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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-09 16:17:25 UTC

Update Date

2019-07-23 07:15:44 UTC

HMDB ID

HMDB0061086

Secondary Accession Numbers

HMDB61086

Metabolite Identification

Common Name

N-Didesmethyl-tamoxifen

Description

N-Didesmethyl-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 06181311422D          
 
 26 28  0  0  0  0            999 V2000
   13.8002  -12.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8002  -11.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5113  -12.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0474  -12.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5113  -10.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0474  -10.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5113  -13.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2224  -12.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0892  -13.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3363  -12.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5113  -10.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2224  -11.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3363  -11.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2642  -13.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9752  -12.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3781  -13.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6252  -12.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2224   -9.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9334  -10.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9752  -13.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6252  -13.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9334  -10.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6863  -13.8037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4392  -13.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1503  -13.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8614  -13.3436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  2  0  0  0  0
 12 19  1  0  0  0  0
 14 20  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 15 20  2  0  0  0  0
 17 21  2  0  0  0  0
 19 22  2  0  0  0  0
M  END

HMDB0061086
     RDKit          3D
N-Didesmethyl-tamoxifen
 51 53  0  0  0  0  0  0  0  0999 V2000
   -4.6075   -0.4088    0.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7259    0.1892   -0.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2821   -0.0833   -0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3711    0.8052   -0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6889    2.2307   -0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7596    2.7810    0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9582    4.1356    0.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1050    4.9871   -0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0295    4.3948   -0.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7988    3.0499   -0.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0671    0.4803    0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6920   -0.3036   -0.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0514   -0.5882   -0.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7987   -0.1197    0.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1418   -0.4152    0.5160 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7983   -1.1823   -0.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2331   -1.4418   -0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9508   -0.1850   -0.0184 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1424    0.6717    1.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8018    0.9538    1.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8937   -1.5109   -0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2597   -2.4011   -1.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9219   -3.7465   -1.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2072   -4.2332   -0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8360   -3.3404    0.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1727   -2.0012    0.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0937   -1.3444    0.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4120    0.2702    0.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9911   -0.7361    1.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9643    1.2229   -0.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9526   -0.3616   -1.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4573    2.1832    1.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8042    4.6221    1.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2289    6.0621   -0.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3245    5.0206   -1.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0712    2.6028   -1.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1346   -0.7025   -1.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4832   -1.2131   -1.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7753   -0.5933   -1.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2734   -2.1476   -0.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6855   -1.9634   -1.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3605   -2.1073    0.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6825    1.0622    2.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3273    1.5758    1.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8281   -2.0103   -2.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2253   -4.4089   -1.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9431   -5.2995    0.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2689   -3.6970    1.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8955   -1.3000    1.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  4 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 14 19  1  0
 19 20  2  0
  3 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 10  5  1  0
 20 11  1  0
 26 21  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 12 37  1  0
 13 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
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 19 45  1  0
 20 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
M  END

 
  Mrv0541 06181311422D          
 
 26 28  0  0  0  0            999 V2000
   13.8002  -12.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8002  -11.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5113  -12.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0474  -12.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5113  -10.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0474  -10.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5113  -13.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2224  -12.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0892  -13.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3363  -12.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5113  -10.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2224  -11.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3363  -11.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2642  -13.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9752  -12.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3781  -13.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6252  -12.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2224   -9.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9334  -10.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9752  -13.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6252  -13.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9334  -10.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6863  -13.8037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4392  -13.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1503  -13.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8614  -13.3436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
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  5 12  2  0  0  0  0
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  8 15  1  0  0  0  0
  9 16  2  0  0  0  0
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 25 26  1  0  0  0  0
 15 20  2  0  0  0  0
 17 21  2  0  0  0  0
 19 22  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061086

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H25NO/c1-2-23(19-9-5-3-6-10-19)24(20-11-7-4-8-12-20)21-13-15-22(16-14-21)26-18-17-25/h3-16H,2,17-18,25H2,1H3/b24-23-

> <INCHI_KEY>
MCJKBWHDNUSJLW-VHXPQNKSSA-N

> <FORMULA>
C24H25NO

> <MOLECULAR_WEIGHT>
343.4614

> <EXACT_MASS>
343.193614427

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
40.26084440070461

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
5.61

> <JCHEM_LOGP>
5.5355936246666655

> <ALOGPS_LOGS>
-5.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.279753334993265

> <JCHEM_POLAR_SURFACE_AREA>
35.25

> <JCHEM_REFRACTIVITY>
118.36150000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.40e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethanamine

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0061086
     RDKit          3D
N-Didesmethyl-tamoxifen
 51 53  0  0  0  0  0  0  0  0999 V2000
   -4.6075   -0.4088    0.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7259    0.1892   -0.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2821   -0.0833   -0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3711    0.8052   -0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6889    2.2307   -0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7596    2.7810    0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9582    4.1356    0.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1050    4.9871   -0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0295    4.3948   -0.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7988    3.0499   -0.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0671    0.4803    0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6920   -0.3036   -0.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0514   -0.5882   -0.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7987   -0.1197    0.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1418   -0.4152    0.5160 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7983   -1.1823   -0.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2331   -1.4418   -0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9508   -0.1850   -0.0184 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1424    0.6717    1.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8018    0.9538    1.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8937   -1.5109   -0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2597   -2.4011   -1.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9219   -3.7465   -1.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2072   -4.2332   -0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8360   -3.3404    0.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1727   -2.0012    0.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0937   -1.3444    0.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4120    0.2702    0.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9911   -0.7361    1.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9643    1.2229   -0.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9526   -0.3616   -1.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4573    2.1832    1.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8042    4.6221    1.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2289    6.0621   -0.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3245    5.0206   -1.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0712    2.6028   -1.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1346   -0.7025   -1.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4832   -1.2131   -1.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7753   -0.5933   -1.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2734   -2.1476   -0.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6855   -1.9634   -1.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3605   -2.1073    0.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1854   -0.0225    0.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3511    0.5678   -0.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6825    1.0622    2.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3273    1.5758    1.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8281   -2.0103   -2.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2253   -4.4089   -1.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9431   -5.2995    0.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2689   -3.6970    1.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8955   -1.3000    1.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  4 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 14 19  1  0
 19 20  2  0
  3 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 10  5  1  0
 20 11  1  0
 26 21  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 12 37  1  0
 13 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
M  END

HEADER    PROTEIN                                 18-JUN-13   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-JUN-13         0                                  
HETATM    1  C   UNK     0      25.760 -22.644   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      25.760 -21.082   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      27.088 -23.424   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      24.355 -23.503   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      27.088 -20.301   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      24.355 -20.379   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      27.088 -24.986   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      28.415 -22.644   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.433 -25.064   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      23.028 -22.722   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      27.088 -18.740   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      28.415 -21.082   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      23.028 -21.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      28.493 -25.767   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      29.820 -23.424   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      23.106 -25.845   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.700 -23.503   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      28.415 -17.959   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      29.742 -20.301   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      29.820 -24.986   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      21.700 -25.064   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      29.742 -18.740   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      31.148 -25.767   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      32.553 -24.908   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      33.881 -25.689   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      35.208 -24.908   0.000  0.00  0.00           N+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8                                                  
CONECT    4    1    9   10                                                  
CONECT    5    2   11   12                                                  
CONECT    6    2   13                                                       
CONECT    7    3   14                                                       
CONECT    8    3   15                                                       
CONECT    9    4   16                                                       
CONECT   10    4   17                                                       
CONECT   11    5   18                                                       
CONECT   12    5   19                                                       
CONECT   13    6                                                            
CONECT   14    7   20                                                       
CONECT   15    8   20                                                       
CONECT   16    9   21                                                       
CONECT   17   10   21                                                       
CONECT   18   11   22                                                       
CONECT   19   12   22                                                       
CONECT   20   14   23   15                                                  
CONECT   21   16   17                                                       
CONECT   22   18   19                                                       
CONECT   23   20   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0061086
HETATM    1  C1  UNL     1      -4.607  -0.409   0.470  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.726   0.189  -0.594  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.282  -0.083  -0.312  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.371   0.805  -0.061  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.689   2.231  -0.017  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.760   2.781   0.621  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.958   4.136   0.581  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.105   4.987  -0.089  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.030   4.395  -0.723  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.799   3.050  -0.707  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.067   0.480   0.120  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.692  -0.304  -0.824  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.051  -0.588  -0.667  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.799  -0.120   0.393  1.00  0.00           C  
HETATM   15  O1  UNL     1       4.142  -0.415   0.516  1.00  0.00           O  
HETATM   16  C15 UNL     1       4.798  -1.182  -0.464  1.00  0.00           C  
HETATM   17  C16 UNL     1       6.233  -1.442  -0.142  1.00  0.00           C  
HETATM   18  N1  UNL     1       6.951  -0.185  -0.018  1.00  0.00           N  
HETATM   19  C17 UNL     1       2.142   0.672   1.338  1.00  0.00           C  
HETATM   20  C18 UNL     1       0.802   0.954   1.184  1.00  0.00           C  
HETATM   21  C19 UNL     1      -1.894  -1.511  -0.254  1.00  0.00           C  
HETATM   22  C20 UNL     1      -2.260  -2.401  -1.225  1.00  0.00           C  
HETATM   23  C21 UNL     1      -1.922  -3.746  -1.131  1.00  0.00           C  
HETATM   24  C22 UNL     1      -1.207  -4.233  -0.060  1.00  0.00           C  
HETATM   25  C23 UNL     1      -0.836  -3.340   0.920  1.00  0.00           C  
HETATM   26  C24 UNL     1      -1.173  -2.001   0.827  1.00  0.00           C  
HETATM   27  H1  UNL     1      -5.094  -1.344   0.081  1.00  0.00           H  
HETATM   28  H2  UNL     1      -5.412   0.270   0.763  1.00  0.00           H  
HETATM   29  H3  UNL     1      -3.991  -0.736   1.341  1.00  0.00           H  
HETATM   30  H4  UNL     1      -3.964   1.223  -0.826  1.00  0.00           H  
HETATM   31  H5  UNL     1      -3.953  -0.362  -1.574  1.00  0.00           H  
HETATM   32  H6  UNL     1      -3.457   2.183   1.179  1.00  0.00           H  
HETATM   33  H7  UNL     1      -3.804   4.622   1.077  1.00  0.00           H  
HETATM   34  H8  UNL     1      -2.229   6.062  -0.139  1.00  0.00           H  
HETATM   35  H9  UNL     1      -0.325   5.021  -1.268  1.00  0.00           H  
HETATM   36  H10 UNL     1       0.071   2.603  -1.223  1.00  0.00           H  
HETATM   37  H11 UNL     1       0.135  -0.703  -1.690  1.00  0.00           H  
HETATM   38  H12 UNL     1       2.483  -1.213  -1.447  1.00  0.00           H  
HETATM   39  H13 UNL     1       4.775  -0.593  -1.421  1.00  0.00           H  
HETATM   40  H14 UNL     1       4.273  -2.148  -0.573  1.00  0.00           H  
HETATM   41  H15 UNL     1       6.686  -1.963  -1.009  1.00  0.00           H  
HETATM   42  H16 UNL     1       6.360  -2.107   0.738  1.00  0.00           H  
HETATM   43  H17 UNL     1       7.185  -0.022   0.989  1.00  0.00           H  
HETATM   44  H18 UNL     1       6.351   0.568  -0.424  1.00  0.00           H  
HETATM   45  H19 UNL     1       2.683   1.062   2.189  1.00  0.00           H  
HETATM   46  H20 UNL     1       0.327   1.576   1.943  1.00  0.00           H  
HETATM   47  H21 UNL     1      -2.828  -2.010  -2.083  1.00  0.00           H  
HETATM   48  H22 UNL     1      -2.225  -4.409  -1.900  1.00  0.00           H  
HETATM   49  H23 UNL     1      -0.943  -5.300   0.014  1.00  0.00           H  
HETATM   50  H24 UNL     1      -0.269  -3.697   1.778  1.00  0.00           H  
HETATM   51  H25 UNL     1      -0.895  -1.300   1.577  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   30   31
CONECT    3    4    4   21
CONECT    4    5   11
CONECT    5    6    6   10
CONECT    6    7   32
CONECT    7    8    8   33
CONECT    8    9   34
CONECT    9   10   10   35
CONECT   10   36
CONECT   11   12   12   20
CONECT   12   13   37
CONECT   13   14   14   38
CONECT   14   15   19
CONECT   15   16
CONECT   16   17   39   40
CONECT   17   18   41   42
CONECT   18   43   44
CONECT   19   20   20   45
CONECT   20   46
CONECT   21   22   22   26
CONECT   22   23   47
CONECT   23   24   24   48
CONECT   24   25   49
CONECT   25   26   26   50
CONECT   26   51
END

HMDB0061086
     RDKit          3D
N-Didesmethyl-tamoxifen
 51 53  0  0  0  0  0  0  0  0999 V2000
   -4.6075   -0.4088    0.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7259    0.1892   -0.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2821   -0.0833   -0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3711    0.8052   -0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6889    2.2307   -0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7596    2.7810    0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9582    4.1356    0.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1050    4.9871   -0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0295    4.3948   -0.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7988    3.0499   -0.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0671    0.4803    0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6920   -0.3036   -0.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0514   -0.5882   -0.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7987   -0.1197    0.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1418   -0.4152    0.5160 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7983   -1.1823   -0.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2331   -1.4418   -0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9508   -0.1850   -0.0184 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1424    0.6717    1.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8018    0.9538    1.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8937   -1.5109   -0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2597   -2.4011   -1.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9219   -3.7465   -1.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2072   -4.2332   -0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8360   -3.3404    0.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1727   -2.0012    0.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0937   -1.3444    0.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4120    0.2702    0.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9911   -0.7361    1.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9643    1.2229   -0.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9526   -0.3616   -1.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4573    2.1832    1.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8042    4.6221    1.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2289    6.0621   -0.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3245    5.0206   -1.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0712    2.6028   -1.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1346   -0.7025   -1.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4832   -1.2131   -1.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7753   -0.5933   -1.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2734   -2.1476   -0.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6855   -1.9634   -1.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3605   -2.1073    0.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1854   -0.0225    0.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3511    0.5678   -0.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6825    1.0622    2.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3273    1.5758    1.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8281   -2.0103   -2.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2253   -4.4089   -1.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9431   -5.2995    0.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2689   -3.6970    1.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8955   -1.3000    1.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  4 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 14 19  1  0
 19 20  2  0
  3 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 10  5  1  0
 20 11  1  0
 26 21  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 12 37  1  0
 13 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Desdimethyltamoxifen	MeSH

Chemical Formula

C₂₄H₂₅NO

Average Molecular Weight

343.4614

Monoisotopic Molecular Weight

343.193614427

IUPAC Name

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

Traditional Name

2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethanamine

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C24H25NO/c1-2-23(19-9-5-3-6-10-19)24(20-11-7-4-8-12-20)21-13-15-22(16-14-21)26-18-17-25/h3-16H,2,17-18,25H2,1H3/b24-23-

InChI Key

MCJKBWHDNUSJLW-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
Phenol ether
Phenoxy compound
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Ether
Organic oxygen compound
Primary amine
Amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

stilbenoid (CHEBI:80556 )

Ontology

Not Available

Kidney (HMDB: HMDB0061086)
Liver (HMDB: HMDB0061086)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0061086)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0061086)

Cellular substructure

Cytoplasm (HMDB: HMDB0061086)
Membrane (HMDB: HMDB0061086)

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	0.00044 g/L	ALOGPS
logP	5.61	ALOGPS
logP	5.54	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Basic)	9.28	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	35.25 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	118.36 m³·mol⁻¹	ChemAxon
Polarizability	40.26 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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]+	190.396	30932474
DeepCCS	[M-H]-	187.704	30932474
DeepCCS	[M-2H]-	222.33	30932474
DeepCCS	[M+Na]+	197.576	30932474
AllCCS	[M+H]+	187.3	32859911
AllCCS	[M+H-H2O]+	184.1	32859911
AllCCS	[M+NH4]+	190.2	32859911
AllCCS	[M+Na]+	191.1	32859911
AllCCS	[M-H]-	190.5	32859911
AllCCS	[M+Na-2H]-	190.2	32859911
AllCCS	[M+HCOO]-	189.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Didesmethyl-tamoxifen	CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN)C=C1)C1=CC=CC=C1	3730.5	Standard polar	33892256
N-Didesmethyl-tamoxifen	CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN)C=C1)C1=CC=CC=C1	2747.5	Standard non polar	33892256
N-Didesmethyl-tamoxifen	CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN)C=C1)C1=CC=CC=C1	2729.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-Didesmethyl-tamoxifen,1TMS,isomer #1	CC/C(=C(\C1=CC=CC=C1)C1=CC=C(OCCN[Si](C)(C)C)C=C1)C1=CC=CC=C1	3143.7	Semi standard non polar	33892256
N-Didesmethyl-tamoxifen,1TMS,isomer #1	CC/C(=C(\C1=CC=CC=C1)C1=CC=C(OCCN[Si](C)(C)C)C=C1)C1=CC=CC=C1	2951.9	Standard non polar	33892256
N-Didesmethyl-tamoxifen,1TMS,isomer #1	CC/C(=C(\C1=CC=CC=C1)C1=CC=C(OCCN[Si](C)(C)C)C=C1)C1=CC=CC=C1	3799.9	Standard polar	33892256
N-Didesmethyl-tamoxifen,2TMS,isomer #1	CC/C(=C(\C1=CC=CC=C1)C1=CC=C(OCCN([Si](C)(C)C)[Si](C)(C)C)C=C1)C1=CC=CC=C1	3268.6	Semi standard non polar	33892256
N-Didesmethyl-tamoxifen,2TMS,isomer #1	CC/C(=C(\C1=CC=CC=C1)C1=CC=C(OCCN([Si](C)(C)C)[Si](C)(C)C)C=C1)C1=CC=CC=C1	3078.5	Standard non polar	33892256
N-Didesmethyl-tamoxifen,2TMS,isomer #1	CC/C(=C(\C1=CC=CC=C1)C1=CC=C(OCCN([Si](C)(C)C)[Si](C)(C)C)C=C1)C1=CC=CC=C1	3627.6	Standard polar	33892256
N-Didesmethyl-tamoxifen,1TBDMS,isomer #1	CC/C(=C(\C1=CC=CC=C1)C1=CC=C(OCCN[Si](C)(C)C(C)(C)C)C=C1)C1=CC=CC=C1	3339.1	Semi standard non polar	33892256
N-Didesmethyl-tamoxifen,1TBDMS,isomer #1	CC/C(=C(\C1=CC=CC=C1)C1=CC=C(OCCN[Si](C)(C)C(C)(C)C)C=C1)C1=CC=CC=C1	3095.0	Standard non polar	33892256
N-Didesmethyl-tamoxifen,1TBDMS,isomer #1	CC/C(=C(\C1=CC=CC=C1)C1=CC=C(OCCN[Si](C)(C)C(C)(C)C)C=C1)C1=CC=CC=C1	3836.5	Standard polar	33892256
N-Didesmethyl-tamoxifen,2TBDMS,isomer #1	CC/C(=C(\C1=CC=CC=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	3655.3	Semi standard non polar	33892256
N-Didesmethyl-tamoxifen,2TBDMS,isomer #1	CC/C(=C(\C1=CC=CC=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	3374.2	Standard non polar	33892256
N-Didesmethyl-tamoxifen,2TBDMS,isomer #1	CC/C(=C(\C1=CC=CC=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	3684.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N,N-Didesmethyltamoxifen GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-8498000000-1c1920b1bd9b272d5e1c	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N,N-Didesmethyltamoxifen GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N,N-Didesmethyltamoxifen 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-Didesmethyl-tamoxifen 10V, Positive-QTOF	splash10-0006-1249000000-44705a690743dc0ef2db	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Didesmethyl-tamoxifen 20V, Positive-QTOF	splash10-0006-9364000000-1e7fe0f280892ef89bbf	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Didesmethyl-tamoxifen 40V, Positive-QTOF	splash10-00kf-9562000000-faa877a15b9bec5c7d93	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Didesmethyl-tamoxifen 10V, Negative-QTOF	splash10-0006-0029000000-380d0c9420d4839b7b79	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Didesmethyl-tamoxifen 20V, Negative-QTOF	splash10-0005-0096000000-d1b6deb3373e532d5841	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Didesmethyl-tamoxifen 40V, Negative-QTOF	splash10-000t-2190000000-5018432fc0e98e5c972e	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Didesmethyl-tamoxifen 10V, Positive-QTOF	splash10-0006-0009000000-e21d237fd4e0e1bae9ed	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Didesmethyl-tamoxifen 20V, Positive-QTOF	splash10-002f-0259000000-ce554e9e336432b5ca0e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Didesmethyl-tamoxifen 40V, Positive-QTOF	splash10-00lr-3952000000-0d60ced9df0bc8b7329f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Didesmethyl-tamoxifen 10V, Negative-QTOF	splash10-0007-0069000000-66f24c81c0369e7cd82c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Didesmethyl-tamoxifen 20V, Negative-QTOF	splash10-0005-0096000000-3300d4346de338823270	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Didesmethyl-tamoxifen 40V, Negative-QTOF	splash10-006t-0190000000-3049831c347cf0b595cc	2021-09-23	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

C16548

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3036172

PDB ID

Not Available

ChEBI ID

80556

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-Didesmethyl-tamoxifen (HMDB0061086)

MOL for HMDB0061086 (N-Didesmethyl-tamoxifen)

3D MOL for HMDB0061086 (N-Didesmethyl-tamoxifen)

3D SDF for HMDB0061086 (N-Didesmethyl-tamoxifen)

3D-SDF for HMDB0061086 (N-Didesmethyl-tamoxifen)

PDB for HMDB0061086 (N-Didesmethyl-tamoxifen)

3D PDB for HMDB0061086 (N-Didesmethyl-tamoxifen)

SMILES for HMDB0061086 (N-Didesmethyl-tamoxifen)

INCHI for HMDB0061086 (N-Didesmethyl-tamoxifen)

Structure for HMDB0061086 (N-Didesmethyl-tamoxifen)

3D Structure for HMDB0061086 (N-Didesmethyl-tamoxifen)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra