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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 02:03:41 UTC

Update Date

2021-09-26 22:59:00 UTC

HMDB ID

HMDB0248630

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Arzoxifene

Description

Arzoxifene belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups. Based on these results, Lilly announced they are discontinuing further development of the drug and would not seek regulatory approval. Arzoxifene is a very strong basic compound (based on its pKa). Arzoxifene is devoid of the uterotrophic effects of tamoxifen, suggesting that, in contrast to tamoxifen, it is unlikely that the clinical use of arzoxifene will increase the risk of developing endometrial carcinoma. Arzoxifene is a highly effective agent for prevention of mammary cancer induced in the rat by the carcinogen nitrosomethylurea and is significantly more potent than raloxifene in this regard. However arzoxifene failed to meet secondary endpoints of reduction in non-vertebral fractures and cardiovascular events and improvements in cognitive function. Arzoxifene (INN; developmental code name LY-353381) is a selective estrogen receptor modulator (SERM) of the benzothiophene group which was never marketed. It has antiestrogenic effects in the breast, mixed estrogenic and antiestrogenic effects in the uterus, and estrogenic effects in bone. A 2015 network meta-analysis found that arzoxifene significantly reduced the risk of breast cancer (RR 0.415) and to a greater extent than raloxifene (RR 0.572) or tamoxifen (RR 0.708). The medication has been found to suppress gonadotropin levels in postmenopausal women, increase sex hormone-binding globulin levels, and decrease insulin-like growth factor 1 and insulin-like growth factor-binding protein 3 levels. This compound has been identified in human blood as reported by (PMID: 31557052 ). Arzoxifene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Arzoxifene is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1533004241520032D          

 34 38  0  0  0  0            999 V2000
   -4.3409   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3984   -2.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4658   -6.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 29 34  1  0  0  0  0
M  END

HMDB0248630
     RDKit          3D
Arzoxifene
 63 67  0  0  0  0  0  0  0  0999 V2000
   -5.8767    5.2845    0.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2459    4.3091   -0.1582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7443    3.0208   -0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1649    2.1429   -1.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6675    0.8676   -1.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7601    0.4078   -0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2946   -0.9732   -0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8974   -2.1331   -1.2641 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9688   -3.4897   -0.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9170   -4.8000   -1.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0585   -5.6912   -0.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9562   -7.0151   -1.0415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2973   -5.2104    0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3522   -3.9135    0.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2213   -2.9838    0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3915   -1.6865    0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6686   -1.0360    1.6113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4026   -0.5215    1.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7157    0.1052    2.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5489    0.6371    2.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1593    0.5607    0.8810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4163    1.1109    0.7283 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275    1.0857   -0.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4639    1.7476   -0.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16  7  2  0
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  1 37  1  0
  4 38  1  0
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 10 40  1  0
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 34 63  1  0
M  END


  Mrv1533004241520032D          

 34 38  0  0  0  0            999 V2000
   -4.3409   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1435   -0.0305    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2577   -3.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4507   -4.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014   -3.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8097   -4.6024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0248630

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C=C1)C1=C(OC2=CC=C(OCCN3CCCCC3)C=C2)C2=C(S1)C=C(O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C28H29NO4S/c1-31-22-8-5-20(6-9-22)28-27(25-14-7-21(30)19-26(25)34-28)33-24-12-10-23(11-13-24)32-18-17-29-15-3-2-4-16-29/h5-14,19,30H,2-4,15-18H2,1H3

> <INCHI_KEY>
MCGDSOGUHLTADD-UHFFFAOYSA-N

> <FORMULA>
C28H29NO4S

> <MOLECULAR_WEIGHT>
475.6

> <EXACT_MASS>
475.181729592

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
52.44330207795396

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-methoxyphenyl)-3-{4-[2-(piperidin-1-yl)ethoxy]phenoxy}-1-benzothiophen-6-ol

> <ALOGPS_LOGP>
6.30

> <JCHEM_LOGP>
5.892588143372682

> <ALOGPS_LOGS>
-5.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.472014034331883

> <JCHEM_PKA_STRONGEST_BASIC>
8.678890122106084

> <JCHEM_POLAR_SURFACE_AREA>
51.160000000000004

> <JCHEM_REFRACTIVITY>
135.62759999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.96e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
arzoxifene

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248630
     RDKit          3D
Arzoxifene
 63 67  0  0  0  0  0  0  0  0999 V2000
   -5.8767    5.2845    0.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2459    4.3091   -0.1582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7443    3.0208   -0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1649    2.1429   -1.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6675    0.8676   -1.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7601    0.4078   -0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2946   -0.9732   -0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8974   -2.1331   -1.2641 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9688   -3.4897   -0.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9170   -4.8000   -1.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0585   -5.6912   -0.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9562   -7.0151   -1.0415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2973   -5.2104    0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3522   -3.9135    0.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2213   -2.9838    0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3915   -1.6865    0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6686   -1.0360    1.6113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4026   -0.5215    1.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7157    0.1052    2.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5489    0.6371    2.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1593    0.5607    0.8810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4163    1.1109    0.7283 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275    1.0857   -0.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4639    1.7476   -0.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3126    1.1188    0.5776 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5863    1.7614    0.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5207    1.4425   -0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5700   -0.0225   -0.8054 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1818   -0.6118   -0.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4576   -0.3044    0.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4580   -0.0695   -0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8081   -0.6038    0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3800    1.3269    0.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8539    2.6404    0.8517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8544    5.6525    0.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6329    6.0952    0.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9252    4.8290    1.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8647    2.4294   -1.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9987    0.1700   -1.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5430   -5.1007   -2.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5311   -7.7561   -0.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6158   -5.9445    0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6940   -3.6744    1.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1402    0.1979    3.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0505    1.1156    2.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2043    0.0258   -0.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5412    1.5937   -1.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9149    1.8135   -1.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2955    2.7936   -0.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4154    2.8776    0.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0975    1.5852    1.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5614    1.7145   -0.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3523    2.0430   -1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1080   -0.1368   -1.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1378   -0.5778   -0.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6704   -0.2144   -1.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2558   -1.6965   -1.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5209   -0.8545    0.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1435   -0.6656    1.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9403   -0.1282   -1.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3414   -1.0933   -0.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6954    1.0556    1.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5325    3.3468    1.6161 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  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 21 31  1  0
 31 32  2  0
  6 33  1  0
 33 34  2  0
 34  3  1  0
 16  7  2  0
 32 18  1  0
 15  9  1  0
 30 25  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  5 39  1  0
 10 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 19 44  1  0
 20 45  1  0
 23 46  1  0
 23 47  1  0
 24 48  1  0
 24 49  1  0
 26 50  1  0
 26 51  1  0
 27 52  1  0
 27 53  1  0
 28 54  1  0
 28 55  1  0
 29 56  1  0
 29 57  1  0
 30 58  1  0
 30 59  1  0
 31 60  1  0
 32 61  1  0
 33 62  1  0
 34 63  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -8.103  -2.637   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -7.333  -1.303   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -5.793  -1.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.023   0.031   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.483   0.031   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.713  -1.303   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.483  -2.637   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.023  -2.637   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.268  -2.549   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   13  S   UNK     0      -0.268  -0.057   0.000  0.00  0.00           S+0
HETATM   14  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.198   0.237   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -0.744  -4.013   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.287  -5.158   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.793  -4.838   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.824  -5.982   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.348  -7.447   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.841  -7.767   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.189  -6.622   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.378  -8.591   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.902 -10.056   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.933 -11.200   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       5.439 -10.880   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       5.915  -9.415   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.421  -9.095   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.452 -10.240   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.976 -11.704   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.469 -12.024   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6   10   13                                                  
CONECT   10    9   11   19                                                  
CONECT   11   10   12   17                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12    9                                                       
CONECT   14   12   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16   11                                                       
CONECT   18   15                                                            
CONECT   19   10   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   23   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   29                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

COMPND    HMDB0248630
HETATM    1  C1  UNL     1      -5.877   5.285   0.800  1.00  0.00           C  
HETATM    2  O1  UNL     1      -6.246   4.309  -0.158  1.00  0.00           O  
HETATM    3  C2  UNL     1      -5.744   3.021  -0.129  1.00  0.00           C  
HETATM    4  C3  UNL     1      -6.165   2.143  -1.106  1.00  0.00           C  
HETATM    5  C4  UNL     1      -5.667   0.868  -1.076  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.760   0.408  -0.113  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.295  -0.973  -0.144  1.00  0.00           C  
HETATM    8  S1  UNL     1      -4.897  -2.133  -1.264  1.00  0.00           S  
HETATM    9  C7  UNL     1      -3.969  -3.490  -0.774  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.917  -4.800  -1.231  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.059  -5.691  -0.635  1.00  0.00           C  
HETATM   12  O2  UNL     1      -2.956  -7.015  -1.041  1.00  0.00           O  
HETATM   13  C10 UNL     1      -2.297  -5.210   0.392  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.352  -3.914   0.840  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.221  -2.984   0.248  1.00  0.00           C  
HETATM   16  C13 UNL     1      -3.391  -1.686   0.569  1.00  0.00           C  
HETATM   17  O3  UNL     1      -2.669  -1.036   1.611  1.00  0.00           O  
HETATM   18  C14 UNL     1      -1.403  -0.522   1.324  1.00  0.00           C  
HETATM   19  C15 UNL     1      -0.716   0.105   2.341  1.00  0.00           C  
HETATM   20  C16 UNL     1       0.549   0.637   2.115  1.00  0.00           C  
HETATM   21  C17 UNL     1       1.159   0.561   0.881  1.00  0.00           C  
HETATM   22  O4  UNL     1       2.416   1.111   0.728  1.00  0.00           O  
HETATM   23  C18 UNL     1       3.127   1.086  -0.494  1.00  0.00           C  
HETATM   24  C19 UNL     1       4.464   1.748  -0.397  1.00  0.00           C  
HETATM   25  N1  UNL     1       5.313   1.119   0.578  1.00  0.00           N  
HETATM   26  C20 UNL     1       6.586   1.761   0.660  1.00  0.00           C  
HETATM   27  C21 UNL     1       7.521   1.442  -0.460  1.00  0.00           C  
HETATM   28  C22 UNL     1       7.570  -0.023  -0.805  1.00  0.00           C  
HETATM   29  C23 UNL     1       6.182  -0.612  -0.929  1.00  0.00           C  
HETATM   30  C24 UNL     1       5.458  -0.304   0.368  1.00  0.00           C  
HETATM   31  C25 UNL     1       0.458  -0.070  -0.125  1.00  0.00           C  
HETATM   32  C26 UNL     1      -0.808  -0.604   0.095  1.00  0.00           C  
HETATM   33  C27 UNL     1      -4.380   1.327   0.833  1.00  0.00           C  
HETATM   34  C28 UNL     1      -4.854   2.640   0.852  1.00  0.00           C  
HETATM   35  H1  UNL     1      -4.854   5.652   0.566  1.00  0.00           H  
HETATM   36  H2  UNL     1      -6.633   6.095   0.763  1.00  0.00           H  
HETATM   37  H3  UNL     1      -5.925   4.829   1.798  1.00  0.00           H  
HETATM   38  H4  UNL     1      -6.865   2.429  -1.882  1.00  0.00           H  
HETATM   39  H5  UNL     1      -5.999   0.170  -1.850  1.00  0.00           H  
HETATM   40  H6  UNL     1      -4.543  -5.101  -2.038  1.00  0.00           H  
HETATM   41  H7  UNL     1      -3.531  -7.756  -0.643  1.00  0.00           H  
HETATM   42  H8  UNL     1      -1.616  -5.944   0.854  1.00  0.00           H  
HETATM   43  H9  UNL     1      -1.694  -3.674   1.659  1.00  0.00           H  
HETATM   44  H10 UNL     1      -1.140   0.198   3.333  1.00  0.00           H  
HETATM   45  H11 UNL     1       1.051   1.116   2.929  1.00  0.00           H  
HETATM   46  H12 UNL     1       3.204   0.026  -0.810  1.00  0.00           H  
HETATM   47  H13 UNL     1       2.541   1.594  -1.301  1.00  0.00           H  
HETATM   48  H14 UNL     1       4.915   1.814  -1.397  1.00  0.00           H  
HETATM   49  H15 UNL     1       4.296   2.794  -0.058  1.00  0.00           H  
HETATM   50  H16 UNL     1       6.415   2.878   0.632  1.00  0.00           H  
HETATM   51  H17 UNL     1       7.097   1.585   1.634  1.00  0.00           H  
HETATM   52  H18 UNL     1       8.561   1.715  -0.117  1.00  0.00           H  
HETATM   53  H19 UNL     1       7.352   2.043  -1.377  1.00  0.00           H  
HETATM   54  H20 UNL     1       8.108  -0.137  -1.765  1.00  0.00           H  
HETATM   55  H21 UNL     1       8.138  -0.578  -0.032  1.00  0.00           H  
HETATM   56  H22 UNL     1       5.670  -0.214  -1.814  1.00  0.00           H  
HETATM   57  H23 UNL     1       6.256  -1.697  -1.023  1.00  0.00           H  
HETATM   58  H24 UNL     1       4.521  -0.854   0.475  1.00  0.00           H  
HETATM   59  H25 UNL     1       6.144  -0.666   1.185  1.00  0.00           H  
HETATM   60  H26 UNL     1       0.940  -0.128  -1.095  1.00  0.00           H  
HETATM   61  H27 UNL     1      -1.341  -1.093  -0.704  1.00  0.00           H  
HETATM   62  H28 UNL     1      -3.695   1.056   1.617  1.00  0.00           H  
HETATM   63  H29 UNL     1      -4.533   3.347   1.616  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3
CONECT    3    4    4   34
CONECT    4    5   38
CONECT    5    6    6   39
CONECT    6    7   33
CONECT    7    8   16   16
CONECT    8    9
CONECT    9   10   10   15
CONECT   10   11   40
CONECT   11   12   13   13
CONECT   12   41
CONECT   13   14   42
CONECT   14   15   15   43
CONECT   15   16
CONECT   16   17
CONECT   17   18
CONECT   18   19   19   32
CONECT   19   20   44
CONECT   20   21   21   45
CONECT   21   22   31
CONECT   22   23
CONECT   23   24   46   47
CONECT   24   25   48   49
CONECT   25   26   30
CONECT   26   27   50   51
CONECT   27   28   52   53
CONECT   28   29   54   55
CONECT   29   30   56   57
CONECT   30   58   59
CONECT   31   32   32   60
CONECT   32   61
CONECT   33   34   34   62
CONECT   34   63
END

HMDB0248630
     RDKit          3D
Arzoxifene
 63 67  0  0  0  0  0  0  0  0999 V2000
   -5.8767    5.2845    0.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2459    4.3091   -0.1582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7443    3.0208   -0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1649    2.1429   -1.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6675    0.8676   -1.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7601    0.4078   -0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2946   -0.9732   -0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8974   -2.1331   -1.2641 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9688   -3.4897   -0.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9170   -4.8000   -1.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0585   -5.6912   -0.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9562   -7.0151   -1.0415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2973   -5.2104    0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3522   -3.9135    0.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2213   -2.9838    0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3915   -1.6865    0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6686   -1.0360    1.6113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4026   -0.5215    1.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7157    0.1052    2.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5489    0.6371    2.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1593    0.5607    0.8810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4163    1.1109    0.7283 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275    1.0857   -0.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4639    1.7476   -0.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3126    1.1188    0.5776 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5863    1.7614    0.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5207    1.4425   -0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5700   -0.0225   -0.8054 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1818   -0.6118   -0.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4576   -0.3044    0.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4580   -0.0695   -0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8081   -0.6038    0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3800    1.3269    0.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8539    2.6404    0.8517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8544    5.6525    0.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6329    6.0952    0.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9252    4.8290    1.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8647    2.4294   -1.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9987    0.1700   -1.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5430   -5.1007   -2.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5311   -7.7561   -0.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6158   -5.9445    0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6940   -3.6744    1.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1402    0.1979    3.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0505    1.1156    2.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2043    0.0258   -0.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5412    1.5937   -1.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9149    1.8135   -1.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2955    2.7936   -0.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4154    2.8776    0.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0975    1.5852    1.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5614    1.7145   -0.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3523    2.0430   -1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1080   -0.1368   -1.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1378   -0.5778   -0.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6704   -0.2144   -1.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2558   -1.6965   -1.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5209   -0.8545    0.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1435   -0.6656    1.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9403   -0.1282   -1.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3414   -1.0933   -0.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6954    1.0556    1.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5325    3.3468    1.6161 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  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 21 31  1  0
 31 32  2  0
  6 33  1  0
 33 34  2  0
 34  3  1  0
 16  7  2  0
 32 18  1  0
 15  9  1  0
 30 25  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  5 39  1  0
 10 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 19 44  1  0
 20 45  1  0
 23 46  1  0
 23 47  1  0
 24 48  1  0
 24 49  1  0
 26 50  1  0
 26 51  1  0
 27 52  1  0
 27 53  1  0
 28 54  1  0
 28 55  1  0
 29 56  1  0
 29 57  1  0
 30 58  1  0
 30 59  1  0
 31 60  1  0
 32 61  1  0
 33 62  1  0
 34 63  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
LY353381hydrochloride	MeSH
4'f-DMA	MeSH

Chemical Formula

C₂₈H₂₉NO₄S

Average Molecular Weight

475.6

Monoisotopic Molecular Weight

475.181729592

IUPAC Name

2-(4-methoxyphenyl)-3-{4-[2-(piperidin-1-yl)ethoxy]phenoxy}-1-benzothiophen-6-ol

Traditional Name

arzoxifene

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1)C1=C(OC2=CC=C(OCCN3CCCCC3)C=C2)C2=C(S1)C=C(O)C=C2

InChI Identifier

InChI=1S/C28H29NO4S/c1-31-22-8-5-20(6-9-22)28-27(25-14-7-21(30)19-26(25)34-28)33-24-12-10-23(11-13-24)32-18-17-29-15-3-2-4-16-29/h5-14,19,30H,2-4,15-18H2,1H3

InChI Key

MCGDSOGUHLTADD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Diarylethers

Alternative Parents

Substituents

Diaryl ether
1-benzothiophene
Benzothiophene
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Piperidine
Heteroaromatic compound
Thiophene
Tertiary aliphatic amine
Tertiary amine
Organoheterocyclic compound
Azacycle
Organonitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic nitrogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	6.3	ALOGPS
logP	5.89	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	9.47	ChemAxon
pKa (Strongest Basic)	8.68	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	51.16 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	135.63 m³·mol⁻¹	ChemAxon
Polarizability	52.44 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	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
DeepCCS	[M+H]+	215.093	30932474
DeepCCS	[M-H]-	212.735	30932474
DeepCCS	[M-2H]-	245.816	30932474
DeepCCS	[M+Na]+	221.186	30932474
AllCCS	[M+H]+	217.1	32859911
AllCCS	[M+H-H2O]+	215.1	32859911
AllCCS	[M+NH4]+	218.9	32859911
AllCCS	[M+Na]+	219.5	32859911
AllCCS	[M-H]-	206.4	32859911
AllCCS	[M+Na-2H]-	206.7	32859911
AllCCS	[M+HCOO]-	207.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Arzoxifene	COC1=CC=C(C=C1)C1=C(OC2=CC=C(OCCN3CCCCC3)C=C2)C2=C(S1)C=C(O)C=C2	5082.1	Standard polar	33892256
Arzoxifene	COC1=CC=C(C=C1)C1=C(OC2=CC=C(OCCN3CCCCC3)C=C2)C2=C(S1)C=C(O)C=C2	3986.4	Standard non polar	33892256
Arzoxifene	COC1=CC=C(C=C1)C1=C(OC2=CC=C(OCCN3CCCCC3)C=C2)C2=C(S1)C=C(O)C=C2	4287.0	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 - Arzoxifene GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9122200000-332110e8f38d72e671d9	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Arzoxifene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Arzoxifene GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Arzoxifene GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	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 - Arzoxifene 10V, Positive-QTOF	splash10-004i-0101900000-aa750811f649fa7de4a5	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arzoxifene 20V, Positive-QTOF	splash10-03fr-3921300000-ea6adb784497d7735e6a	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arzoxifene 40V, Positive-QTOF	splash10-00n0-9521200000-9f77974b55ab41b04661	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arzoxifene 10V, Negative-QTOF	splash10-00di-0002900000-1e45a349726fa04a1d69	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arzoxifene 20V, Negative-QTOF	splash10-0229-1019600000-b8677ff436af7942ac71	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arzoxifene 40V, Negative-QTOF	splash10-053r-2894000000-f1c88a0f313b895a2609	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arzoxifene 10V, Positive-QTOF	splash10-004i-0000900000-55ff159f78c22393e471	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arzoxifene 20V, Positive-QTOF	splash10-056r-0254900000-28a39a935dc51b384a57	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arzoxifene 40V, Positive-QTOF	splash10-03ea-9410100000-5c8368a25bbc295675e9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arzoxifene 10V, Negative-QTOF	splash10-00di-0000900000-66c3f480b19eb52ac799	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arzoxifene 20V, Negative-QTOF	splash10-00di-0102900000-7322a22397bde01fe644	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arzoxifene 40V, Negative-QTOF	splash10-052r-1298600000-0b7514489a43a80bc2bd	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB06249

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

Arzoxifene

METLIN ID

Not Available

PubChem Compound

179337

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Arzoxifene (HMDB0248630)

MOL for HMDB0248630 (Arzoxifene)

3D MOL for HMDB0248630 (Arzoxifene)

3D SDF for HMDB0248630 (Arzoxifene)

3D-SDF for HMDB0248630 (Arzoxifene)

PDB for HMDB0248630 (Arzoxifene)

3D PDB for HMDB0248630 (Arzoxifene)

SMILES for HMDB0248630 (Arzoxifene)

INCHI for HMDB0248630 (Arzoxifene)

Structure for HMDB0248630 (Arzoxifene)

3D Structure for HMDB0248630 (Arzoxifene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra