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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-06-18 18:42:05 UTC

Update Date

2021-09-14 14:58:53 UTC

HMDB ID

HMDB0060668

Secondary Accession Numbers

HMDB60668

Metabolite Identification

Common Name

alpha-Hydroxy-N-desmethyltamoxifen

Description

alpha-Hydroxy-N-desmethyltamoxifen 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          
 
 28 30  0  0  0  0            999 V2000
   15.7567  -12.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7567  -13.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0555  -13.6116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3130  -13.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3130  -12.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0555  -11.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8694  -13.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8694  -12.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6118  -11.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1682  -13.6116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4669  -13.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4669  -12.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1682  -11.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6118  -11.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8694  -10.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3130  -10.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4579  -13.6116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1591  -13.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9015  -13.6116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3130   -9.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0142   -9.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7567   -9.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7567  -10.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0142  -11.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6027  -13.1992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3040  -13.6116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1682  -11.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8592   -9.8992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 16 24  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
M  END

HMDB0060668
     RDKit          3D
alpha-Hydroxy-N-desmethyltamoxifen
 55 57  0  0  0  0  0  0  0  0999 V2000
    7.7081    0.0280    0.9791 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3387    0.3844    0.6446 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9959   -0.4111   -0.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640   -0.0535   -0.8832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6883   -0.3660    0.1831 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3386   -0.1044    0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4975   -0.4142    1.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1474   -0.1815    1.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4105    0.3934   -0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8465    0.6152   -0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6418   -0.4534    0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0582   -1.7599    0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1086   -2.3072   -0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5084   -3.5055   -0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8107   -4.2370    0.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7434   -3.7192    1.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3703   -2.4863    1.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0945   -0.2532   -0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9107   -0.5424    1.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5298   -1.1174   -1.1434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3760    1.9683   -0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1272    2.4512    0.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6627    3.7030    0.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4833    4.5165   -0.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7483    4.0430   -1.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1938    2.7622   -1.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3884    0.7100   -1.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7643    0.4569   -1.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3285    0.4207    0.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7225   -1.0703    1.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9688    0.5692    1.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3284    1.4069    0.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6110   -0.0664   -1.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1045   -1.4908   -0.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4506    1.0232   -1.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324   -0.5999   -1.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8633   -0.8658    2.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5305   -0.3968    1.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8771   -1.7435   -1.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2297   -3.9203   -0.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3173   -5.1941    1.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0066   -4.2679    2.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0913   -2.1066    2.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2892    0.7816   -0.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1688   -1.6222    1.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4328   -0.2168    2.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9423   -0.0479    1.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8353   -1.1036   -1.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2656    1.8085    1.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2518    4.0845    1.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8938    5.5212   -0.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5803    4.6651   -2.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6455    2.4642   -2.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0748    1.1379   -2.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4073    0.7102   -1.8913 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  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 11 18  1  0
 18 19  1  0
 18 20  1  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
 17 12  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
 13 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
 27 54  1  0
 28 55  1  0
M  END

 
  Mrv0541 06181311422D          
 
 28 30  0  0  0  0            999 V2000
   15.7567  -12.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7567  -13.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0555  -13.6116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3130  -13.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3130  -12.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0555  -11.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8694  -13.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8694  -12.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6118  -11.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1682  -13.6116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4669  -13.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4669  -12.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1682  -11.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6118  -11.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8694  -10.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3130  -10.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4579  -13.6116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1591  -13.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9015  -13.6116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3130   -9.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0142   -9.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7567   -9.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7567  -10.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0142  -11.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6027  -13.1992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3040  -13.6116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1682  -11.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8592   -9.8992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 16 24  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060668

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H27NO2/c1-19(27)24(20-9-5-3-6-10-20)25(21-11-7-4-8-12-21)22-13-15-23(16-14-22)28-18-17-26-2/h3-16,19,26-27H,17-18H2,1-2H3/b25-24-

> <INCHI_KEY>
GREXPZNIZPCGIV-IZHYLOQSSA-N

> <FORMULA>
C25H27NO2

> <MOLECULAR_WEIGHT>
373.4874

> <EXACT_MASS>
373.204179113

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
43.231963112079264

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.82

> <JCHEM_LOGP>
4.659409221333333

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.80391509248793

> <JCHEM_PKA_STRONGEST_BASIC>
9.509138138519146

> <JCHEM_POLAR_SURFACE_AREA>
41.489999999999995

> <JCHEM_REFRACTIVITY>
124.72860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-hydroxy-N-desmethyltamoxifen

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060668
     RDKit          3D
alpha-Hydroxy-N-desmethyltamoxifen
 55 57  0  0  0  0  0  0  0  0999 V2000
    7.7081    0.0280    0.9791 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3387    0.3844    0.6446 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9959   -0.4111   -0.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640   -0.0535   -0.8832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6883   -0.3660    0.1831 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3386   -0.1044    0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4975   -0.4142    1.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1474   -0.1815    1.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4105    0.3934   -0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8465    0.6152   -0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6418   -0.4534    0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0582   -1.7599    0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1086   -2.3072   -0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5084   -3.5055   -0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8107   -4.2370    0.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7434   -3.7192    1.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3703   -2.4863    1.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0945   -0.2532   -0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9107   -0.5424    1.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5298   -1.1174   -1.1434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3760    1.9683   -0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1272    2.4512    0.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6627    3.7030    0.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4833    4.5165   -0.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7483    4.0430   -1.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1938    2.7622   -1.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3884    0.7100   -1.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7643    0.4569   -1.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3285    0.4207    0.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7225   -1.0703    1.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9688    0.5692    1.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3284    1.4069    0.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6110   -0.0664   -1.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1045   -1.4908   -0.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4506    1.0232   -1.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324   -0.5999   -1.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8633   -0.8658    2.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5305   -0.3968    1.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8771   -1.7435   -1.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2297   -3.9203   -0.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3173   -5.1941    1.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0066   -4.2679    2.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0913   -2.1066    2.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2892    0.7816   -0.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1688   -1.6222    1.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4328   -0.2168    2.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9423   -0.0479    1.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8353   -1.1036   -1.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2656    1.8085    1.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2518    4.0845    1.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8938    5.5212   -0.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5803    4.6651   -2.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6455    2.4642   -2.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0748    1.1379   -2.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4073    0.7102   -1.8913 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  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 11 18  1  0
 18 19  1  0
 18 20  1  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
 17 12  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
 13 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
 27 54  1  0
 28 55  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      29.412 -23.099   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      29.412 -24.639   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      28.104 -25.408   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      26.718 -24.639   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      26.718 -23.099   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      28.104 -22.329   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      24.023 -24.639   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.023 -23.099   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.409 -22.329   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.714 -25.408   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.405 -24.639   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.405 -23.099   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.714 -22.329   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      25.409 -20.789   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.023 -20.019   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      26.718 -20.019   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      30.721 -25.408   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      32.030 -24.639   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      33.416 -25.408   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      26.718 -18.479   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      28.027 -17.709   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      29.412 -18.479   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      29.412 -20.019   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      28.027 -20.789   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      34.725 -24.639   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      36.034 -25.408   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      22.714 -20.789   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      24.004 -18.478   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   17                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    1                                                       
CONECT    7    8   10                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8    5   14                                                  
CONECT   10    7   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14    9   15   16                                                  
CONECT   15   14   27   28                                                  
CONECT   16   14   20   24                                                  
CONECT   17    2   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   25                                                       
CONECT   20   16   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   16                                                       
CONECT   25   19   26                                                       
CONECT   26   25                                                            
CONECT   27   15                                                            
CONECT   28   15                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0060668
HETATM    1  C1  UNL     1       7.708   0.028   0.979  1.00  0.00           C  
HETATM    2  N1  UNL     1       6.339   0.384   0.645  1.00  0.00           N  
HETATM    3  C2  UNL     1       5.996  -0.411  -0.546  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.564  -0.053  -0.883  1.00  0.00           C  
HETATM    5  O1  UNL     1       3.688  -0.366   0.183  1.00  0.00           O  
HETATM    6  C4  UNL     1       2.339  -0.104   0.061  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.498  -0.414   1.105  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.147  -0.181   1.060  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.410   0.393  -0.089  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.846   0.615  -0.156  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.642  -0.453   0.060  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.058  -1.760   0.348  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.109  -2.307  -0.521  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.508  -3.506  -0.271  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.811  -4.237   0.851  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.743  -3.719   1.721  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.370  -2.486   1.479  1.00  0.00           C  
HETATM   18  C16 UNL     1      -4.094  -0.253  -0.084  1.00  0.00           C  
HETATM   19  C17 UNL     1      -4.911  -0.542   1.137  1.00  0.00           C  
HETATM   20  O2  UNL     1      -4.530  -1.117  -1.143  1.00  0.00           O  
HETATM   21  C18 UNL     1      -2.376   1.968  -0.276  1.00  0.00           C  
HETATM   22  C19 UNL     1      -3.127   2.451   0.811  1.00  0.00           C  
HETATM   23  C20 UNL     1      -3.663   3.703   0.770  1.00  0.00           C  
HETATM   24  C21 UNL     1      -3.483   4.517  -0.323  1.00  0.00           C  
HETATM   25  C22 UNL     1      -2.748   4.043  -1.386  1.00  0.00           C  
HETATM   26  C23 UNL     1      -2.194   2.762  -1.360  1.00  0.00           C  
HETATM   27  C24 UNL     1       0.388   0.710  -1.137  1.00  0.00           C  
HETATM   28  C25 UNL     1       1.764   0.457  -1.052  1.00  0.00           C  
HETATM   29  H1  UNL     1       8.328   0.421   0.146  1.00  0.00           H  
HETATM   30  H2  UNL     1       7.723  -1.070   1.073  1.00  0.00           H  
HETATM   31  H3  UNL     1       7.969   0.569   1.911  1.00  0.00           H  
HETATM   32  H4  UNL     1       6.328   1.407   0.339  1.00  0.00           H  
HETATM   33  H5  UNL     1       6.611  -0.066  -1.398  1.00  0.00           H  
HETATM   34  H6  UNL     1       6.104  -1.491  -0.342  1.00  0.00           H  
HETATM   35  H7  UNL     1       4.451   1.023  -1.098  1.00  0.00           H  
HETATM   36  H8  UNL     1       4.232  -0.600  -1.789  1.00  0.00           H  
HETATM   37  H9  UNL     1       1.863  -0.866   2.034  1.00  0.00           H  
HETATM   38  H10 UNL     1      -0.531  -0.397   1.859  1.00  0.00           H  
HETATM   39  H11 UNL     1      -0.877  -1.744  -1.431  1.00  0.00           H  
HETATM   40  H12 UNL     1       0.230  -3.920  -0.953  1.00  0.00           H  
HETATM   41  H13 UNL     1      -0.317  -5.194   1.031  1.00  0.00           H  
HETATM   42  H14 UNL     1      -2.007  -4.268   2.617  1.00  0.00           H  
HETATM   43  H15 UNL     1      -3.091  -2.107   2.187  1.00  0.00           H  
HETATM   44  H16 UNL     1      -4.289   0.782  -0.450  1.00  0.00           H  
HETATM   45  H17 UNL     1      -5.169  -1.622   1.252  1.00  0.00           H  
HETATM   46  H18 UNL     1      -4.433  -0.217   2.078  1.00  0.00           H  
HETATM   47  H19 UNL     1      -5.942  -0.048   1.047  1.00  0.00           H  
HETATM   48  H20 UNL     1      -3.835  -1.104  -1.835  1.00  0.00           H  
HETATM   49  H21 UNL     1      -3.266   1.808   1.680  1.00  0.00           H  
HETATM   50  H22 UNL     1      -4.252   4.085   1.620  1.00  0.00           H  
HETATM   51  H23 UNL     1      -3.894   5.521  -0.389  1.00  0.00           H  
HETATM   52  H24 UNL     1      -2.580   4.665  -2.279  1.00  0.00           H  
HETATM   53  H25 UNL     1      -1.646   2.464  -2.253  1.00  0.00           H  
HETATM   54  H26 UNL     1       0.075   1.138  -2.084  1.00  0.00           H  
HETATM   55  H27 UNL     1       2.407   0.710  -1.891  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   18
CONECT   12   13   13   17
CONECT   13   14   39
CONECT   14   15   15   40
CONECT   15   16   41
CONECT   16   17   17   42
CONECT   17   43
CONECT   18   19   20   44
CONECT   19   45   46   47
CONECT   20   48
CONECT   21   22   22   26
CONECT   22   23   49
CONECT   23   24   24   50
CONECT   24   25   51
CONECT   25   26   26   52
CONECT   26   53
CONECT   27   28   28   54
CONECT   28   55
END

HMDB0060668
     RDKit          3D
alpha-Hydroxy-N-desmethyltamoxifen
 55 57  0  0  0  0  0  0  0  0999 V2000
    7.7081    0.0280    0.9791 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3387    0.3844    0.6446 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9959   -0.4111   -0.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640   -0.0535   -0.8832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6883   -0.3660    0.1831 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3386   -0.1044    0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4975   -0.4142    1.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1474   -0.1815    1.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4105    0.3934   -0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8465    0.6152   -0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6418   -0.4534    0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0582   -1.7599    0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1086   -2.3072   -0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5084   -3.5055   -0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8107   -4.2370    0.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7434   -3.7192    1.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3703   -2.4863    1.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0945   -0.2532   -0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9107   -0.5424    1.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5298   -1.1174   -1.1434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3760    1.9683   -0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1272    2.4512    0.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6627    3.7030    0.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4833    4.5165   -0.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7483    4.0430   -1.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1938    2.7622   -1.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3884    0.7100   -1.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7643    0.4569   -1.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3285    0.4207    0.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7225   -1.0703    1.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9688    0.5692    1.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3284    1.4069    0.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6110   -0.0664   -1.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1045   -1.4908   -0.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4506    1.0232   -1.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324   -0.5999   -1.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8633   -0.8658    2.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5305   -0.3968    1.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8771   -1.7435   -1.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2297   -3.9203   -0.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3173   -5.1941    1.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0066   -4.2679    2.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0913   -2.1066    2.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2892    0.7816   -0.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1688   -1.6222    1.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4328   -0.2168    2.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9423   -0.0479    1.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8353   -1.1036   -1.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2656    1.8085    1.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2518    4.0845    1.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8938    5.5212   -0.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5803    4.6651   -2.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6455    2.4642   -2.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0748    1.1379   -2.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4073    0.7102   -1.8913 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  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 11 18  1  0
 18 19  1  0
 18 20  1  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
 17 12  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
 13 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
 27 54  1  0
 28 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
a-Hydroxy-N-desmethyltamoxifen	Generator
Α-hydroxy-N-desmethyltamoxifen	Generator

Chemical Formula

C₂₅H₂₇NO₂

Average Molecular Weight

373.4874

Monoisotopic Molecular Weight

373.204179113

IUPAC Name

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

Traditional Name

α-hydroxy-N-desmethyltamoxifen

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C25H27NO2/c1-19(27)24(20-9-5-3-6-10-20)25(21-11-7-4-8-12-21)22-13-15-23(16-14-22)28-18-17-26-2/h3-16,19,26-27H,17-18H2,1-2H3/b25-24-

InChI Key

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

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

stilbenoid (CHEBI:80557 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060668)

Organ

Liver (HMDB: HMDB0060668)
Kidney (HMDB: HMDB0060668)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060668)

Cellular substructure

Membrane (HMDB: HMDB0060668)

Source

Endogenous

Endogenous (HMDB: HMDB0060668)

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	0.0014 g/L	ALOGPS
logP	4.82	ALOGPS
logP	4.66	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	14.8	ChemAxon
pKa (Strongest Basic)	9.51	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	41.49 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	124.73 m³·mol⁻¹	ChemAxon
Polarizability	43.23 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]+	190.926	31661259
DarkChem	[M-H]-	188.818	31661259
DeepCCS	[M+H]+	196.572	30932474
DeepCCS	[M-H]-	194.214	30932474
DeepCCS	[M-2H]-	228.485	30932474
DeepCCS	[M+Na]+	203.781	30932474
AllCCS	[M+H]+	195.6	32859911
AllCCS	[M+H-H2O]+	192.6	32859911
AllCCS	[M+NH4]+	198.3	32859911
AllCCS	[M+Na]+	199.0	32859911
AllCCS	[M-H]-	197.0	32859911
AllCCS	[M+Na-2H]-	197.0	32859911
AllCCS	[M+HCOO]-	197.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
alpha-Hydroxy-N-desmethyltamoxifen	CNCCOC1=CC=C(C=C1)C(=C(\C(C)O)C1=CC=CC=C1)\C1=CC=CC=C1	3790.2	Standard polar	33892256
alpha-Hydroxy-N-desmethyltamoxifen	CNCCOC1=CC=C(C=C1)C(=C(\C(C)O)C1=CC=CC=C1)\C1=CC=CC=C1	2880.9	Standard non polar	33892256
alpha-Hydroxy-N-desmethyltamoxifen	CNCCOC1=CC=C(C=C1)C(=C(\C(C)O)C1=CC=CC=C1)\C1=CC=CC=C1	2930.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
alpha-Hydroxy-N-desmethyltamoxifen,1TMS,isomer #1	CNCCOC1=CC=C(/C(=C(\C2=CC=CC=C2)C(C)O[Si](C)(C)C)C2=CC=CC=C2)C=C1	3061.8	Semi standard non polar	33892256
alpha-Hydroxy-N-desmethyltamoxifen,1TMS,isomer #2	CC(O)/C(=C(\C1=CC=CC=C1)C1=CC=C(OCCN(C)[Si](C)(C)C)C=C1)C1=CC=CC=C1	3239.3	Semi standard non polar	33892256
alpha-Hydroxy-N-desmethyltamoxifen,2TMS,isomer #1	CC(O[Si](C)(C)C)/C(=C(\C1=CC=CC=C1)C1=CC=C(OCCN(C)[Si](C)(C)C)C=C1)C1=CC=CC=C1	3202.9	Semi standard non polar	33892256
alpha-Hydroxy-N-desmethyltamoxifen,2TMS,isomer #1	CC(O[Si](C)(C)C)/C(=C(\C1=CC=CC=C1)C1=CC=C(OCCN(C)[Si](C)(C)C)C=C1)C1=CC=CC=C1	2976.2	Standard non polar	33892256
alpha-Hydroxy-N-desmethyltamoxifen,2TMS,isomer #1	CC(O[Si](C)(C)C)/C(=C(\C1=CC=CC=C1)C1=CC=C(OCCN(C)[Si](C)(C)C)C=C1)C1=CC=CC=C1	3678.6	Standard polar	33892256
alpha-Hydroxy-N-desmethyltamoxifen,1TBDMS,isomer #1	CNCCOC1=CC=C(/C(=C(\C2=CC=CC=C2)C(C)O[Si](C)(C)C(C)(C)C)C2=CC=CC=C2)C=C1	3294.8	Semi standard non polar	33892256
alpha-Hydroxy-N-desmethyltamoxifen,1TBDMS,isomer #2	CC(O)/C(=C(\C1=CC=CC=C1)C1=CC=C(OCCN(C)[Si](C)(C)C(C)(C)C)C=C1)C1=CC=CC=C1	3471.1	Semi standard non polar	33892256
alpha-Hydroxy-N-desmethyltamoxifen,2TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)/C(=C(\C1=CC=CC=C1)C1=CC=C(OCCN(C)[Si](C)(C)C(C)(C)C)C=C1)C1=CC=CC=C1	3622.7	Semi standard non polar	33892256
alpha-Hydroxy-N-desmethyltamoxifen,2TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)/C(=C(\C1=CC=CC=C1)C1=CC=C(OCCN(C)[Si](C)(C)C(C)(C)C)C=C1)C1=CC=CC=C1	3374.8	Standard non polar	33892256
alpha-Hydroxy-N-desmethyltamoxifen,2TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)/C(=C(\C1=CC=CC=C1)C1=CC=C(OCCN(C)[Si](C)(C)C(C)(C)C)C=C1)C1=CC=CC=C1	3813.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Hydroxy-N-desmethyltamoxifen GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9054000000-e15dec26d63e4d9bb749	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Hydroxy-N-desmethyltamoxifen GC-MS (1 TMS) - 70eV, Positive	splash10-0006-9003000000-a784c69aff4a496763f3	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Hydroxy-N-desmethyltamoxifen GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Hydroxy-N-desmethyltamoxifen GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Hydroxy-N-desmethyltamoxifen 10V, Positive-QTOF	splash10-0ab9-1049000000-fa179e1fc4cb9d8b5b05	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Hydroxy-N-desmethyltamoxifen 20V, Positive-QTOF	splash10-0a4i-9276000000-6ba9741bb3c7ad960409	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Hydroxy-N-desmethyltamoxifen 40V, Positive-QTOF	splash10-0537-9182000000-345aee5668b27c53461f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Hydroxy-N-desmethyltamoxifen 10V, Negative-QTOF	splash10-00di-0009000000-8d280950bd0bc575fe27	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Hydroxy-N-desmethyltamoxifen 20V, Negative-QTOF	splash10-00xs-1049000000-6a22be13943fc2015cf0	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Hydroxy-N-desmethyltamoxifen 40V, Negative-QTOF	splash10-06ej-4293000000-f8a5b26e68804f3e0bd7	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Hydroxy-N-desmethyltamoxifen 10V, Positive-QTOF	splash10-00di-0009000000-9fa0eee7a3a875dd0035	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Hydroxy-N-desmethyltamoxifen 20V, Positive-QTOF	splash10-01bi-1779000000-f1bb7d3d2ec9b3fa9215	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Hydroxy-N-desmethyltamoxifen 40V, Positive-QTOF	splash10-05nb-3975000000-43c4a63a2ddf9f229c5e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Hydroxy-N-desmethyltamoxifen 10V, Negative-QTOF	splash10-00di-0009000000-c60bf8d5da2347888ba9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Hydroxy-N-desmethyltamoxifen 20V, Negative-QTOF	splash10-004j-0079000000-35d678ea07ba1348f151	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Hydroxy-N-desmethyltamoxifen 40V, Negative-QTOF	splash10-0002-0092000000-af27fa768ce6ce5a4b48	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

C16549

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10474509

PDB ID

Not Available

ChEBI ID

80557

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for alpha-Hydroxy-N-desmethyltamoxifen (HMDB0060668)

MOL for HMDB0060668 (alpha-Hydroxy-N-desmethyltamoxifen)

3D MOL for HMDB0060668 (alpha-Hydroxy-N-desmethyltamoxifen)

3D SDF for HMDB0060668 (alpha-Hydroxy-N-desmethyltamoxifen)

3D-SDF for HMDB0060668 (alpha-Hydroxy-N-desmethyltamoxifen)

PDB for HMDB0060668 (alpha-Hydroxy-N-desmethyltamoxifen)

3D PDB for HMDB0060668 (alpha-Hydroxy-N-desmethyltamoxifen)

SMILES for HMDB0060668 (alpha-Hydroxy-N-desmethyltamoxifen)

INCHI for HMDB0060668 (alpha-Hydroxy-N-desmethyltamoxifen)

Structure for HMDB0060668 (alpha-Hydroxy-N-desmethyltamoxifen)

3D Structure for HMDB0060668 (alpha-Hydroxy-N-desmethyltamoxifen)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra