Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-06-15 18:06:18 UTC

Update Date

2021-09-14 15:44:57 UTC

HMDB ID

HMDB0060622

Secondary Accession Numbers

HMDB60622

Metabolite Identification

Common Name

Endoxifen O-glucuronide

Description

Endoxifen O-glucuronide belongs to the class of organic compounds known as stilbene glycosides. Stilbene glycosides are compounds structurally characterized by the presence of a carbohydrate moiety glycosidically linked to the stilbene skeleton. Endoxifen O-glucuronide is a very strong basic compound (based on its pKa). Endoxifen O-glucuronide is a metabolite of tamoxifen. endoxifen O-glucuronide and uridine 5'-diphosphate can be biosynthesized from endoxifen and uridine diphosphate glucuronic acid through the action of the enzyme UDP-glucuronosyltransferase 1-10. In humans, endoxifen O-glucuronide is involved in tamoxifen action pathway. 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.

Structure

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


  Mrv0541 06151311062D          

 40 43  0  0  0  0            999 V2000
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
  5 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  1  0  0  0  0
 23 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 19 33  1  0  0  0  0
 33 34  2  0  0  0  0
 16 34  1  0  0  0  0
  3 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
M  END

HMDB0060622
     RDKit          3D
Endoxifen O-glucuronide
 77 80  0  0  0  0  0  0  0  0999 V2000
   -3.5674   -3.9972    0.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6655   -3.6082    1.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4652   -2.7686    1.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5718   -3.4034    0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6428   -3.1960   -1.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2058   -3.8220   -2.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1700   -4.6929   -1.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2779   -4.9298   -0.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4478   -4.3150    0.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5499   -1.3288    1.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4891   -0.4445    0.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6566    0.8133    1.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5493    1.7370    0.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3284    1.4933   -0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2351    2.3502   -0.8038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6602    3.6046   -0.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3435    3.7533    0.8686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7022    5.1580    1.0141 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7227    5.5860    0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1690    0.2659   -0.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2616   -0.6486   -0.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1491   -0.8075    1.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1460   -0.3654   -0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4126    0.0964   -0.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3689    0.1025    0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6356    0.5498    0.2127 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1842    1.0463   -0.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1940    0.1358   -1.3543 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9172   -0.2551   -0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8898   -1.2928   -0.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9723   -1.6921   -1.7965 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7141   -1.8297    0.3622 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6007    0.9419    0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9914    0.7434    0.2606 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3040    2.2286   -0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0347    2.3990   -1.5303 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8317    2.3946   -0.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6854    3.2230   -1.7493 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0890   -0.3494    1.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8086   -0.7972    2.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3947   -3.2698    0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9592   -4.1445   -0.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0820   -4.9496    0.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3468   -4.5911    2.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2259   -3.1120    2.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8160   -3.0033    2.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -2.5396   -1.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1199   -3.6336   -3.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8243   -5.1729   -2.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0377   -5.6191    0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5730   -4.5380    1.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6278   -1.1421    2.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0854    1.0780    2.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6394    2.6951    1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4446    3.9039   -1.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8786    4.4003   -0.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7658    3.4708    1.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3055    3.1862    0.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8733    5.4076    2.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5828    4.8641    0.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1130    6.5685    0.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3669    5.6932   -0.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7674    0.0367   -1.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2104   -1.5679   -0.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5724   -0.3444   -1.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6524    0.4551   -1.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5122    1.1289   -1.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2495   -0.6872    0.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5485   -2.3782    0.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3979    1.0537    1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4015    1.5334    0.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5899    3.0690    0.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9952    2.5060   -1.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3055    2.8905    0.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5804    4.1566   -1.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8582   -0.3361    2.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6072   -1.1471    3.0273 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  3 10  1  0
 10 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
 18 19  1  0
 14 20  1  0
 20 21  2  0
 10 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 29 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 25 39  1  0
 39 40  2  0
  9  4  1  0
 21 11  1  0
 40 22  1  0
 37 27  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  2 45  1  0
  3 46  1  0
  5 47  1  0
  6 48  1  0
  7 49  1  0
  8 50  1  0
  9 51  1  0
 10 52  1  0
 12 53  1  0
 13 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  0
 19 60  1  0
 19 61  1  0
 19 62  1  0
 20 63  1  0
 21 64  1  0
 23 65  1  0
 24 66  1  0
 27 67  1  0
 29 68  1  0
 32 69  1  0
 33 70  1  0
 34 71  1  0
 35 72  1  0
 36 73  1  0
 37 74  1  0
 38 75  1  0
 39 76  1  0
 40 77  1  0
M  END


  Mrv0541 06151311062D          

 40 43  0  0  0  0            999 V2000
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
  5 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  1  0  0  0  0
 23 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 19 33  1  0  0  0  0
 33 34  2  0  0  0  0
 16 34  1  0  0  0  0
  3 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060622

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C(C1=CC=C(OCCNC)C=C1)C1=CC=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H37NO8/c1-3-24(19-7-5-4-6-8-19)25(20-9-13-22(14-10-20)38-18-17-32-2)21-11-15-23(16-12-21)39-31-28(35)26(33)27(34)29(40-31)30(36)37/h4-16,24-29,31-35H,3,17-18H2,1-2H3,(H,36,37)

> <INCHI_KEY>
PWUOWFLVEJOLMS-UHFFFAOYSA-N

> <FORMULA>
C31H37NO8

> <MOLECULAR_WEIGHT>
551.6274

> <EXACT_MASS>
551.251917165

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
59.79732803812576

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-[4-(1-{4-[2-(methylamino)ethoxy]phenyl}-2-phenylbutyl)phenoxy]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
3.41

> <JCHEM_LOGP>
1.416684872112293

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.217616908627772

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9578422005613336

> <JCHEM_PKA_STRONGEST_BASIC>
9.519046484953746

> <JCHEM_POLAR_SURFACE_AREA>
137.71

> <JCHEM_REFRACTIVITY>
147.36969999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-[4-(1-{4-[2-(methylamino)ethoxy]phenyl}-2-phenylbutyl)phenoxy]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060622
     RDKit          3D
Endoxifen O-glucuronide
 77 80  0  0  0  0  0  0  0  0999 V2000
   -3.5674   -3.9972    0.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6655   -3.6082    1.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4652   -2.7686    1.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5718   -3.4034    0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6428   -3.1960   -1.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2058   -3.8220   -2.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1700   -4.6929   -1.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2779   -4.9298   -0.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4478   -4.3150    0.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5499   -1.3288    1.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4891   -0.4445    0.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6566    0.8133    1.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5493    1.7370    0.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3284    1.4933   -0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2351    2.3502   -0.8038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6602    3.6046   -0.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3435    3.7533    0.8686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7022    5.1580    1.0141 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7227    5.5860    0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1690    0.2659   -0.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2616   -0.6486   -0.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1491   -0.8075    1.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1460   -0.3654   -0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4126    0.0964   -0.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3689    0.1025    0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6356    0.5498    0.2127 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1842    1.0463   -0.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1940    0.1358   -1.3543 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9172   -0.2551   -0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8898   -1.2928   -0.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9723   -1.6921   -1.7965 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7141   -1.8297    0.3622 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6007    0.9419    0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9914    0.7434    0.2606 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3040    2.2286   -0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0347    2.3990   -1.5303 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8317    2.3946   -0.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6854    3.2230   -1.7493 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0890   -0.3494    1.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8086   -0.7972    2.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3947   -3.2698    0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9592   -4.1445   -0.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0820   -4.9496    0.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3468   -4.5911    2.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2259   -3.1120    2.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8160   -3.0033    2.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -2.5396   -1.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1199   -3.6336   -3.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8243   -5.1729   -2.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0377   -5.6191    0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5730   -4.5380    1.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6278   -1.1421    2.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0854    1.0780    2.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6394    2.6951    1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4446    3.9039   -1.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8786    4.4003   -0.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7658    3.4708    1.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3055    3.1862    0.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8733    5.4076    2.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5828    4.8641    0.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1130    6.5685    0.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3669    5.6932   -0.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7674    0.0367   -1.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2104   -1.5679   -0.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5724   -0.3444   -1.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6524    0.4551   -1.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5122    1.1289   -1.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2495   -0.6872    0.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5485   -2.3782    0.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3979    1.0537    1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4015    1.5334    0.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5899    3.0690    0.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9952    2.5060   -1.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3055    2.8905    0.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5804    4.1566   -1.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8582   -0.3361    2.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6072   -1.1471    3.0273 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  3 10  1  0
 10 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
 18 19  1  0
 14 20  1  0
 20 21  2  0
 10 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 29 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 25 39  1  0
 39 40  2  0
  9  4  1  0
 21 11  1  0
 40 22  1  0
 37 27  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  2 45  1  0
  3 46  1  0
  5 47  1  0
  6 48  1  0
  7 49  1  0
  8 50  1  0
  9 51  1  0
 10 52  1  0
 12 53  1  0
 13 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  0
 19 60  1  0
 19 61  1  0
 19 62  1  0
 20 63  1  0
 21 64  1  0
 23 65  1  0
 24 66  1  0
 27 67  1  0
 29 68  1  0
 32 69  1  0
 33 70  1  0
 34 71  1  0
 35 72  1  0
 36 73  1  0
 37 74  1  0
 38 75  1  0
 39 76  1  0
 40 77  1  0
M  END

HEADER    PROTEIN                                 15-JUN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-JUN-13         0                                  
HETATM    1  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       0.000 -12.320   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   35                                                  
CONECT    4    3    5   16                                                  
CONECT    5    4    6   15                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14    8   15                                                       
CONECT   15   14    5                                                       
CONECT   16    4   17   34                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   33                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   28                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   30                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   21   29                                                  
CONECT   29   28                                                            
CONECT   30   23   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   19   34                                                       
CONECT   34   33   16                                                       
CONECT   35    3   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   35                                                       
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

COMPND    HMDB0060622
HETATM    1  C1  UNL     1      -3.567  -3.997   0.426  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.665  -3.608   1.561  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.465  -2.769   1.154  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.572  -3.403   0.185  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.643  -3.196  -1.167  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.206  -3.822  -2.086  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.170  -4.693  -1.660  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.278  -4.930  -0.325  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.448  -4.315   0.550  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.550  -1.329   1.299  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.489  -0.445   0.709  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.657   0.813   1.334  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.549   1.737   0.850  1.00  0.00           C  
HETATM   14  C14 UNL     1      -4.328   1.493  -0.264  1.00  0.00           C  
HETATM   15  O1  UNL     1      -5.235   2.350  -0.804  1.00  0.00           O  
HETATM   16  C15 UNL     1      -5.660   3.605  -0.461  1.00  0.00           C  
HETATM   17  C16 UNL     1      -6.343   3.753   0.869  1.00  0.00           C  
HETATM   18  N1  UNL     1      -6.702   5.158   1.014  1.00  0.00           N  
HETATM   19  C17 UNL     1      -7.723   5.586   0.109  1.00  0.00           C  
HETATM   20  C18 UNL     1      -4.169   0.266  -0.879  1.00  0.00           C  
HETATM   21  C19 UNL     1      -3.262  -0.649  -0.371  1.00  0.00           C  
HETATM   22  C20 UNL     1      -0.149  -0.808   1.028  1.00  0.00           C  
HETATM   23  C21 UNL     1       0.146  -0.365  -0.224  1.00  0.00           C  
HETATM   24  C22 UNL     1       1.413   0.096  -0.523  1.00  0.00           C  
HETATM   25  C23 UNL     1       2.369   0.102   0.464  1.00  0.00           C  
HETATM   26  O2  UNL     1       3.636   0.550   0.213  1.00  0.00           O  
HETATM   27  C24 UNL     1       4.184   1.046  -0.954  1.00  0.00           C  
HETATM   28  O3  UNL     1       5.194   0.136  -1.354  1.00  0.00           O  
HETATM   29  C25 UNL     1       5.917  -0.255  -0.226  1.00  0.00           C  
HETATM   30  C26 UNL     1       6.890  -1.293  -0.601  1.00  0.00           C  
HETATM   31  O4  UNL     1       6.972  -1.692  -1.796  1.00  0.00           O  
HETATM   32  O5  UNL     1       7.714  -1.830   0.362  1.00  0.00           O  
HETATM   33  C27 UNL     1       6.601   0.942   0.346  1.00  0.00           C  
HETATM   34  O6  UNL     1       7.991   0.743   0.261  1.00  0.00           O  
HETATM   35  C28 UNL     1       6.304   2.229  -0.374  1.00  0.00           C  
HETATM   36  O7  UNL     1       7.035   2.399  -1.530  1.00  0.00           O  
HETATM   37  C29 UNL     1       4.832   2.395  -0.639  1.00  0.00           C  
HETATM   38  O8  UNL     1       4.685   3.223  -1.749  1.00  0.00           O  
HETATM   39  C30 UNL     1       2.089  -0.349   1.769  1.00  0.00           C  
HETATM   40  C31 UNL     1       0.809  -0.797   2.002  1.00  0.00           C  
HETATM   41  H1  UNL     1      -4.395  -3.270   0.274  1.00  0.00           H  
HETATM   42  H2  UNL     1      -2.959  -4.144  -0.481  1.00  0.00           H  
HETATM   43  H3  UNL     1      -4.082  -4.950   0.709  1.00  0.00           H  
HETATM   44  H4  UNL     1      -2.347  -4.591   2.029  1.00  0.00           H  
HETATM   45  H5  UNL     1      -3.226  -3.112   2.395  1.00  0.00           H  
HETATM   46  H6  UNL     1      -0.816  -3.003   2.153  1.00  0.00           H  
HETATM   47  H7  UNL     1      -1.348  -2.540  -1.580  1.00  0.00           H  
HETATM   48  H8  UNL     1       0.120  -3.634  -3.144  1.00  0.00           H  
HETATM   49  H9  UNL     1       1.824  -5.173  -2.391  1.00  0.00           H  
HETATM   50  H10 UNL     1       2.038  -5.619   0.038  1.00  0.00           H  
HETATM   51  H11 UNL     1       0.573  -4.538   1.596  1.00  0.00           H  
HETATM   52  H12 UNL     1      -1.628  -1.142   2.443  1.00  0.00           H  
HETATM   53  H13 UNL     1      -2.085   1.078   2.208  1.00  0.00           H  
HETATM   54  H14 UNL     1      -3.639   2.695   1.349  1.00  0.00           H  
HETATM   55  H15 UNL     1      -6.445   3.904  -1.228  1.00  0.00           H  
HETATM   56  H16 UNL     1      -4.879   4.400  -0.555  1.00  0.00           H  
HETATM   57  H17 UNL     1      -5.766   3.471   1.738  1.00  0.00           H  
HETATM   58  H18 UNL     1      -7.306   3.186   0.900  1.00  0.00           H  
HETATM   59  H19 UNL     1      -6.873   5.408   2.001  1.00  0.00           H  
HETATM   60  H20 UNL     1      -8.583   4.864   0.117  1.00  0.00           H  
HETATM   61  H21 UNL     1      -8.113   6.569   0.507  1.00  0.00           H  
HETATM   62  H22 UNL     1      -7.367   5.693  -0.924  1.00  0.00           H  
HETATM   63  H23 UNL     1      -4.767   0.037  -1.763  1.00  0.00           H  
HETATM   64  H24 UNL     1      -3.210  -1.568  -0.905  1.00  0.00           H  
HETATM   65  H25 UNL     1      -0.572  -0.344  -1.019  1.00  0.00           H  
HETATM   66  H26 UNL     1       1.652   0.455  -1.539  1.00  0.00           H  
HETATM   67  H27 UNL     1       3.512   1.129  -1.823  1.00  0.00           H  
HETATM   68  H28 UNL     1       5.249  -0.687   0.552  1.00  0.00           H  
HETATM   69  H29 UNL     1       8.548  -2.378   0.112  1.00  0.00           H  
HETATM   70  H30 UNL     1       6.398   1.054   1.452  1.00  0.00           H  
HETATM   71  H31 UNL     1       8.402   1.533   0.723  1.00  0.00           H  
HETATM   72  H32 UNL     1       6.590   3.069   0.319  1.00  0.00           H  
HETATM   73  H33 UNL     1       7.995   2.506  -1.317  1.00  0.00           H  
HETATM   74  H34 UNL     1       4.306   2.891   0.210  1.00  0.00           H  
HETATM   75  H35 UNL     1       4.580   4.157  -1.442  1.00  0.00           H  
HETATM   76  H36 UNL     1       2.858  -0.336   2.534  1.00  0.00           H  
HETATM   77  H37 UNL     1       0.607  -1.147   3.027  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3   44   45
CONECT    3    4   10   46
CONECT    4    5    5    9
CONECT    5    6   47
CONECT    6    7    7   48
CONECT    7    8   49
CONECT    8    9    9   50
CONECT    9   51
CONECT   10   11   22   52
CONECT   11   12   12   21
CONECT   12   13   53
CONECT   13   14   14   54
CONECT   14   15   20
CONECT   15   16
CONECT   16   17   55   56
CONECT   17   18   57   58
CONECT   18   19   59
CONECT   19   60   61   62
CONECT   20   21   21   63
CONECT   21   64
CONECT   22   23   23   40
CONECT   23   24   65
CONECT   24   25   25   66
CONECT   25   26   39
CONECT   26   27
CONECT   27   28   37   67
CONECT   28   29
CONECT   29   30   33   68
CONECT   30   31   31   32
CONECT   32   69
CONECT   33   34   35   70
CONECT   34   71
CONECT   35   36   37   72
CONECT   36   73
CONECT   37   38   74
CONECT   38   75
CONECT   39   40   40   76
CONECT   40   77
END

HMDB0060622
     RDKit          3D
Endoxifen O-glucuronide
 77 80  0  0  0  0  0  0  0  0999 V2000
   -3.5674   -3.9972    0.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6655   -3.6082    1.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4652   -2.7686    1.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5718   -3.4034    0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6428   -3.1960   -1.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2058   -3.8220   -2.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1700   -4.6929   -1.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2779   -4.9298   -0.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4478   -4.3150    0.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5499   -1.3288    1.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4891   -0.4445    0.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6566    0.8133    1.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5493    1.7370    0.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3284    1.4933   -0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2351    2.3502   -0.8038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6602    3.6046   -0.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3435    3.7533    0.8686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7022    5.1580    1.0141 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7227    5.5860    0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1690    0.2659   -0.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2616   -0.6486   -0.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1491   -0.8075    1.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1460   -0.3654   -0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4126    0.0964   -0.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3689    0.1025    0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6356    0.5498    0.2127 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1842    1.0463   -0.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1940    0.1358   -1.3543 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9172   -0.2551   -0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8898   -1.2928   -0.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9723   -1.6921   -1.7965 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7141   -1.8297    0.3622 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6007    0.9419    0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9914    0.7434    0.2606 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3040    2.2286   -0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0347    2.3990   -1.5303 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8317    2.3946   -0.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6854    3.2230   -1.7493 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0890   -0.3494    1.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8086   -0.7972    2.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3947   -3.2698    0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9592   -4.1445   -0.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0820   -4.9496    0.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3468   -4.5911    2.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2259   -3.1120    2.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8160   -3.0033    2.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -2.5396   -1.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1199   -3.6336   -3.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8243   -5.1729   -2.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0377   -5.6191    0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5730   -4.5380    1.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6278   -1.1421    2.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0854    1.0780    2.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6394    2.6951    1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4446    3.9039   -1.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8786    4.4003   -0.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7658    3.4708    1.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3055    3.1862    0.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8733    5.4076    2.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5828    4.8641    0.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1130    6.5685    0.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3669    5.6932   -0.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7674    0.0367   -1.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2104   -1.5679   -0.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5724   -0.3444   -1.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6524    0.4551   -1.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5122    1.1289   -1.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2495   -0.6872    0.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5485   -2.3782    0.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3979    1.0537    1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4015    1.5334    0.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5899    3.0690    0.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9952    2.5060   -1.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3055    2.8905    0.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5804    4.1566   -1.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8582   -0.3361    2.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6072   -1.1471    3.0273 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  3 10  1  0
 10 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
 18 19  1  0
 14 20  1  0
 20 21  2  0
 10 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 29 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 25 39  1  0
 39 40  2  0
  9  4  1  0
 21 11  1  0
 40 22  1  0
 37 27  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  2 45  1  0
  3 46  1  0
  5 47  1  0
  6 48  1  0
  7 49  1  0
  8 50  1  0
  9 51  1  0
 10 52  1  0
 12 53  1  0
 13 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  0
 19 60  1  0
 19 61  1  0
 19 62  1  0
 20 63  1  0
 21 64  1  0
 23 65  1  0
 24 66  1  0
 27 67  1  0
 29 68  1  0
 32 69  1  0
 33 70  1  0
 34 71  1  0
 35 72  1  0
 36 73  1  0
 37 74  1  0
 38 75  1  0
 39 76  1  0
 40 77  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₁H₃₇NO₈

Average Molecular Weight

551.6274

Monoisotopic Molecular Weight

551.251917165

IUPAC Name

3,4,5-trihydroxy-6-[4-(1-{4-[2-(methylamino)ethoxy]phenyl}-2-phenylbutyl)phenoxy]oxane-2-carboxylic acid

Traditional Name

3,4,5-trihydroxy-6-[4-(1-{4-[2-(methylamino)ethoxy]phenyl}-2-phenylbutyl)phenoxy]oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CCC(C(C1=CC=C(OCCNC)C=C1)C1=CC=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C31H37NO8/c1-3-24(19-7-5-4-6-8-19)25(20-9-13-22(14-10-20)38-18-17-32-2)21-11-15-23(16-12-21)39-31-28(35)26(33)27(34)29(40-31)30(36)37/h4-16,24-29,31-35H,3,17-18H2,1-2H3,(H,36,37)

InChI Key

PWUOWFLVEJOLMS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbene glycosides. Stilbene glycosides are compounds structurally characterized by the presence of a carbohydrate moiety glycosidically linked to the stilbene skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Stilbene glycosides

Direct Parent

Stilbene glycosides

Alternative Parents

Substituents

Stilbene glycoside
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Diphenylmethane
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Phenylpropane
Phenoxy compound
Phenol ether
Alkyl aryl ether
Beta-hydroxy acid
Monosaccharide
Hydroxy acid
Fatty acyl
Pyran
Monocyclic benzene moiety
Oxane
Benzenoid
Amino acid
Secondary alcohol
Amino acid or derivatives
Oxacycle
Organoheterocyclic compound
Secondary amine
Carboxylic acid derivative
Carboxylic acid
Secondary aliphatic amine
Polyol
Ether
Acetal
Monocarboxylic acid or derivatives
Organic oxide
Amine
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Alcohol
Hydrocarbon derivative
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	0.014 g/L	ALOGPS
logP	3.41	ALOGPS
logP	1.42	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	2.96	ChemAxon
pKa (Strongest Basic)	9.52	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	137.71 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	147.37 m³·mol⁻¹	ChemAxon
Polarizability	59.8 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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]+	228.299	31661259
DarkChem	[M-H]-	225.583	31661259
DeepCCS	[M+H]+	217.994	30932474
DeepCCS	[M-H]-	215.599	30932474
DeepCCS	[M-2H]-	248.484	30932474
DeepCCS	[M+Na]+	224.178	30932474
AllCCS	[M+H]+	234.6	32859911
AllCCS	[M+H-H2O]+	233.1	32859911
AllCCS	[M+NH4]+	236.0	32859911
AllCCS	[M+Na]+	236.4	32859911
AllCCS	[M-H]-	221.2	32859911
AllCCS	[M+Na-2H]-	223.4	32859911
AllCCS	[M+HCOO]-	225.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Endoxifen O-glucuronide	CCC(C(C1=CC=C(OCCNC)C=C1)C1=CC=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1)C1=CC=CC=C1	4790.7	Standard polar	33892256
Endoxifen O-glucuronide	CCC(C(C1=CC=C(OCCNC)C=C1)C1=CC=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1)C1=CC=CC=C1	4416.4	Standard non polar	33892256
Endoxifen O-glucuronide	CCC(C(C1=CC=C(OCCNC)C=C1)C1=CC=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1)C1=CC=CC=C1	4541.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Endoxifen O-glucuronide,1TMS,isomer #1	CCC(C1=CC=CC=C1)C(C1=CC=C(OCCNC)C=C1)C1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O)C=C1	4417.6	Semi standard non polar	33892256
Endoxifen O-glucuronide,1TMS,isomer #2	CCC(C1=CC=CC=C1)C(C1=CC=C(OCCNC)C=C1)C1=CC=C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O)C=C1	4443.5	Semi standard non polar	33892256
Endoxifen O-glucuronide,1TMS,isomer #3	CCC(C1=CC=CC=C1)C(C1=CC=C(OCCNC)C=C1)C1=CC=C(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C)C=C1	4455.4	Semi standard non polar	33892256
Endoxifen O-glucuronide,1TMS,isomer #4	CCC(C1=CC=CC=C1)C(C1=CC=C(OCCNC)C=C1)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O)C2O)C=C1	4401.1	Semi standard non polar	33892256
Endoxifen O-glucuronide,1TMS,isomer #5	CCC(C1=CC=CC=C1)C(C1=CC=C(OCCN(C)[Si](C)(C)C)C=C1)C1=CC=C(OC2OC(C(=O)O)C(O)C(O)C2O)C=C1	4580.0	Semi standard non polar	33892256
Endoxifen O-glucuronide,2TMS,isomer #1	CCC(C1=CC=CC=C1)C(C1=CC=C(OCCNC)C=C1)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C=C1	4312.5	Semi standard non polar	33892256
Endoxifen O-glucuronide,2TMS,isomer #10	CCC(C1=CC=CC=C1)C(C1=CC=C(OCCN(C)[Si](C)(C)C)C=C1)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O)C2O)C=C1	4401.0	Semi standard non polar	33892256
Endoxifen O-glucuronide,2TMS,isomer #2	CCC(C1=CC=CC=C1)C(C1=CC=C(OCCNC)C=C1)C1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1	4349.8	Semi standard non polar	33892256
Endoxifen O-glucuronide,2TMS,isomer #3	CCC(C1=CC=CC=C1)C(C1=CC=C(OCCNC)C=C1)C1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1	4357.5	Semi standard non polar	33892256
Endoxifen O-glucuronide,2TMS,isomer #4	CCC(C1=CC=CC=C1)C(C1=CC=C(OCCN(C)[Si](C)(C)C)C=C1)C1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O)C=C1	4452.4	Semi standard non polar	33892256
Endoxifen O-glucuronide,2TMS,isomer #5	CCC(C1=CC=CC=C1)C(C1=CC=C(OCCNC)C=C1)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C=C1	4347.2	Semi standard non polar	33892256
Endoxifen O-glucuronide,2TMS,isomer #6	CCC(C1=CC=CC=C1)C(C1=CC=C(OCCNC)C=C1)C1=CC=C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	4356.0	Semi standard non polar	33892256
Endoxifen O-glucuronide,2TMS,isomer #7	CCC(C1=CC=CC=C1)C(C1=CC=C(OCCN(C)[Si](C)(C)C)C=C1)C1=CC=C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O)C=C1	4480.9	Semi standard non polar	33892256
Endoxifen O-glucuronide,2TMS,isomer #8	CCC(C1=CC=CC=C1)C(C1=CC=C(OCCNC)C=C1)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C=C1	4354.4	Semi standard non polar	33892256
Endoxifen O-glucuronide,2TMS,isomer #9	CCC(C1=CC=CC=C1)C(C1=CC=C(OCCN(C)[Si](C)(C)C)C=C1)C1=CC=C(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C)C=C1	4488.7	Semi standard non polar	33892256
Endoxifen O-glucuronide,3TMS,isomer #1	CCC(C1=CC=CC=C1)C(C1=CC=C(OCCNC)C=C1)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1	4280.7	Semi standard non polar	33892256
Endoxifen O-glucuronide,3TMS,isomer #10	CCC(C1=CC=CC=C1)C(C1=CC=C(OCCN(C)[Si](C)(C)C)C=C1)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C=C1	4393.1	Semi standard non polar	33892256
Endoxifen O-glucuronide,3TMS,isomer #2	CCC(C1=CC=CC=C1)C(C1=CC=C(OCCNC)C=C1)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1	4309.0	Semi standard non polar	33892256
Endoxifen O-glucuronide,3TMS,isomer #3	CCC(C1=CC=CC=C1)C(C1=CC=C(OCCN(C)[Si](C)(C)C)C=C1)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C=C1	4345.7	Semi standard non polar	33892256
Endoxifen O-glucuronide,3TMS,isomer #4	CCC(C1=CC=CC=C1)C(C1=CC=C(OCCNC)C=C1)C1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	4314.7	Semi standard non polar	33892256
Endoxifen O-glucuronide,3TMS,isomer #5	CCC(C1=CC=CC=C1)C(C1=CC=C(OCCN(C)[Si](C)(C)C)C=C1)C1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1	4438.0	Semi standard non polar	33892256
Endoxifen O-glucuronide,3TMS,isomer #6	CCC(C1=CC=CC=C1)C(C1=CC=C(OCCN(C)[Si](C)(C)C)C=C1)C1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1	4440.4	Semi standard non polar	33892256
Endoxifen O-glucuronide,3TMS,isomer #7	CCC(C1=CC=CC=C1)C(C1=CC=C(OCCNC)C=C1)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	4287.5	Semi standard non polar	33892256
Endoxifen O-glucuronide,3TMS,isomer #8	CCC(C1=CC=CC=C1)C(C1=CC=C(OCCN(C)[Si](C)(C)C)C=C1)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C=C1	4382.3	Semi standard non polar	33892256
Endoxifen O-glucuronide,3TMS,isomer #9	CCC(C1=CC=CC=C1)C(C1=CC=C(OCCN(C)[Si](C)(C)C)C=C1)C1=CC=C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	4434.8	Semi standard non polar	33892256
Endoxifen O-glucuronide,4TMS,isomer #1	CCC(C1=CC=CC=C1)C(C1=CC=C(OCCNC)C=C1)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	4271.7	Semi standard non polar	33892256
Endoxifen O-glucuronide,4TMS,isomer #2	CCC(C1=CC=CC=C1)C(C1=CC=C(OCCN(C)[Si](C)(C)C)C=C1)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1	4349.0	Semi standard non polar	33892256
Endoxifen O-glucuronide,4TMS,isomer #3	CCC(C1=CC=CC=C1)C(C1=CC=C(OCCN(C)[Si](C)(C)C)C=C1)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1	4380.2	Semi standard non polar	33892256
Endoxifen O-glucuronide,4TMS,isomer #4	CCC(C1=CC=CC=C1)C(C1=CC=C(OCCN(C)[Si](C)(C)C)C=C1)C1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	4430.1	Semi standard non polar	33892256
Endoxifen O-glucuronide,4TMS,isomer #5	CCC(C1=CC=CC=C1)C(C1=CC=C(OCCN(C)[Si](C)(C)C)C=C1)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	4355.4	Semi standard non polar	33892256
Endoxifen O-glucuronide,1TBDMS,isomer #1	CCC(C1=CC=CC=C1)C(C1=CC=C(OCCNC)C=C1)C1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1	4652.5	Semi standard non polar	33892256
Endoxifen O-glucuronide,1TBDMS,isomer #2	CCC(C1=CC=CC=C1)C(C1=CC=C(OCCNC)C=C1)C1=CC=C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	4682.0	Semi standard non polar	33892256
Endoxifen O-glucuronide,1TBDMS,isomer #3	CCC(C1=CC=CC=C1)C(C1=CC=C(OCCNC)C=C1)C1=CC=C(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	4694.1	Semi standard non polar	33892256
Endoxifen O-glucuronide,1TBDMS,isomer #4	CCC(C1=CC=CC=C1)C(C1=CC=C(OCCNC)C=C1)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C=C1	4616.5	Semi standard non polar	33892256
Endoxifen O-glucuronide,1TBDMS,isomer #5	CCC(C1=CC=CC=C1)C(C1=CC=C(OCCN(C)[Si](C)(C)C(C)(C)C)C=C1)C1=CC=C(OC2OC(C(=O)O)C(O)C(O)C2O)C=C1	4818.6	Semi standard non polar	33892256
Endoxifen O-glucuronide,2TBDMS,isomer #1	CCC(C1=CC=CC=C1)C(C1=CC=C(OCCNC)C=C1)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1	4731.3	Semi standard non polar	33892256
Endoxifen O-glucuronide,2TBDMS,isomer #10	CCC(C1=CC=CC=C1)C(C1=CC=C(OCCN(C)[Si](C)(C)C(C)(C)C)C=C1)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C=C1	4889.3	Semi standard non polar	33892256
Endoxifen O-glucuronide,2TBDMS,isomer #2	CCC(C1=CC=CC=C1)C(C1=CC=C(OCCNC)C=C1)C1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	4769.9	Semi standard non polar	33892256
Endoxifen O-glucuronide,2TBDMS,isomer #3	CCC(C1=CC=CC=C1)C(C1=CC=C(OCCNC)C=C1)C1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	4783.4	Semi standard non polar	33892256
Endoxifen O-glucuronide,2TBDMS,isomer #4	CCC(C1=CC=CC=C1)C(C1=CC=C(OCCN(C)[Si](C)(C)C(C)(C)C)C=C1)C1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1	4912.2	Semi standard non polar	33892256
Endoxifen O-glucuronide,2TBDMS,isomer #5	CCC(C1=CC=CC=C1)C(C1=CC=C(OCCNC)C=C1)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	4760.9	Semi standard non polar	33892256
Endoxifen O-glucuronide,2TBDMS,isomer #6	CCC(C1=CC=CC=C1)C(C1=CC=C(OCCNC)C=C1)C1=CC=C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	4785.9	Semi standard non polar	33892256
Endoxifen O-glucuronide,2TBDMS,isomer #7	CCC(C1=CC=CC=C1)C(C1=CC=C(OCCN(C)[Si](C)(C)C(C)(C)C)C=C1)C1=CC=C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	4949.7	Semi standard non polar	33892256
Endoxifen O-glucuronide,2TBDMS,isomer #8	CCC(C1=CC=CC=C1)C(C1=CC=C(OCCNC)C=C1)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	4766.7	Semi standard non polar	33892256
Endoxifen O-glucuronide,2TBDMS,isomer #9	CCC(C1=CC=CC=C1)C(C1=CC=C(OCCN(C)[Si](C)(C)C(C)(C)C)C=C1)C1=CC=C(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	4959.1	Semi standard non polar	33892256
Endoxifen O-glucuronide,3TBDMS,isomer #1	CCC(C1=CC=CC=C1)C(C1=CC=C(OCCNC)C=C1)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	4883.1	Semi standard non polar	33892256
Endoxifen O-glucuronide,3TBDMS,isomer #10	CCC(C1=CC=CC=C1)C(C1=CC=C(OCCN(C)[Si](C)(C)C(C)(C)C)C=C1)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	5057.4	Semi standard non polar	33892256
Endoxifen O-glucuronide,3TBDMS,isomer #2	CCC(C1=CC=CC=C1)C(C1=CC=C(OCCNC)C=C1)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	4919.6	Semi standard non polar	33892256
Endoxifen O-glucuronide,3TBDMS,isomer #3	CCC(C1=CC=CC=C1)C(C1=CC=C(OCCN(C)[Si](C)(C)C(C)(C)C)C=C1)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1	5023.6	Semi standard non polar	33892256
Endoxifen O-glucuronide,3TBDMS,isomer #4	CCC(C1=CC=CC=C1)C(C1=CC=C(OCCNC)C=C1)C1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	4920.7	Semi standard non polar	33892256
Endoxifen O-glucuronide,3TBDMS,isomer #5	CCC(C1=CC=CC=C1)C(C1=CC=C(OCCN(C)[Si](C)(C)C(C)(C)C)C=C1)C1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	5081.7	Semi standard non polar	33892256
Endoxifen O-glucuronide,3TBDMS,isomer #6	CCC(C1=CC=CC=C1)C(C1=CC=C(OCCN(C)[Si](C)(C)C(C)(C)C)C=C1)C1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	5083.4	Semi standard non polar	33892256
Endoxifen O-glucuronide,3TBDMS,isomer #7	CCC(C1=CC=CC=C1)C(C1=CC=C(OCCNC)C=C1)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	4893.3	Semi standard non polar	33892256
Endoxifen O-glucuronide,3TBDMS,isomer #8	CCC(C1=CC=CC=C1)C(C1=CC=C(OCCN(C)[Si](C)(C)C(C)(C)C)C=C1)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	5042.4	Semi standard non polar	33892256
Endoxifen O-glucuronide,3TBDMS,isomer #9	CCC(C1=CC=CC=C1)C(C1=CC=C(OCCN(C)[Si](C)(C)C(C)(C)C)C=C1)C1=CC=C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	5091.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Endoxifen O-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-00l6-9400330000-c1b0da782e3540fcdc83	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Endoxifen O-glucuronide GC-MS (2 TMS) - 70eV, Positive	splash10-016u-9810076000-3a1ec646dcf38741c3ab	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Endoxifen O-glucuronide GC-MS ("Endoxifen O-glucuronide,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Endoxifen O-glucuronide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Endoxifen O-glucuronide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Endoxifen O-glucuronide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Endoxifen O-glucuronide GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Endoxifen O-glucuronide GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Endoxifen O-glucuronide GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Endoxifen O-glucuronide GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Endoxifen O-glucuronide GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Endoxifen O-glucuronide GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Endoxifen O-glucuronide GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Endoxifen O-glucuronide GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Endoxifen O-glucuronide GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Endoxifen O-glucuronide GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Endoxifen O-glucuronide GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Endoxifen O-glucuronide GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Endoxifen O-glucuronide GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Endoxifen O-glucuronide GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Endoxifen O-glucuronide GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Endoxifen O-glucuronide GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Endoxifen O-glucuronide GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Endoxifen O-glucuronide GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Endoxifen O-glucuronide GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-10-15	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 O-glucuronide 10V, Positive-QTOF	splash10-0ke9-2009080000-9bfcc4aeaef6f2423714	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Endoxifen O-glucuronide 20V, Positive-QTOF	splash10-0a6r-4129000000-0a69078724463df9c312	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Endoxifen O-glucuronide 40V, Positive-QTOF	splash10-0a4i-7119000000-9ff8350081e4eed31c2e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Endoxifen O-glucuronide 10V, Negative-QTOF	splash10-0uk9-2205290000-5df5cd2556560ab55131	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Endoxifen O-glucuronide 20V, Negative-QTOF	splash10-00di-2109320000-a020281fa6e3e2f7ac3f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Endoxifen O-glucuronide 40V, Negative-QTOF	splash10-00xr-3109000000-96128b8bba6c95539449	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Endoxifen O-glucuronide 10V, Positive-QTOF	splash10-0udi-0000090000-29945bb1f0816f0a4fb2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Endoxifen O-glucuronide 20V, Positive-QTOF	splash10-0ufr-3112490000-63fb09dab7673b2bf484	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Endoxifen O-glucuronide 40V, Positive-QTOF	splash10-0a4i-6291410000-fd95142e0cda5f001227	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Endoxifen O-glucuronide 10V, Negative-QTOF	splash10-0udi-0000190000-8801a3b955a8ef06f83b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Endoxifen O-glucuronide 20V, Negative-QTOF	splash10-0fdo-9408770000-7c242d89814828d54750	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Endoxifen O-glucuronide 40V, Negative-QTOF	splash10-014l-3119120000-2234c98647807c339a7a	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

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

131769920

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 O-glucuronide (HMDB0060622)

MOL for HMDB0060622 (Endoxifen O-glucuronide)

3D MOL for HMDB0060622 (Endoxifen O-glucuronide)

3D SDF for HMDB0060622 (Endoxifen O-glucuronide)

3D-SDF for HMDB0060622 (Endoxifen O-glucuronide)

PDB for HMDB0060622 (Endoxifen O-glucuronide)

3D PDB for HMDB0060622 (Endoxifen O-glucuronide)

SMILES for HMDB0060622 (Endoxifen O-glucuronide)

INCHI for HMDB0060622 (Endoxifen O-glucuronide)

Structure for HMDB0060622 (Endoxifen O-glucuronide)

3D Structure for HMDB0060622 (Endoxifen O-glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra