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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-22 19:50:31 UTC

Update Date

2019-07-23 07:15:50 UTC

HMDB ID

HMDB0061140

Secondary Accession Numbers

HMDB61140

Metabolite Identification

Common Name

Endoxifen sulfate

Description

Endoxifen sulfate 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. Endoxifen sulfate is a very strong basic compound (based on its pKa). endoxifen sulfate and adenosine 3',5'-diphosphate can be biosynthesized from endoxifen and phosphoadenosine phosphosulfate through the action of the enzyme sulfotransferase 1A1. Endoxifen sulfate is a metabolite of tamoxifen. In humans, endoxifen sulfate is involved in tamoxifen metabolism pathway. 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. Tamoxifen is an antagonist of the estrogen receptor in breast tissue via its active metabolite, hydroxytamoxifen.

Structure

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


  Mrv0541 07221312502D          

 32 34  0  0  0  0            999 V2000
   -1.5321   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2466   -1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2466   -2.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5321   -3.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8177   -2.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8177   -1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5321   -0.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5321   -3.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8177   -4.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2466   -4.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8177   -5.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1032   -3.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6113   -4.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5321   -5.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5321   -6.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8177   -6.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1032   -6.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1032   -5.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9611   -3.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6755   -4.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6755   -5.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9611   -5.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2466   -5.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3900   -5.5982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1045   -5.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8190   -5.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5334   -5.1857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2479   -5.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5321    0.1768    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3290    0.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7353    0.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5321    1.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 18  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 23 10  1  0  0  0  0
 19 10  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
  7 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
M  END

HMDB0061140
     RDKit          3D
Endoxifen sulfate
 59 61  0  0  0  0  0  0  0  0999 V2000
   -3.5744   -2.5283   -1.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2163   -1.8364   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7732   -1.5333   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3232   -0.2824    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1138    0.0092    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6279    1.0101    0.8442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9648    1.3182    0.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8455    0.6375    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2149    0.9411    0.0290 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0455    0.2131   -0.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4885    0.6237   -0.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0738    0.4671    0.5436 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5791    1.3409    1.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3250   -0.3444   -0.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9663   -0.6745   -0.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2181    0.8753    0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1665    1.8749   -0.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9637    2.9900   -0.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8489    3.1849    0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6554    4.2736    0.3728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2013    4.5057   -0.2049 S   0  0  0  0  0  6  0  0  0  0  0  0
   -6.5563    5.9833   -0.2475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4339    3.9827   -1.5832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2972    3.7920    0.8544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8995    2.1935    1.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0940    1.0529    1.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8319   -2.6609    0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1139   -2.5517    1.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0290   -3.5485    1.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0793   -4.6856    0.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1353   -4.7553   -0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7964   -3.7702   -0.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9115   -2.2900   -2.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7209   -3.6094   -1.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5819   -2.0799   -1.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4740   -2.5128    0.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8728   -0.9512    0.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0298    1.5511    1.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3517    2.0862    1.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7378    0.2716   -1.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9650   -0.8837   -0.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5988    1.6725   -1.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0602    0.0040   -1.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0729    0.2529    0.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0906    0.8106    2.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9307    2.1110    1.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4459    1.8876    2.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9731   -0.8944   -1.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6224   -1.4490   -1.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4753    1.7332   -1.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9280    3.7705   -1.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2455    3.9875    0.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5707    2.2836    2.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1419    0.2916    1.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0769   -1.6610    1.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7523   -3.4260    2.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8175   -5.4692    0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1771   -5.6619   -1.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4729   -3.9236   -1.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  8 14  1  0
 14 15  2  0
  4 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  2  0
 21 24  1  0
 19 25  1  0
 25 26  2  0
  3 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 15  5  1  0
 26 16  1  0
 32 27  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  6 38  1  0
  7 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 15 49  1  0
 17 50  1  0
 18 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
 28 55  1  0
 29 56  1  0
 30 57  1  0
 31 58  1  0
 32 59  1  0
M  END


  Mrv0541 07221312502D          

 32 34  0  0  0  0            999 V2000
   -1.5321   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2466   -1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2466   -2.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5321   -3.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8177   -2.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8177   -1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5321   -0.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5321   -3.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8177   -4.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2466   -4.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8177   -5.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1032   -3.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6113   -4.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5321   -5.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5321   -6.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8177   -6.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1032   -6.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1032   -5.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9611   -3.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6755   -4.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6755   -5.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9611   -5.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2466   -5.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3900   -5.5982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1045   -5.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8190   -5.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5334   -5.1857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2479   -5.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5321    0.1768    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3290    0.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7353    0.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5321    1.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
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 14 15  2  0  0  0  0
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 17 18  1  0  0  0  0
 23 10  1  0  0  0  0
 19 10  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
  7 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061140

> <DATABASE_NAME>
hmdb

> <SMILES>
CC\C(=C(\C1=CC=C(OCCNC)C=C1)C1=CC=C(OS(O)(=O)=O)C=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H27NO5S/c1-3-24(19-7-5-4-6-8-19)25(20-9-13-22(14-10-20)30-18-17-26-2)21-11-15-23(16-12-21)31-32(27,28)29/h4-16,26H,3,17-18H2,1-2H3,(H,27,28,29)/b25-24+

> <INCHI_KEY>
DHSITAIKYQFMGG-OCOZRVBESA-N

> <FORMULA>
C25H27NO5S

> <MOLECULAR_WEIGHT>
453.551

> <EXACT_MASS>
453.160993669

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
49.06788310387908

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{4-[(1E)-1-{4-[2-(methylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]phenyl}oxidanesulfonic acid

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
3.970873370082269

> <ALOGPS_LOGS>
-5.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.9985247321819282

> <JCHEM_PKA_STRONGEST_BASIC>
9.510111869441095

> <JCHEM_POLAR_SURFACE_AREA>
84.86

> <JCHEM_REFRACTIVITY>
135.10880000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.18e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{4-[(1E)-1-{4-[2-(methylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]phenyl}oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061140
     RDKit          3D
Endoxifen sulfate
 59 61  0  0  0  0  0  0  0  0999 V2000
   -3.5744   -2.5283   -1.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2163   -1.8364   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7732   -1.5333   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3232   -0.2824    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1138    0.0092    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6279    1.0101    0.8442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9648    1.3182    0.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8455    0.6375    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2149    0.9411    0.0290 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0455    0.2131   -0.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4885    0.6237   -0.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0738    0.4671    0.5436 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5791    1.3409    1.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3250   -0.3444   -0.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9663   -0.6745   -0.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2181    0.8753    0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1665    1.8749   -0.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9637    2.9900   -0.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8489    3.1849    0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6554    4.2736    0.3728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2013    4.5057   -0.2049 S   0  0  0  0  0  6  0  0  0  0  0  0
   -6.5563    5.9833   -0.2475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4339    3.9827   -1.5832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2972    3.7920    0.8544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8995    2.1935    1.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0940    1.0529    1.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8319   -2.6609    0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1139   -2.5517    1.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0290   -3.5485    1.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0793   -4.6856    0.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1353   -4.7553   -0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7964   -3.7702   -0.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9115   -2.2900   -2.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7209   -3.6094   -1.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5819   -2.0799   -1.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4740   -2.5128    0.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8728   -0.9512    0.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0298    1.5511    1.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3517    2.0862    1.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7378    0.2716   -1.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9650   -0.8837   -0.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5988    1.6725   -1.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0602    0.0040   -1.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0729    0.2529    0.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0906    0.8106    2.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9307    2.1110    1.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4459    1.8876    2.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9731   -0.8944   -1.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6224   -1.4490   -1.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4753    1.7332   -1.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9280    3.7705   -1.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2455    3.9875    0.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5707    2.2836    2.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1419    0.2916    1.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0769   -1.6610    1.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7523   -3.4260    2.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8175   -5.4692    0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1771   -5.6619   -1.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4729   -3.9236   -1.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  8 14  1  0
 14 15  2  0
  4 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  2  0
 21 24  1  0
 19 25  1  0
 25 26  2  0
  3 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 15  5  1  0
 26 16  1  0
 32 27  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  6 38  1  0
  7 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 15 49  1  0
 17 50  1  0
 18 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
 28 55  1  0
 29 56  1  0
 30 57  1  0
 31 58  1  0
 32 59  1  0
M  END

HEADER    PROTEIN                                 22-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUL-13         0                                  
HETATM    1  C   UNK     0      -2.860  -2.750   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.194  -3.520   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.194  -5.060   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.860  -5.830   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.526  -5.060   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.526  -3.520   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.860  -1.210   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.860  -7.370   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.526  -8.140   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.194  -8.140   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.526  -9.680   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.193  -7.370   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.141  -8.140   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.860 -10.450   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.860 -11.990   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.526 -12.760   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.193 -11.990   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.193 -10.450   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.527  -7.370   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.861  -8.140   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.861  -9.680   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.527 -10.450   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.194  -9.680   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -8.195 -10.450   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -9.528  -9.680   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -10.862 -10.450   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0     -12.196  -9.680   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0     -13.529 -10.450   0.000  0.00  0.00           C+0
HETATM   29  S   UNK     0      -2.860   0.330   0.000  0.00  0.00           S+0
HETATM   30  O   UNK     0      -4.347   0.729   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -1.373   0.729   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -2.860   1.870   0.000  0.00  0.00           O+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    1   29                                                       
CONECT    8    4    9   10                                                  
CONECT    9    8   11   12                                                  
CONECT   10    8   23   19                                                  
CONECT   11    9   14   18                                                  
CONECT   12    9   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   11   17                                                       
CONECT   19   10   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   10   22                                                       
CONECT   24   21   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29    7   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END

COMPND    HMDB0061140
HETATM    1  C1  UNL     1      -3.574  -2.528  -1.322  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.216  -1.836  -0.024  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.773  -1.533  -0.003  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.323  -0.282   0.002  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.114   0.009   0.011  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.628   1.010   0.844  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.965   1.318   0.854  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.845   0.638   0.030  1.00  0.00           C  
HETATM    9  O1  UNL     1       4.215   0.941   0.029  1.00  0.00           O  
HETATM   10  C9  UNL     1       5.045   0.213  -0.830  1.00  0.00           C  
HETATM   11  C10 UNL     1       6.488   0.624  -0.746  1.00  0.00           C  
HETATM   12  N1  UNL     1       7.074   0.467   0.544  1.00  0.00           N  
HETATM   13  C11 UNL     1       6.579   1.341   1.557  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.325  -0.344  -0.785  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.966  -0.674  -0.811  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.218   0.875   0.076  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.167   1.875  -0.890  1.00  0.00           C  
HETATM   18  C16 UNL     1      -2.964   2.990  -0.796  1.00  0.00           C  
HETATM   19  C17 UNL     1      -3.849   3.185   0.242  1.00  0.00           C  
HETATM   20  O2  UNL     1      -4.655   4.274   0.373  1.00  0.00           O  
HETATM   21  S1  UNL     1      -6.201   4.506  -0.205  1.00  0.00           S  
HETATM   22  O3  UNL     1      -6.556   5.983  -0.248  1.00  0.00           O  
HETATM   23  O4  UNL     1      -6.434   3.983  -1.583  1.00  0.00           O  
HETATM   24  O5  UNL     1      -7.297   3.792   0.854  1.00  0.00           O  
HETATM   25  C18 UNL     1      -3.900   2.194   1.199  1.00  0.00           C  
HETATM   26  C19 UNL     1      -3.094   1.053   1.118  1.00  0.00           C  
HETATM   27  C20 UNL     1      -0.832  -2.661   0.134  1.00  0.00           C  
HETATM   28  C21 UNL     1       0.114  -2.552   1.163  1.00  0.00           C  
HETATM   29  C22 UNL     1       1.029  -3.548   1.352  1.00  0.00           C  
HETATM   30  C23 UNL     1       1.079  -4.686   0.572  1.00  0.00           C  
HETATM   31  C24 UNL     1       0.135  -4.755  -0.426  1.00  0.00           C  
HETATM   32  C25 UNL     1      -0.796  -3.770  -0.641  1.00  0.00           C  
HETATM   33  H1  UNL     1      -2.912  -2.290  -2.162  1.00  0.00           H  
HETATM   34  H2  UNL     1      -3.721  -3.609  -1.151  1.00  0.00           H  
HETATM   35  H3  UNL     1      -4.582  -2.080  -1.644  1.00  0.00           H  
HETATM   36  H4  UNL     1      -3.474  -2.513   0.851  1.00  0.00           H  
HETATM   37  H5  UNL     1      -3.873  -0.951   0.116  1.00  0.00           H  
HETATM   38  H6  UNL     1      -0.030   1.551   1.490  1.00  0.00           H  
HETATM   39  H7  UNL     1       2.352   2.086   1.495  1.00  0.00           H  
HETATM   40  H8  UNL     1       4.738   0.272  -1.895  1.00  0.00           H  
HETATM   41  H9  UNL     1       4.965  -0.884  -0.575  1.00  0.00           H  
HETATM   42  H10 UNL     1       6.599   1.672  -1.090  1.00  0.00           H  
HETATM   43  H11 UNL     1       7.060   0.004  -1.464  1.00  0.00           H  
HETATM   44  H12 UNL     1       8.073   0.253   0.570  1.00  0.00           H  
HETATM   45  H13 UNL     1       6.091   0.811   2.401  1.00  0.00           H  
HETATM   46  H14 UNL     1       5.931   2.111   1.101  1.00  0.00           H  
HETATM   47  H15 UNL     1       7.446   1.888   2.027  1.00  0.00           H  
HETATM   48  H16 UNL     1       2.973  -0.894  -1.438  1.00  0.00           H  
HETATM   49  H17 UNL     1       0.622  -1.449  -1.477  1.00  0.00           H  
HETATM   50  H18 UNL     1      -1.475   1.733  -1.711  1.00  0.00           H  
HETATM   51  H19 UNL     1      -2.928   3.771  -1.544  1.00  0.00           H  
HETATM   52  H20 UNL     1      -8.246   3.987   0.578  1.00  0.00           H  
HETATM   53  H21 UNL     1      -4.571   2.284   2.039  1.00  0.00           H  
HETATM   54  H22 UNL     1      -3.142   0.292   1.904  1.00  0.00           H  
HETATM   55  H23 UNL     1       0.077  -1.661   1.785  1.00  0.00           H  
HETATM   56  H24 UNL     1       1.752  -3.426   2.166  1.00  0.00           H  
HETATM   57  H25 UNL     1       1.817  -5.469   0.740  1.00  0.00           H  
HETATM   58  H26 UNL     1       0.177  -5.662  -1.046  1.00  0.00           H  
HETATM   59  H27 UNL     1      -1.473  -3.924  -1.449  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3   36   37
CONECT    3    4    4   27
CONECT    4    5   16
CONECT    5    6    6   15
CONECT    6    7   38
CONECT    7    8    8   39
CONECT    8    9   14
CONECT    9   10
CONECT   10   11   40   41
CONECT   11   12   42   43
CONECT   12   13   44
CONECT   13   45   46   47
CONECT   14   15   15   48
CONECT   15   49
CONECT   16   17   17   26
CONECT   17   18   50
CONECT   18   19   19   51
CONECT   19   20   25
CONECT   20   21
CONECT   21   22   22   23   23
CONECT   21   24
CONECT   24   52
CONECT   25   26   26   53
CONECT   26   54
CONECT   27   28   28   32
CONECT   28   29   55
CONECT   29   30   30   56
CONECT   30   31   57
CONECT   31   32   32   58
CONECT   32   59
END

HMDB0061140
     RDKit          3D
Endoxifen sulfate
 59 61  0  0  0  0  0  0  0  0999 V2000
   -3.5744   -2.5283   -1.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2163   -1.8364   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7732   -1.5333   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3232   -0.2824    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1138    0.0092    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6279    1.0101    0.8442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9648    1.3182    0.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8455    0.6375    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2149    0.9411    0.0290 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0455    0.2131   -0.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4885    0.6237   -0.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0738    0.4671    0.5436 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5791    1.3409    1.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3250   -0.3444   -0.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9663   -0.6745   -0.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2181    0.8753    0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1665    1.8749   -0.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9637    2.9900   -0.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8489    3.1849    0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6554    4.2736    0.3728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2013    4.5057   -0.2049 S   0  0  0  0  0  6  0  0  0  0  0  0
   -6.5563    5.9833   -0.2475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4339    3.9827   -1.5832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2972    3.7920    0.8544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8995    2.1935    1.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0940    1.0529    1.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8319   -2.6609    0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1139   -2.5517    1.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0290   -3.5485    1.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0793   -4.6856    0.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1353   -4.7553   -0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7964   -3.7702   -0.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9115   -2.2900   -2.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7209   -3.6094   -1.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5819   -2.0799   -1.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4740   -2.5128    0.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8728   -0.9512    0.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0298    1.5511    1.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3517    2.0862    1.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7378    0.2716   -1.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9650   -0.8837   -0.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5988    1.6725   -1.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0602    0.0040   -1.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0729    0.2529    0.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0906    0.8106    2.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9307    2.1110    1.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4459    1.8876    2.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9731   -0.8944   -1.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6224   -1.4490   -1.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4753    1.7332   -1.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9280    3.7705   -1.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2455    3.9875    0.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5707    2.2836    2.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1419    0.2916    1.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0769   -1.6610    1.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7523   -3.4260    2.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8175   -5.4692    0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1771   -5.6619   -1.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4729   -3.9236   -1.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  8 14  1  0
 14 15  2  0
  4 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  2  0
 21 24  1  0
 19 25  1  0
 25 26  2  0
  3 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 15  5  1  0
 26 16  1  0
 32 27  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  6 38  1  0
  7 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 15 49  1  0
 17 50  1  0
 18 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
 28 55  1  0
 29 56  1  0
 30 57  1  0
 31 58  1  0
 32 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Endoxifen sulfuric acid	Generator
Endoxifen sulphate	Generator
Endoxifen sulphuric acid	Generator

Chemical Formula

C₂₅H₂₇NO₅S

Average Molecular Weight

453.551

Monoisotopic Molecular Weight

453.160993669

IUPAC Name

{4-[(1E)-1-{4-[2-(methylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]phenyl}oxidanesulfonic acid

Traditional Name

{4-[(1E)-1-{4-[2-(methylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]phenyl}oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

CC\C(=C(\C1=CC=C(OCCNC)C=C1)C1=CC=C(OS(O)(=O)=O)C=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C25H27NO5S/c1-3-24(19-7-5-4-6-8-19)25(20-9-13-22(14-10-20)30-18-17-26-2)21-11-15-23(16-12-21)31-32(27,28)29/h4-16,26H,3,17-18H2,1-2H3,(H,27,28,29)/b25-24+

InChI Key

DHSITAIKYQFMGG-OCOZRVBESA-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
Phenylsulfate
Arylsulfate
Phenylpropane
Phenoxy compound
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Secondary aliphatic amine
Ether
Secondary amine
Organonitrogen compound
Organic oxide
Amine
Organopnictogen compound
Organic nitrogen compound
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

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	0.00052 g/L	ALOGPS
logP	2.64	ALOGPS
logP	3.97	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
pKa (Strongest Basic)	9.51	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	84.86 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	135.11 m³·mol⁻¹	ChemAxon
Polarizability	49.07 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	210.397	31661259
DarkChem	[M-H]-	207.373	31661259
DeepCCS	[M+H]+	209.768	30932474
DeepCCS	[M-H]-	207.41	30932474
DeepCCS	[M-2H]-	240.678	30932474
DeepCCS	[M+Na]+	217.182	30932474
AllCCS	[M+H]+	211.2	32859911
AllCCS	[M+H-H2O]+	208.8	32859911
AllCCS	[M+NH4]+	213.4	32859911
AllCCS	[M+Na]+	214.0	32859911
AllCCS	[M-H]-	205.4	32859911
AllCCS	[M+Na-2H]-	205.8	32859911
AllCCS	[M+HCOO]-	206.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	8.83 minutes	32390414
Predicted by Siyang on May 30, 2022	15.813 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.69 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2450.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	311.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	220.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	205.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	247.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	664.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	672.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	145.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1346.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	603.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1623.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	433.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	411.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	232.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	178.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Endoxifen sulfate	CC\C(=C(\C1=CC=C(OCCNC)C=C1)C1=CC=C(OS(O)(=O)=O)C=C1)C1=CC=CC=C1	5661.4	Standard polar	33892256
Endoxifen sulfate	CC\C(=C(\C1=CC=C(OCCNC)C=C1)C1=CC=C(OS(O)(=O)=O)C=C1)C1=CC=CC=C1	3413.4	Standard non polar	33892256
Endoxifen sulfate	CC\C(=C(\C1=CC=C(OCCNC)C=C1)C1=CC=C(OS(O)(=O)=O)C=C1)C1=CC=CC=C1	3579.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Endoxifen sulfate,1TMS,isomer #1	CC/C(=C(/C1=CC=C(OCCNC)C=C1)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C1)C1=CC=CC=C1	3780.4	Semi standard non polar	33892256
Endoxifen sulfate,1TMS,isomer #1	CC/C(=C(/C1=CC=C(OCCNC)C=C1)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C1)C1=CC=CC=C1	3604.8	Standard non polar	33892256
Endoxifen sulfate,1TMS,isomer #1	CC/C(=C(/C1=CC=C(OCCNC)C=C1)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C1)C1=CC=CC=C1	4913.4	Standard polar	33892256
Endoxifen sulfate,1TMS,isomer #2	CC/C(=C(/C1=CC=C(OCCN(C)[Si](C)(C)C)C=C1)C1=CC=C(OS(=O)(=O)O)C=C1)C1=CC=CC=C1	4023.6	Semi standard non polar	33892256
Endoxifen sulfate,1TMS,isomer #2	CC/C(=C(/C1=CC=C(OCCN(C)[Si](C)(C)C)C=C1)C1=CC=C(OS(=O)(=O)O)C=C1)C1=CC=CC=C1	3678.3	Standard non polar	33892256
Endoxifen sulfate,1TMS,isomer #2	CC/C(=C(/C1=CC=C(OCCN(C)[Si](C)(C)C)C=C1)C1=CC=C(OS(=O)(=O)O)C=C1)C1=CC=CC=C1	5011.6	Standard polar	33892256
Endoxifen sulfate,2TMS,isomer #1	CC/C(=C(/C1=CC=C(OCCN(C)[Si](C)(C)C)C=C1)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C1)C1=CC=CC=C1	3910.1	Semi standard non polar	33892256
Endoxifen sulfate,2TMS,isomer #1	CC/C(=C(/C1=CC=C(OCCN(C)[Si](C)(C)C)C=C1)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C1)C1=CC=CC=C1	3761.8	Standard non polar	33892256
Endoxifen sulfate,2TMS,isomer #1	CC/C(=C(/C1=CC=C(OCCN(C)[Si](C)(C)C)C=C1)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C1)C1=CC=CC=C1	4709.6	Standard polar	33892256
Endoxifen sulfate,1TBDMS,isomer #1	CC/C(=C(/C1=CC=C(OCCNC)C=C1)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1)C1=CC=CC=C1	3991.6	Semi standard non polar	33892256
Endoxifen sulfate,1TBDMS,isomer #1	CC/C(=C(/C1=CC=C(OCCNC)C=C1)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1)C1=CC=CC=C1	3841.6	Standard non polar	33892256
Endoxifen sulfate,1TBDMS,isomer #1	CC/C(=C(/C1=CC=C(OCCNC)C=C1)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1)C1=CC=CC=C1	4833.1	Standard polar	33892256
Endoxifen sulfate,1TBDMS,isomer #2	CC/C(=C(/C1=CC=C(OCCN(C)[Si](C)(C)C(C)(C)C)C=C1)C1=CC=C(OS(=O)(=O)O)C=C1)C1=CC=CC=C1	4240.5	Semi standard non polar	33892256
Endoxifen sulfate,1TBDMS,isomer #2	CC/C(=C(/C1=CC=C(OCCN(C)[Si](C)(C)C(C)(C)C)C=C1)C1=CC=C(OS(=O)(=O)O)C=C1)C1=CC=CC=C1	3867.5	Standard non polar	33892256
Endoxifen sulfate,1TBDMS,isomer #2	CC/C(=C(/C1=CC=C(OCCN(C)[Si](C)(C)C(C)(C)C)C=C1)C1=CC=C(OS(=O)(=O)O)C=C1)C1=CC=CC=C1	5015.9	Standard polar	33892256
Endoxifen sulfate,2TBDMS,isomer #1	CC/C(=C(/C1=CC=C(OCCN(C)[Si](C)(C)C(C)(C)C)C=C1)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1)C1=CC=CC=C1	4344.0	Semi standard non polar	33892256
Endoxifen sulfate,2TBDMS,isomer #1	CC/C(=C(/C1=CC=C(OCCN(C)[Si](C)(C)C(C)(C)C)C=C1)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1)C1=CC=CC=C1	4189.0	Standard non polar	33892256
Endoxifen sulfate,2TBDMS,isomer #1	CC/C(=C(/C1=CC=C(OCCN(C)[Si](C)(C)C(C)(C)C)C=C1)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1)C1=CC=CC=C1	4691.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Endoxifen sulfate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9105200000-70048c179a2a85e6d579	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Endoxifen sulfate 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 - Endoxifen sulfate 10V, Positive-QTOF	splash10-0udi-2204900000-c4e23e990b08fb564462	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Endoxifen sulfate 20V, Positive-QTOF	splash10-0a4i-9326400000-d451d71578afcb6363f2	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Endoxifen sulfate 40V, Positive-QTOF	splash10-0a4l-9162000000-d391f022dd95428d9c73	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Endoxifen sulfate 10V, Negative-QTOF	splash10-0udi-0002900000-7e9696a907c4e1a035fc	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Endoxifen sulfate 20V, Negative-QTOF	splash10-00dj-1019100000-06fe6f3ab72d9e1d24f8	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Endoxifen sulfate 40V, Negative-QTOF	splash10-02aj-6039000000-046aafbff611957414e0	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Endoxifen sulfate 10V, Negative-QTOF	splash10-0udi-0001900000-5301293a20c59e1694a7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Endoxifen sulfate 20V, Negative-QTOF	splash10-0udj-0009800000-810de3bf4102015ff5e1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Endoxifen sulfate 40V, Negative-QTOF	splash10-0002-2019200000-221498ef3c2ba91dfd73	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Endoxifen sulfate 10V, Positive-QTOF	splash10-0udi-0001900000-9b7624d6450a69f0eb95	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Endoxifen sulfate 20V, Positive-QTOF	splash10-0zg0-1105900000-bc7792296e151943bbfb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Endoxifen sulfate 40V, Positive-QTOF	splash10-05rr-9657100000-2dc572260c4e4c91fee8	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane (predicted from logP)

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

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

Not Available

METLIN ID

Not Available

PubChem Compound

131770047

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 Endoxifen sulfate (HMDB0061140)

MOL for HMDB0061140 (Endoxifen sulfate)

3D MOL for HMDB0061140 (Endoxifen sulfate)

3D SDF for HMDB0061140 (Endoxifen sulfate)

3D-SDF for HMDB0061140 (Endoxifen sulfate)

PDB for HMDB0061140 (Endoxifen sulfate)

3D PDB for HMDB0061140 (Endoxifen sulfate)

SMILES for HMDB0061140 (Endoxifen sulfate)

INCHI for HMDB0061140 (Endoxifen sulfate)

Structure for HMDB0061140 (Endoxifen sulfate)

3D Structure for HMDB0061140 (Endoxifen sulfate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra