0.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5004   -1.2924   -0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2179   -1.5223   -0.4543 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7195   -1.4289   -0.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7786   -2.1598   -1.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1354   -3.3712   -2.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3912   -3.8718   -1.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2953   -3.1658    0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9600   -1.9573    0.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5943    2.1380    0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0086    3.3289   -0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5684    4.5639    0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7824    4.5743    0.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3878    3.4090    1.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7967    2.1942    0.8873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059    1.2788    1.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3342    1.1838    1.8577 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3353   -1.7676   -1.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6631   -1.0797   -1.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0411   -0.1214   -0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9477   -1.4449    0.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1498   -1.5903   -0.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7582   -1.8023    1.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1801    0.7876    0.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5328    0.3852    1.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5407   -0.1813   -0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1654   -0.0381   -1.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3943    0.7335   -1.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8461   -0.5928   -2.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3252   -1.0924    0.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9403   -2.2433   -0.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3598   -1.7842   -2.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1854   -3.9476   -2.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1427   -4.8239   -1.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2976   -3.5808    0.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8572   -1.4577    1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0381    3.3241   -0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0885    5.5012   -0.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2579    5.5534    0.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3604    3.4651    1.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2780    1.2668    1.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7171    1.6915    2.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6406    1.5394    2.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  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
 11 12  1  0
 12 13  1  0
 13 14  1  0
 11 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 10 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
  9 27  1  0
 27 28  2  0
 28  6  1  0
 20 15  1  0
 26 21  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  7 37  1  0
  8 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 27 53  1  0
 28 54  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       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001   3.850   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       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   26 Cl   UNK     0      -5.335   4.620   0.000  0.00  0.00          Cl+0
HETATM   27  N   UNK     0       8.002   0.000   0.000  0.00  0.00           N+0
HETATM   28  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
CONECT    1   27                                                            
CONECT    2    4    5                                                       
CONECT    3    6    7                                                       
CONECT    4    2    8                                                       
CONECT    5    2    9                                                       
CONECT    6    3   10                                                       
CONECT    7    3   11                                                       
CONECT    8    4   20                                                       
CONECT    9    5   20                                                       
CONECT   10    6   21                                                       
CONECT   11    7   21                                                       
CONECT   12   14   22                                                       
CONECT   13   15   22                                                       
CONECT   14   12   23                                                       
CONECT   15   13   23                                                       
CONECT   16   17   24                                                       
CONECT   17   16   26                                                       
CONECT   18   19   27                                                       
CONECT   19   18   28                                                       
CONECT   20    8    9   24                                                  
CONECT   21   10   11   25                                                  
CONECT   22   12   13   25                                                  
CONECT   23   14   15   28                                                  
CONECT   24   16   20   25                                                  
CONECT   25   21   22   24                                                  
CONECT   26   17                                                            
CONECT   27    1   18                                                       
CONECT   28   19   23                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0061051
HETATM    1  C1  UNL     1       6.573  -1.112  -1.091  1.00  0.00           C  
HETATM    2  N1  UNL     1       6.232  -1.623   0.200  1.00  0.00           N  
HETATM    3  C2  UNL     1       4.917  -1.276   0.669  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.774   0.200   0.978  1.00  0.00           C  
HETATM    5  O1  UNL     1       3.564   0.612   1.432  1.00  0.00           O  
HETATM    6  C4  UNL     1       2.301   0.650   0.984  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.819   0.228  -0.230  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.480   0.313  -0.582  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.440   0.841   0.301  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.864   0.911  -0.039  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.439  -0.144  -0.558  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.868  -0.200  -0.953  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.500  -1.292  -0.137  1.00  0.00           C  
HETATM   14 CL1  UNL     1      -6.218  -1.522  -0.454  1.00  0.00          CL  
HETATM   15  C12 UNL     1      -1.720  -1.429  -0.747  1.00  0.00           C  
HETATM   16  C13 UNL     1      -1.779  -2.160  -1.893  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.135  -3.371  -2.069  1.00  0.00           C  
HETATM   18  C15 UNL     1      -0.391  -3.872  -1.027  1.00  0.00           C  
HETATM   19  C16 UNL     1      -0.295  -3.166   0.171  1.00  0.00           C  
HETATM   20  C17 UNL     1      -0.960  -1.957   0.292  1.00  0.00           C  
HETATM   21  C18 UNL     1      -2.594   2.138   0.242  1.00  0.00           C  
HETATM   22  C19 UNL     1      -2.009   3.329  -0.154  1.00  0.00           C  
HETATM   23  C20 UNL     1      -2.568   4.564   0.063  1.00  0.00           C  
HETATM   24  C21 UNL     1      -3.782   4.574   0.716  1.00  0.00           C  
HETATM   25  C22 UNL     1      -4.388   3.409   1.122  1.00  0.00           C  
HETATM   26  C23 UNL     1      -3.797   2.194   0.887  1.00  0.00           C  
HETATM   27  C24 UNL     1       0.006   1.279   1.533  1.00  0.00           C  
HETATM   28  C25 UNL     1       1.334   1.184   1.858  1.00  0.00           C  
HETATM   29  H1  UNL     1       7.335  -1.768  -1.608  1.00  0.00           H  
HETATM   30  H2  UNL     1       5.663  -1.080  -1.734  1.00  0.00           H  
HETATM   31  H3  UNL     1       7.041  -0.121  -0.980  1.00  0.00           H  
HETATM   32  H4  UNL     1       6.948  -1.445   0.931  1.00  0.00           H  
HETATM   33  H5  UNL     1       4.150  -1.590  -0.037  1.00  0.00           H  
HETATM   34  H6  UNL     1       4.758  -1.802   1.641  1.00  0.00           H  
HETATM   35  H7  UNL     1       5.180   0.788   0.102  1.00  0.00           H  
HETATM   36  H8  UNL     1       5.533   0.385   1.801  1.00  0.00           H  
HETATM   37  H9  UNL     1       2.541  -0.181  -0.939  1.00  0.00           H  
HETATM   38  H10 UNL     1       0.165  -0.038  -1.561  1.00  0.00           H  
HETATM   39  H11 UNL     1      -4.394   0.733  -1.015  1.00  0.00           H  
HETATM   40  H12 UNL     1      -3.846  -0.593  -2.023  1.00  0.00           H  
HETATM   41  H13 UNL     1      -4.325  -1.092   0.936  1.00  0.00           H  
HETATM   42  H14 UNL     1      -3.940  -2.243  -0.340  1.00  0.00           H  
HETATM   43  H15 UNL     1      -2.360  -1.784  -2.723  1.00  0.00           H  
HETATM   44  H16 UNL     1      -1.185  -3.948  -2.976  1.00  0.00           H  
HETATM   45  H17 UNL     1       0.143  -4.824  -1.097  1.00  0.00           H  
HETATM   46  H18 UNL     1       0.298  -3.581   0.970  1.00  0.00           H  
HETATM   47  H19 UNL     1      -0.857  -1.458   1.240  1.00  0.00           H  
HETATM   48  H20 UNL     1      -1.038   3.324  -0.676  1.00  0.00           H  
HETATM   49  H21 UNL     1      -2.088   5.501  -0.257  1.00  0.00           H  
HETATM   50  H22 UNL     1      -4.258   5.553   0.904  1.00  0.00           H  
HETATM   51  H23 UNL     1      -5.360   3.465   1.640  1.00  0.00           H  
HETATM   52  H24 UNL     1      -4.278   1.267   1.230  1.00  0.00           H  
HETATM   53  H25 UNL     1      -0.717   1.692   2.218  1.00  0.00           H  
HETATM   54  H26 UNL     1       1.641   1.539   2.837  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   32
CONECT    3    4   33   34
CONECT    4    5   35   36
CONECT    5    6
CONECT    6    7    7   28
CONECT    7    8   37
CONECT    8    9    9   38
CONECT    9   10   27
CONECT   10   11   11   21
CONECT   11   12   15
CONECT   12   13   39   40
CONECT   13   14   41   42
CONECT   15   16   16   20
CONECT   16   17   43
CONECT   17   18   18   44
CONECT   18   19   45
CONECT   19   20   20   46
CONECT   20   47
CONECT   21   22   22   26
CONECT   22   23   48
CONECT   23   24   24   49
CONECT   24   25   50
CONECT   25   26   26   51
CONECT   26   52
CONECT   27   28   28   53
CONECT   28   54
END

HMDB0061051
     RDKit          3D
N-desmethyltoremifene
 54 56  0  0  0  0  0  0  0  0999 V2000
    6.5732   -1.1117   -1.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2321   -1.6232    0.2005 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9166   -1.2764    0.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7740    0.1996    0.9784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5642    0.6117    1.4319 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3005    0.6500    0.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8192    0.2277   -0.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4797    0.3134   -0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4398    0.8409    0.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8638    0.9113   -0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4386   -0.1436   -0.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8679   -0.2004   -0.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5004   -1.2924   -0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2179   -1.5223   -0.4543 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7195   -1.4289   -0.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7786   -2.1598   -1.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1354   -3.3712   -2.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3912   -3.8718   -1.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2953   -3.1658    0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9600   -1.9573    0.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5943    2.1380    0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0086    3.3289   -0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5684    4.5639    0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7824    4.5743    0.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3878    3.4090    1.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7967    2.1942    0.8873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059    1.2788    1.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3342    1.1838    1.8577 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3353   -1.7676   -1.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6631   -1.0797   -1.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0411   -0.1214   -0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9477   -1.4449    0.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1498   -1.5903   -0.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7582   -1.8023    1.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1801    0.7876    0.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5328    0.3852    1.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5407   -0.1813   -0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1654   -0.0381   -1.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3943    0.7335   -1.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8461   -0.5928   -2.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3252   -1.0924    0.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9403   -2.2433   -0.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3598   -1.7842   -2.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1854   -3.9476   -2.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1427   -4.8239   -1.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2976   -3.5808    0.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8572   -1.4577    1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0381    3.3241   -0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0885    5.5012   -0.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2579    5.5534    0.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3604    3.4651    1.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2780    1.2668    1.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7171    1.6915    2.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6406    1.5394    2.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  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
 11 12  1  0
 12 13  1  0
 13 14  1  0
 11 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 10 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
  9 27  1  0
 27 28  2  0
 28  6  1  0
 20 15  1  0
 26 21  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  7 37  1  0
  8 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 27 53  1  0
 28 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-Demethyltoremifene	HMDB
N-Desmethyltoremifene, (e)-isomer	HMDB

Chemical Formula

C₂₅H₂₆ClNO

Average Molecular Weight

391.933

Monoisotopic Molecular Weight

391.170292166

IUPAC Name

(2-{4-[(1Z)-4-chloro-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)(methyl)amine

Traditional Name

(2-{4-[(1Z)-4-chloro-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)(methyl)amine

CAS Registry Number

Not Available

SMILES

CNCCOC1=CC=C(C=C1)C(=C(\CCCl)C1=CC=CC=C1)\C1=CC=CC=C1

InChI Identifier

InChI=1S/C25H26ClNO/c1-27-18-19-28-23-14-12-22(13-15-23)25(21-10-6-3-7-11-21)24(16-17-26)20-8-4-2-5-9-20/h2-15,27H,16-19H2,1H3/b25-24-

InChI Key

WKJKBQYEFAFHCY-IZHYLOQSSA-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
Phenoxy compound
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Secondary amine
Ether
Secondary aliphatic amine
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Alkyl halide
Hydrocarbon derivative
Alkyl chloride
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: HMDB0061051)

Organ

Kidney (HMDB: HMDB0061051)
Liver (HMDB: HMDB0061051)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0061051)

Cellular substructure

Cytoplasm (HMDB: HMDB0061051)
Membrane (HMDB: HMDB0061051)

Source

Endogenous

Endogenous (HMDB: HMDB0061051)

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	0.00017 g/L	ALOGPS
logP	5.76	ALOGPS
logP	5.89	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Basic)	9.51	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	21.26 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	128.12 m³·mol⁻¹	ChemAxon
Polarizability	44.62 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
DeepCCS	[M+H]+	196.848	30932474
DeepCCS	[M-H]-	194.261	30932474
DeepCCS	[M-2H]-	228.782	30932474
DeepCCS	[M+Na]+	204.496	30932474
AllCCS	[M+H]+	196.8	32859911
AllCCS	[M+H-H2O]+	194.0	32859911
AllCCS	[M+NH4]+	199.3	32859911
AllCCS	[M+Na]+	200.0	32859911
AllCCS	[M-H]-	193.7	32859911
AllCCS	[M+Na-2H]-	193.2	32859911
AllCCS	[M+HCOO]-	192.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-desmethyltoremifene	CNCCOC1=CC=C(C=C1)C(=C(\CCCl)C1=CC=CC=C1)\C1=CC=CC=C1	4141.4	Standard polar	33892256
N-desmethyltoremifene	CNCCOC1=CC=C(C=C1)C(=C(\CCCl)C1=CC=CC=C1)\C1=CC=CC=C1	3062.4	Standard non polar	33892256
N-desmethyltoremifene	CNCCOC1=CC=C(C=C1)C(=C(\CCCl)C1=CC=CC=C1)\C1=CC=CC=C1	3014.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-desmethyltoremifene,1TMS,isomer #1	CN(CCOC1=CC=C(/C(=C(/CCCl)C2=CC=CC=C2)C2=CC=CC=C2)C=C1)[Si](C)(C)C	3412.7	Semi standard non polar	33892256
N-desmethyltoremifene,1TMS,isomer #1	CN(CCOC1=CC=C(/C(=C(/CCCl)C2=CC=CC=C2)C2=CC=CC=C2)C=C1)[Si](C)(C)C	3216.4	Standard non polar	33892256
N-desmethyltoremifene,1TMS,isomer #1	CN(CCOC1=CC=C(/C(=C(/CCCl)C2=CC=CC=C2)C2=CC=CC=C2)C=C1)[Si](C)(C)C	4015.2	Standard polar	33892256
N-desmethyltoremifene,1TBDMS,isomer #1	CN(CCOC1=CC=C(/C(=C(/CCCl)C2=CC=CC=C2)C2=CC=CC=C2)C=C1)[Si](C)(C)C(C)(C)C	3624.3	Semi standard non polar	33892256
N-desmethyltoremifene,1TBDMS,isomer #1	CN(CCOC1=CC=C(/C(=C(/CCCl)C2=CC=CC=C2)C2=CC=CC=C2)C=C1)[Si](C)(C)C(C)(C)C	3396.4	Standard non polar	33892256
N-desmethyltoremifene,1TBDMS,isomer #1	CN(CCOC1=CC=C(/C(=C(/CCCl)C2=CC=CC=C2)C2=CC=CC=C2)C=C1)[Si](C)(C)C(C)(C)C	4055.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-desmethyltoremifene GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9033000000-3948160a9f73f997e92a	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-desmethyltoremifene 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 - N-desmethyltoremifene 10V, Positive-QTOF	splash10-0006-1119000000-7fe104edfdaaacaf8b96	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-desmethyltoremifene 20V, Positive-QTOF	splash10-0a4i-9237000000-c914a2d48019610106d4	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-desmethyltoremifene 40V, Positive-QTOF	splash10-0a4l-7091000000-c50fa529f1f94d67648e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-desmethyltoremifene 10V, Negative-QTOF	splash10-0006-1009000000-68ba93a0d04446c5d4c1	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-desmethyltoremifene 20V, Negative-QTOF	splash10-001l-1029000000-f0d5f189dbdcb8eb7525	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-desmethyltoremifene 40V, Negative-QTOF	splash10-001i-6189000000-b4470fdb0dda4e06d65b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-desmethyltoremifene 10V, Negative-QTOF	splash10-0006-1009000000-c63f847dc3e5831b77e3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-desmethyltoremifene 20V, Negative-QTOF	splash10-001l-9038000000-013adbca58f359999630	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-desmethyltoremifene 40V, Negative-QTOF	splash10-0002-0094000000-6e0338f47c66abc25cef	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-desmethyltoremifene 10V, Positive-QTOF	splash10-0006-0009000000-f75a20bf7b62259d06fc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-desmethyltoremifene 20V, Positive-QTOF	splash10-0006-0049000000-210bbd22f64b6df7e4e8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-desmethyltoremifene 40V, Positive-QTOF	splash10-015c-1951000000-14f8d51171c4453b945d	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

3035212

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 N-desmethyltoremifene (HMDB0061051)

MOL for HMDB0061051 (N-desmethyltoremifene)

3D MOL for HMDB0061051 (N-desmethyltoremifene)

3D SDF for HMDB0061051 (N-desmethyltoremifene)

3D-SDF for HMDB0061051 (N-desmethyltoremifene)

PDB for HMDB0061051 (N-desmethyltoremifene)

3D PDB for HMDB0061051 (N-desmethyltoremifene)

SMILES for HMDB0061051 (N-desmethyltoremifene)

INCHI for HMDB0061051 (N-desmethyltoremifene)

Structure for HMDB0061051 (N-desmethyltoremifene)

3D Structure for HMDB0061051 (N-desmethyltoremifene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra