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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-06-15 18:03:56 UTC

Update Date

2019-07-23 07:14:42 UTC

HMDB ID

HMDB0060615

Secondary Accession Numbers

HMDB60615

Metabolite Identification

Common Name

Norendoxifen

Description

Norendoxifen 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 06151311032D          

 27 29  0  0  0  0            999 V2000
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
    1.4289   -1.6500    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   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    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
    2.1434   -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
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   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
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    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
    0.0000    0.0000    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
    0.7145    1.2375    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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 15 20  1  0  0  0  0
 20 21  2  0  0  0  0
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  3 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
M  END

HMDB0060615
     RDKit          3D
Norendoxifen
 52 54  0  0  0  0  0  0  0  0999 V2000
   -4.4795   -1.0563    0.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7183   -0.3076   -0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2451   -0.5162   -0.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4458    0.4712   -0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9189    1.8636    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8668    2.2130    1.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3095    3.5309    1.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7839    4.5356    0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1963    5.8511    0.5108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8355    4.1680   -0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3997    2.8718   -0.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0270    0.3254   -0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6652    0.9695    1.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0448    0.9141    1.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8125    0.2052    0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1756    0.1938    0.4184 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1344   -0.4514   -0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5248   -0.2010    0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5190   -0.8617   -0.5647 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1661   -0.4426   -0.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7704   -0.3761   -0.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6972   -1.8757   -0.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7571   -2.4055    0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2603   -3.6940    0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7284   -4.4590   -0.8324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6663   -3.9454   -1.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1384   -2.6530   -1.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3869   -1.5580    0.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8224   -1.7751    1.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8456   -0.3299    1.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0011   -0.8096   -1.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0430    0.7351   -0.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2781    1.4323    1.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0674    3.7670    1.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9935    6.1855   -0.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4303    4.9739   -1.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6511    2.6240   -1.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1316    1.5540    1.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5618    1.4148    1.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9484   -1.5424   -0.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1846   -0.1032   -1.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7383    0.8862    0.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5873   -0.4849    1.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123   -1.3882   -0.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7542   -0.9974   -1.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2742   -0.8742   -1.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4008   -1.8187    1.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4684   -4.1357    0.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3564   -5.4753   -0.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0248   -4.5465   -2.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8700   -2.2917   -2.1694 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
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  5  6  2  0
  6  7  1  0
  7  8  2  0
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  8 10  1  0
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 16 17  1  0
 17 18  1  0
 18 19  1  0
 15 20  1  0
 20 21  2  0
  3 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 11  5  1  0
 21 12  1  0
 27 22  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  6 33  1  0
  7 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 13 38  1  0
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 21 47  1  0
 23 48  1  0
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 25 50  1  0
 26 51  1  0
 27 52  1  0
M  END


  Mrv0541 06151311032D          

 27 29  0  0  0  0            999 V2000
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
    1.4289   -1.6500    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   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    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
    2.1434   -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
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   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
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    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
    0.0000    0.0000    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
    0.7145    1.2375    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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 22 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060615

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H25NO2/c1-2-23(18-6-4-3-5-7-18)24(19-8-12-21(26)13-9-19)20-10-14-22(15-11-20)27-17-16-25/h3-15,26H,2,16-17,25H2,1H3/b24-23-

> <INCHI_KEY>
YCQBLTPGQSYLHD-VHXPQNKSSA-N

> <FORMULA>
C24H25NO2

> <MOLECULAR_WEIGHT>
359.4608

> <EXACT_MASS>
359.188529049

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
41.256058962144806

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(1Z)-1-[4-(2-aminoethoxy)phenyl]-2-phenylbut-1-en-1-yl]phenol

> <ALOGPS_LOGP>
5.11

> <JCHEM_LOGP>
4.649480762240414

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.618213122211367

> <JCHEM_PKA_STRONGEST_BASIC>
9.013106283298727

> <JCHEM_POLAR_SURFACE_AREA>
55.480000000000004

> <JCHEM_REFRACTIVITY>
120.34240000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1Z)-1-[4-(2-aminoethoxy)phenyl]-2-phenylbut-1-en-1-yl]phenol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060615
     RDKit          3D
Norendoxifen
 52 54  0  0  0  0  0  0  0  0999 V2000
   -4.4795   -1.0563    0.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7183   -0.3076   -0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2451   -0.5162   -0.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4458    0.4712   -0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9189    1.8636    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8668    2.2130    1.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3095    3.5309    1.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7839    4.5356    0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1963    5.8511    0.5108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8355    4.1680   -0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3997    2.8718   -0.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0270    0.3254   -0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6652    0.9695    1.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0448    0.9141    1.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8125    0.2052    0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1756    0.1938    0.4184 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1344   -0.4514   -0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5248   -0.2010    0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5190   -0.8617   -0.5647 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1661   -0.4426   -0.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7704   -0.3761   -0.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6972   -1.8757   -0.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7571   -2.4055    0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2603   -3.6940    0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7284   -4.4590   -0.8324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6663   -3.9454   -1.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1384   -2.6530   -1.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3869   -1.5580    0.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8224   -1.7751    1.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8456   -0.3299    1.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0011   -0.8096   -1.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0430    0.7351   -0.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2781    1.4323    1.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0674    3.7670    1.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9935    6.1855   -0.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4303    4.9739   -1.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6511    2.6240   -1.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1316    1.5540    1.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5618    1.4148    1.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9484   -1.5424   -0.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1846   -0.1032   -1.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7383    0.8862    0.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5873   -0.4849    1.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123   -1.3882   -0.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9175   -0.3096   -1.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7542   -0.9974   -1.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2742   -0.8742   -1.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4008   -1.8187    1.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4684   -4.1357    0.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3564   -5.4753   -0.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0248   -4.5465   -2.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8700   -2.2917   -2.1694 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
  8 10  1  0
 10 11  2  0
  4 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
 15 20  1  0
 20 21  2  0
  3 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 11  5  1  0
 21 12  1  0
 27 22  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  6 33  1  0
  7 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 13 38  1  0
 14 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 27 52  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      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -3.080   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  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       9.336   3.850   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   1.540   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  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   22                                                  
CONECT    4    3    5   12                                                  
CONECT    5    4    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10    5                                                       
CONECT   12    4   13   21                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   15   21                                                       
CONECT   21   20   12                                                       
CONECT   22    3   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0060615
HETATM    1  C1  UNL     1      -4.479  -1.056   0.678  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.718  -0.308  -0.381  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.245  -0.516  -0.302  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.446   0.471  -0.079  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.919   1.864   0.121  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.867   2.213   1.050  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.310   3.531   1.201  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.784   4.536   0.392  1.00  0.00           C  
HETATM    9  O1  UNL     1      -3.196   5.851   0.511  1.00  0.00           O  
HETATM   10  C9  UNL     1      -1.835   4.168  -0.533  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.400   2.872  -0.682  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.027   0.325  -0.030  1.00  0.00           C  
HETATM   13  C12 UNL     1       0.665   0.970   1.003  1.00  0.00           C  
HETATM   14  C13 UNL     1       2.045   0.914   1.134  1.00  0.00           C  
HETATM   15  C14 UNL     1       2.813   0.205   0.224  1.00  0.00           C  
HETATM   16  O2  UNL     1       4.176   0.194   0.418  1.00  0.00           O  
HETATM   17  C15 UNL     1       5.134  -0.451  -0.358  1.00  0.00           C  
HETATM   18  C16 UNL     1       6.525  -0.201   0.226  1.00  0.00           C  
HETATM   19  N1  UNL     1       7.519  -0.862  -0.565  1.00  0.00           N  
HETATM   20  C17 UNL     1       2.166  -0.443  -0.816  1.00  0.00           C  
HETATM   21  C18 UNL     1       0.770  -0.376  -0.934  1.00  0.00           C  
HETATM   22  C19 UNL     1      -1.697  -1.876  -0.437  1.00  0.00           C  
HETATM   23  C20 UNL     1      -0.757  -2.405   0.412  1.00  0.00           C  
HETATM   24  C21 UNL     1      -0.260  -3.694   0.232  1.00  0.00           C  
HETATM   25  C22 UNL     1      -0.728  -4.459  -0.832  1.00  0.00           C  
HETATM   26  C23 UNL     1      -1.666  -3.945  -1.689  1.00  0.00           C  
HETATM   27  C24 UNL     1      -2.138  -2.653  -1.475  1.00  0.00           C  
HETATM   28  H1  UNL     1      -5.387  -1.558   0.273  1.00  0.00           H  
HETATM   29  H2  UNL     1      -3.822  -1.775   1.226  1.00  0.00           H  
HETATM   30  H3  UNL     1      -4.846  -0.330   1.429  1.00  0.00           H  
HETATM   31  H4  UNL     1      -4.001  -0.810  -1.374  1.00  0.00           H  
HETATM   32  H5  UNL     1      -4.043   0.735  -0.392  1.00  0.00           H  
HETATM   33  H6  UNL     1      -3.278   1.432   1.706  1.00  0.00           H  
HETATM   34  H7  UNL     1      -4.067   3.767   1.954  1.00  0.00           H  
HETATM   35  H8  UNL     1      -3.994   6.186  -0.050  1.00  0.00           H  
HETATM   36  H9  UNL     1      -1.430   4.974  -1.166  1.00  0.00           H  
HETATM   37  H10 UNL     1      -0.651   2.624  -1.421  1.00  0.00           H  
HETATM   38  H11 UNL     1       0.132   1.554   1.766  1.00  0.00           H  
HETATM   39  H12 UNL     1       2.562   1.415   1.939  1.00  0.00           H  
HETATM   40  H13 UNL     1       4.948  -1.542  -0.343  1.00  0.00           H  
HETATM   41  H14 UNL     1       5.185  -0.103  -1.416  1.00  0.00           H  
HETATM   42  H15 UNL     1       6.738   0.886   0.191  1.00  0.00           H  
HETATM   43  H16 UNL     1       6.587  -0.485   1.294  1.00  0.00           H  
HETATM   44  H17 UNL     1       8.212  -1.388  -0.022  1.00  0.00           H  
HETATM   45  H18 UNL     1       7.918  -0.310  -1.340  1.00  0.00           H  
HETATM   46  H19 UNL     1       2.754  -0.997  -1.530  1.00  0.00           H  
HETATM   47  H20 UNL     1       0.274  -0.874  -1.752  1.00  0.00           H  
HETATM   48  H21 UNL     1      -0.401  -1.819   1.239  1.00  0.00           H  
HETATM   49  H22 UNL     1       0.468  -4.136   0.871  1.00  0.00           H  
HETATM   50  H23 UNL     1      -0.356  -5.475  -1.000  1.00  0.00           H  
HETATM   51  H24 UNL     1      -2.025  -4.546  -2.514  1.00  0.00           H  
HETATM   52  H25 UNL     1      -2.870  -2.292  -2.169  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   31   32
CONECT    3    4    4   22
CONECT    4    5   12
CONECT    5    6    6   11
CONECT    6    7   33
CONECT    7    8    8   34
CONECT    8    9   10
CONECT    9   35
CONECT   10   11   11   36
CONECT   11   37
CONECT   12   13   13   21
CONECT   13   14   38
CONECT   14   15   15   39
CONECT   15   16   20
CONECT   16   17
CONECT   17   18   40   41
CONECT   18   19   42   43
CONECT   19   44   45
CONECT   20   21   21   46
CONECT   21   47
CONECT   22   23   23   27
CONECT   23   24   48
CONECT   24   25   25   49
CONECT   25   26   50
CONECT   26   27   27   51
CONECT   27   52
END

HMDB0060615
     RDKit          3D
Norendoxifen
 52 54  0  0  0  0  0  0  0  0999 V2000
   -4.4795   -1.0563    0.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7183   -0.3076   -0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2451   -0.5162   -0.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4458    0.4712   -0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9189    1.8636    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8668    2.2130    1.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3095    3.5309    1.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7839    4.5356    0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1963    5.8511    0.5108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8355    4.1680   -0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3997    2.8718   -0.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0270    0.3254   -0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6652    0.9695    1.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0448    0.9141    1.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8125    0.2052    0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1756    0.1938    0.4184 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1344   -0.4514   -0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5248   -0.2010    0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5190   -0.8617   -0.5647 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1661   -0.4426   -0.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7704   -0.3761   -0.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6972   -1.8757   -0.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7571   -2.4055    0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2603   -3.6940    0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7284   -4.4590   -0.8324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6663   -3.9454   -1.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1384   -2.6530   -1.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3869   -1.5580    0.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8224   -1.7751    1.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8456   -0.3299    1.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0011   -0.8096   -1.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0430    0.7351   -0.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2781    1.4323    1.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0674    3.7670    1.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9935    6.1855   -0.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4303    4.9739   -1.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6511    2.6240   -1.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1316    1.5540    1.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5618    1.4148    1.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9484   -1.5424   -0.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1846   -0.1032   -1.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7383    0.8862    0.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5873   -0.4849    1.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123   -1.3882   -0.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9175   -0.3096   -1.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7542   -0.9974   -1.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2742   -0.8742   -1.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4008   -1.8187    1.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4684   -4.1357    0.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3564   -5.4753   -0.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0248   -4.5465   -2.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8700   -2.2917   -2.1694 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
  8 10  1  0
 10 11  2  0
  4 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
 15 20  1  0
 20 21  2  0
  3 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 11  5  1  0
 21 12  1  0
 27 22  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  6 33  1  0
  7 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 13 38  1  0
 14 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 27 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N,N-Didesmethyl-4-hydroxytamoxifen	MeSH

Chemical Formula

C₂₄H₂₅NO₂

Average Molecular Weight

359.4608

Monoisotopic Molecular Weight

359.188529049

IUPAC Name

4-[(1Z)-1-[4-(2-aminoethoxy)phenyl]-2-phenylbut-1-en-1-yl]phenol

Traditional Name

4-[(1Z)-1-[4-(2-aminoethoxy)phenyl]-2-phenylbut-1-en-1-yl]phenol

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C24H25NO2/c1-2-23(18-6-4-3-5-7-18)24(19-8-12-21(26)13-9-19)20-10-14-22(15-11-20)27-17-16-25/h3-15,26H,2,16-17,25H2,1H3/b24-23-

InChI Key

YCQBLTPGQSYLHD-VHXPQNKSSA-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
Phenoxy compound
Phenol ether
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Ether
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organic nitrogen compound
Organopnictogen compound
Organic oxygen compound
Amine
Primary amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Kidney (HMDB: HMDB0060615)
Liver (HMDB: HMDB0060615)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060615)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060615)

Cellular substructure

Cytoplasm (HMDB: HMDB0060615)
Membrane (HMDB: HMDB0060615)

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	0.0014 g/L	ALOGPS
logP	5.11	ALOGPS
logP	4.65	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	9.62	ChemAxon
pKa (Strongest Basic)	9.01	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	55.48 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	120.34 m³·mol⁻¹	ChemAxon
Polarizability	41.26 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	185.109	31661259
DarkChem	[M-H]-	188.947	31661259
DeepCCS	[M+H]+	191.034	30932474
DeepCCS	[M-H]-	188.676	30932474
DeepCCS	[M-2H]-	222.916	30932474
DeepCCS	[M+Na]+	198.144	30932474
AllCCS	[M+H]+	190.6	32859911
AllCCS	[M+H-H2O]+	187.6	32859911
AllCCS	[M+NH4]+	193.5	32859911
AllCCS	[M+Na]+	194.3	32859911
AllCCS	[M-H]-	192.7	32859911
AllCCS	[M+Na-2H]-	192.4	32859911
AllCCS	[M+HCOO]-	192.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Norendoxifen	CC\C(=C(/C1=CC=C(O)C=C1)C1=CC=C(OCCN)C=C1)C1=CC=CC=C1	4205.2	Standard polar	33892256
Norendoxifen	CC\C(=C(/C1=CC=C(O)C=C1)C1=CC=C(OCCN)C=C1)C1=CC=CC=C1	2867.3	Standard non polar	33892256
Norendoxifen	CC\C(=C(/C1=CC=C(O)C=C1)C1=CC=C(OCCN)C=C1)C1=CC=CC=C1	3062.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Norendoxifen,1TMS,isomer #1	CC/C(=C(/C1=CC=C(OCCN)C=C1)C1=CC=C(O[Si](C)(C)C)C=C1)C1=CC=CC=C1	3358.2	Semi standard non polar	33892256
Norendoxifen,1TMS,isomer #2	CC/C(=C(\C1=CC=C(O)C=C1)C1=CC=C(OCCN[Si](C)(C)C)C=C1)C1=CC=CC=C1	3470.7	Semi standard non polar	33892256
Norendoxifen,2TMS,isomer #1	CC/C(=C(/C1=CC=C(OCCN[Si](C)(C)C)C=C1)C1=CC=C(O[Si](C)(C)C)C=C1)C1=CC=CC=C1	3378.8	Semi standard non polar	33892256
Norendoxifen,2TMS,isomer #1	CC/C(=C(/C1=CC=C(OCCN[Si](C)(C)C)C=C1)C1=CC=C(O[Si](C)(C)C)C=C1)C1=CC=CC=C1	3143.7	Standard non polar	33892256
Norendoxifen,2TMS,isomer #1	CC/C(=C(/C1=CC=C(OCCN[Si](C)(C)C)C=C1)C1=CC=C(O[Si](C)(C)C)C=C1)C1=CC=CC=C1	3768.1	Standard polar	33892256
Norendoxifen,2TMS,isomer #2	CC/C(=C(\C1=CC=C(O)C=C1)C1=CC=C(OCCN([Si](C)(C)C)[Si](C)(C)C)C=C1)C1=CC=CC=C1	3587.9	Semi standard non polar	33892256
Norendoxifen,2TMS,isomer #2	CC/C(=C(\C1=CC=C(O)C=C1)C1=CC=C(OCCN([Si](C)(C)C)[Si](C)(C)C)C=C1)C1=CC=CC=C1	3363.9	Standard non polar	33892256
Norendoxifen,2TMS,isomer #2	CC/C(=C(\C1=CC=C(O)C=C1)C1=CC=C(OCCN([Si](C)(C)C)[Si](C)(C)C)C=C1)C1=CC=CC=C1	3922.5	Standard polar	33892256
Norendoxifen,3TMS,isomer #1	CC/C(=C(/C1=CC=C(OCCN([Si](C)(C)C)[Si](C)(C)C)C=C1)C1=CC=C(O[Si](C)(C)C)C=C1)C1=CC=CC=C1	3577.2	Semi standard non polar	33892256
Norendoxifen,3TMS,isomer #1	CC/C(=C(/C1=CC=C(OCCN([Si](C)(C)C)[Si](C)(C)C)C=C1)C1=CC=C(O[Si](C)(C)C)C=C1)C1=CC=CC=C1	3254.1	Standard non polar	33892256
Norendoxifen,3TMS,isomer #1	CC/C(=C(/C1=CC=C(OCCN([Si](C)(C)C)[Si](C)(C)C)C=C1)C1=CC=C(O[Si](C)(C)C)C=C1)C1=CC=CC=C1	3659.1	Standard polar	33892256
Norendoxifen,1TBDMS,isomer #1	CC/C(=C(/C1=CC=C(OCCN)C=C1)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C1=CC=CC=C1	3602.9	Semi standard non polar	33892256
Norendoxifen,1TBDMS,isomer #2	CC/C(=C(\C1=CC=C(O)C=C1)C1=CC=C(OCCN[Si](C)(C)C(C)(C)C)C=C1)C1=CC=CC=C1	3685.0	Semi standard non polar	33892256
Norendoxifen,2TBDMS,isomer #1	CC/C(=C(/C1=CC=C(OCCN[Si](C)(C)C(C)(C)C)C=C1)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C1=CC=CC=C1	3784.5	Semi standard non polar	33892256
Norendoxifen,2TBDMS,isomer #1	CC/C(=C(/C1=CC=C(OCCN[Si](C)(C)C(C)(C)C)C=C1)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C1=CC=CC=C1	3524.2	Standard non polar	33892256
Norendoxifen,2TBDMS,isomer #1	CC/C(=C(/C1=CC=C(OCCN[Si](C)(C)C(C)(C)C)C=C1)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C1=CC=CC=C1	3910.6	Standard polar	33892256
Norendoxifen,2TBDMS,isomer #2	CC/C(=C(\C1=CC=C(O)C=C1)C1=CC=C(OCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)C1=CC=CC=C1	4009.0	Semi standard non polar	33892256
Norendoxifen,2TBDMS,isomer #2	CC/C(=C(\C1=CC=C(O)C=C1)C1=CC=C(OCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)C1=CC=CC=C1	3634.3	Standard non polar	33892256
Norendoxifen,2TBDMS,isomer #2	CC/C(=C(\C1=CC=C(O)C=C1)C1=CC=C(OCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)C1=CC=CC=C1	3965.2	Standard polar	33892256
Norendoxifen,3TBDMS,isomer #1	CC/C(=C(/C1=CC=C(OCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C1=CC=CC=C1	4177.7	Semi standard non polar	33892256
Norendoxifen,3TBDMS,isomer #1	CC/C(=C(/C1=CC=C(OCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C1=CC=CC=C1	3743.3	Standard non polar	33892256
Norendoxifen,3TBDMS,isomer #1	CC/C(=C(/C1=CC=C(OCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C1=CC=CC=C1	3810.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Norendoxifen GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-7279000000-32107621c3f6595078f6	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Norendoxifen GC-MS (1 TMS) - 70eV, Positive	splash10-0089-7119500000-e3b9ef720e3dbf0be733	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Norendoxifen 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 - Norendoxifen 10V, Positive-QTOF	splash10-03di-1239000000-88ce601bc7522cf285a9	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norendoxifen 20V, Positive-QTOF	splash10-0006-9454000000-b3241e86f694240075fa	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norendoxifen 40V, Positive-QTOF	splash10-0006-9251000000-960700e1a02ad6401dc1	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norendoxifen 10V, Negative-QTOF	splash10-0a4i-0009000000-d67e1cb09cb9092cbe0e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norendoxifen 20V, Negative-QTOF	splash10-066r-0009000000-f7e8814bf3121dd23c4d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norendoxifen 40V, Negative-QTOF	splash10-014v-4295000000-e1acde4dc4d9e8f5810a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norendoxifen 10V, Positive-QTOF	splash10-03di-0019000000-551fa9b73e61e2fa24d8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norendoxifen 20V, Positive-QTOF	splash10-03xu-0149000000-44dbb0817f11c3a8cf1a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norendoxifen 40V, Positive-QTOF	splash10-014l-4933000000-c56c99a7aa326c60346d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norendoxifen 10V, Negative-QTOF	splash10-0aor-0009000000-82a8cbb419335df94a3d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norendoxifen 20V, Negative-QTOF	splash10-066r-0019000000-802c93db1df9e77c8ede	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norendoxifen 40V, Negative-QTOF	splash10-00ks-0094000000-375dab9363ee50c7ead5	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

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Norendoxifen

METLIN ID

Not Available

PubChem Compound

68037237

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 Norendoxifen (HMDB0060615)

MOL for HMDB0060615 (Norendoxifen)

3D MOL for HMDB0060615 (Norendoxifen)

3D SDF for HMDB0060615 (Norendoxifen)

3D-SDF for HMDB0060615 (Norendoxifen)

PDB for HMDB0060615 (Norendoxifen)

3D PDB for HMDB0060615 (Norendoxifen)

SMILES for HMDB0060615 (Norendoxifen)

INCHI for HMDB0060615 (Norendoxifen)

Structure for HMDB0060615 (Norendoxifen)

3D Structure for HMDB0060615 (Norendoxifen)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra