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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 02:38:32 UTC

Update Date

2021-09-26 22:59:26 UTC

HMDB ID

HMDB0248898

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Bazedoxifene

Description

Bazedoxifene, also known as TSE-424, belongs to the class of organic compounds known as 2-phenylindoles. These are indoles substituted at the 2-position with a phenyl group. Based on a literature review very few articles have been published on Bazedoxifene. This compound has been identified in human blood as reported by (PMID: 31557052 ). Bazedoxifene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Bazedoxifene 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


  Mrv1572011161514522D          

 35 39  0  0  0  0            999 V2000
    1.0881   -1.0518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5802   -1.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0881   -2.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3064   -2.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3064   -1.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3486   -0.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4053   -1.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4029   -0.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4029   -2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0085    2.4850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8107   -1.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8107   -2.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7985    0.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1170   -2.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3486   -3.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1170   -1.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0507   -1.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3064    1.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358   -2.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358   -1.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0119    0.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0543    1.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5621    0.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8758   -1.7178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6671    2.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5200    3.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2160    1.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9784    1.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7166    1.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  4  1  0  0  0  0
 10 26  1  0  0  0  0
 11  7  1  0  0  0  0
 12  7  2  0  0  0  0
 13  6  1  0  0  0  0
 14 16  1  0  0  0  0
 15  3  1  0  0  0  0
 16  8  2  0  0  0  0
 17 19  2  0  0  0  0
 18 24  2  0  0  0  0
 19 12  1  0  0  0  0
 20 11  2  0  0  0  0
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 22 13  1  0  0  0  0
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 25 18  1  0  0  0  0
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 29 25  1  0  0  0  0
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 33 30  1  0  0  0  0
 34 33  1  0  0  0  0
 35 32  1  0  0  0  0
  3  4  1  0  0  0  0
 20 17  1  0  0  0  0
 23 18  1  0  0  0  0
  9 14  2  0  0  0  0
 35 34  1  0  0  0  0
M  END

HMDB0248898
     RDKit          3D
Bazedoxifene
 69 73  0  0  0  0  0  0  0  0999 V2000
   -6.3878   -0.2285    1.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2609   -0.7092    0.9507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6019   -0.0962   -0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8465    1.2930   -0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6742    1.8243   -1.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8158    3.1739   -2.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1505    4.0733   -1.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3001    5.4402   -1.3273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3328    3.5808    0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1880    2.2336    0.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7208   -0.9935   -0.5647 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7636   -0.8805   -1.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4527   -0.2831   -1.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4793   -1.0110   -0.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7406   -0.4446   -0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0095    0.8732   -0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1537    1.4827   -0.0361 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3174    1.0349    0.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0990    0.0052   -0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2648   -0.4161    0.5139 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0601   -1.3748   -0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5495   -1.2138    0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5687    1.5912    0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0168    1.6187   -1.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0184   -2.1187   -0.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8278   -2.8617    2.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  2  0
  5  6  1  0
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 26 20  1  0
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 30 66  1  0
 31 67  1  0
 33 68  1  0
 34 69  1  0
M  END


  Mrv1572011161514522D          

 35 39  0  0  0  0            999 V2000
    1.0881   -1.0518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5802   -1.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0881   -2.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3064   -2.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3064   -1.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3486   -0.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4053   -1.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4029   -0.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4029   -2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0085    2.4850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8107   -1.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8107   -2.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3486   -3.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 14  2  0  0  0  0
 35 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248898

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(N(CC2=CC=C(OCCN3CCCCCC3)C=C2)C2=C1C=C(O)C=C2)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H34N2O3/c1-22-28-20-26(34)12-15-29(28)32(30(22)24-8-10-25(33)11-9-24)21-23-6-13-27(14-7-23)35-19-18-31-16-4-2-3-5-17-31/h6-15,20,33-34H,2-5,16-19,21H2,1H3

> <INCHI_KEY>
UCJGJABZCDBEDK-UHFFFAOYSA-N

> <FORMULA>
C30H34N2O3

> <MOLECULAR_WEIGHT>
470.613

> <EXACT_MASS>
470.256942963

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
54.05768281397682

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-({4-[2-(azepan-1-yl)ethoxy]phenyl}methyl)-2-(4-hydroxyphenyl)-3-methyl-1H-indol-5-ol

> <ALOGPS_LOGP>
6.03

> <JCHEM_LOGP>
6.005592582323557

> <ALOGPS_LOGS>
-5.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.214503021558569

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.62655264121086

> <JCHEM_PKA_STRONGEST_BASIC>
9.085709348452456

> <JCHEM_POLAR_SURFACE_AREA>
57.86

> <JCHEM_REFRACTIVITY>
141.8958

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.64e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bazedoxifene

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248898
     RDKit          3D
Bazedoxifene
 69 73  0  0  0  0  0  0  0  0999 V2000
   -6.3878   -0.2285    1.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2609   -0.7092    0.9507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6019   -0.0962   -0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8465    1.2930   -0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6742    1.8243   -1.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8158    3.1739   -2.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1505    4.0733   -1.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3001    5.4402   -1.3273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3328    3.5808    0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1880    2.2336    0.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7208   -0.9935   -0.5647 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7636   -0.8805   -1.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4527   -0.2831   -1.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4793   -1.0110   -0.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7406   -0.4446   -0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0095    0.8732   -0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1537    1.4827   -0.0361 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3174    1.0349    0.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0990    0.0052   -0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2648   -0.4161    0.5139 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0601   -1.3748   -0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5495   -1.2138    0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1262   -0.0170   -0.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0129    1.2555    0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5687    1.5912    0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9176    0.5276    1.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168    1.6187   -1.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1892    1.0529   -1.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8070   -2.1485    0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1469   -3.3671    0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4219   -4.3973    0.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3882   -4.2185    1.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7016   -5.2373    2.8553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0560   -3.0274    2.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7640   -1.9995    1.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0808   -1.1146    2.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0487    0.4892    1.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0214    0.1515    2.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4416    1.1859   -2.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6639    3.5269   -3.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2412    5.7561   -1.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6019    4.3003    1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3047    1.9119    1.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4546   -1.9488   -1.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1151   -0.4628   -2.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6346   -2.0492   -0.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423   -1.0969    0.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9682    1.9547    0.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1095    0.6237    1.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5180   -0.8271   -0.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4784    0.5527   -1.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8172   -2.4293    0.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8883   -1.2605   -1.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8381   -1.3028    1.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0184   -2.1187   -0.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7044    0.0587   -1.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2273   -0.2039   -0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3911    2.0761   -0.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6488    1.1907    1.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5495    2.5564    0.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0362    1.6676   -0.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1745    1.0255    1.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6504    0.0712    2.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2104    2.6621   -1.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8835    1.6863   -1.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3909   -3.5415   -0.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9074   -5.3488    0.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4399   -5.8780    2.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8278   -2.8617    2.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  3 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 16 27  1  0
 27 28  2  0
 11 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 35  2  1  0
 10  4  1  0
 28 13  1  0
 35 29  1  0
 26 20  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  5 39  1  0
  6 40  1  0
  8 41  1  0
  9 42  1  0
 10 43  1  0
 12 44  1  0
 12 45  1  0
 14 46  1  0
 15 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 24 59  1  0
 25 60  1  0
 25 61  1  0
 26 62  1  0
 26 63  1  0
 27 64  1  0
 28 65  1  0
 30 66  1  0
 31 67  1  0
 33 68  1  0
 34 69  1  0
M  END

HEADER    PROTEIN                                 16-NOV-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-NOV-15         0                                  
HETATM    1  N   UNK     0       2.031  -1.963   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       2.950  -3.207   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.031  -4.449   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.572  -3.981   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.572  -2.441   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.517  -0.495   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.490  -3.207   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.752  -1.666   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.752  -4.747   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -5.616   4.639   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       5.247  -1.873   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.247  -4.531   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.491   0.639   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.085  -3.981   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.517  -5.909   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.085  -2.441   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.561  -3.207   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.572   2.927   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.787  -4.531   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.787  -1.873   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.022   0.333   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.968   2.117   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.923   3.251   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.049   1.468   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.617   4.089   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -4.130   4.936   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.427  -4.747   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       9.102  -3.207   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -3.112   3.792   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.571   5.855   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.003   3.125   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -7.426   2.522   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -8.102   5.909   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -9.102   4.738   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -8.804   3.224   0.000  0.00  0.00           C+0
CONECT    1    2    5    6                                                  
CONECT    2    1    3    7                                                  
CONECT    3    2   15    4                                                  
CONECT    4    5    9    3                                                  
CONECT    5    4    1    8                                                  
CONECT    6    1   13                                                       
CONECT    7    2   11   12                                                  
CONECT    8    5   16                                                       
CONECT    9    4   14                                                       
CONECT   10   26   30   31                                                  
CONECT   11    7   20                                                       
CONECT   12    7   19                                                       
CONECT   13    6   21   22                                                  
CONECT   14   16   27    9                                                  
CONECT   15    3                                                            
CONECT   16   14    8                                                       
CONECT   17   19   28   20                                                  
CONECT   18   24   25   23                                                  
CONECT   19   17   12                                                       
CONECT   20   11   17                                                       
CONECT   21   13   24                                                       
CONECT   22   13   23                                                       
CONECT   23   22   18                                                       
CONECT   24   18   21                                                       
CONECT   25   18   29                                                       
CONECT   26   10   29                                                       
CONECT   27   14                                                            
CONECT   28   17                                                            
CONECT   29   26   25                                                       
CONECT   30   10   33                                                       
CONECT   31   10   32                                                       
CONECT   32   31   35                                                       
CONECT   33   30   34                                                       
CONECT   34   33   35                                                       
CONECT   35   32   34                                                       
MASTER        0    0    0    0    0    0    0    0   35    0   78    0
END

COMPND    HMDB0248898
HETATM    1  C1  UNL     1      -6.388  -0.228   1.811  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.261  -0.709   0.951  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.602  -0.096  -0.112  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.847   1.293  -0.477  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.674   1.824  -1.723  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.816   3.174  -2.026  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.151   4.073  -1.047  1.00  0.00           C  
HETATM    8  O1  UNL     1      -5.300   5.440  -1.327  1.00  0.00           O  
HETATM    9  C8  UNL     1      -5.333   3.581   0.217  1.00  0.00           C  
HETATM   10  C9  UNL     1      -5.188   2.234   0.511  1.00  0.00           C  
HETATM   11  N1  UNL     1      -3.721  -0.993  -0.565  1.00  0.00           N  
HETATM   12  C10 UNL     1      -2.764  -0.881  -1.625  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.453  -0.283  -1.180  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.479  -1.011  -0.556  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.741  -0.445  -0.160  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.009   0.873  -0.384  1.00  0.00           C  
HETATM   17  O2  UNL     1       2.154   1.483  -0.036  1.00  0.00           O  
HETATM   18  C15 UNL     1       3.317   1.035   0.573  1.00  0.00           C  
HETATM   19  C16 UNL     1       4.099   0.005  -0.186  1.00  0.00           C  
HETATM   20  N2  UNL     1       5.265  -0.416   0.514  1.00  0.00           N  
HETATM   21  C17 UNL     1       6.060  -1.375  -0.160  1.00  0.00           C  
HETATM   22  C18 UNL     1       7.550  -1.214   0.049  1.00  0.00           C  
HETATM   23  C19 UNL     1       8.126  -0.017  -0.632  1.00  0.00           C  
HETATM   24  C20 UNL     1       8.013   1.255   0.181  1.00  0.00           C  
HETATM   25  C21 UNL     1       6.569   1.591   0.487  1.00  0.00           C  
HETATM   26  C22 UNL     1       5.918   0.528   1.338  1.00  0.00           C  
HETATM   27  C23 UNL     1       0.017   1.619  -1.021  1.00  0.00           C  
HETATM   28  C24 UNL     1      -1.189   1.053  -1.411  1.00  0.00           C  
HETATM   29  C25 UNL     1      -3.807  -2.149   0.178  1.00  0.00           C  
HETATM   30  C26 UNL     1      -3.147  -3.367   0.128  1.00  0.00           C  
HETATM   31  C27 UNL     1      -3.422  -4.397   0.995  1.00  0.00           C  
HETATM   32  C28 UNL     1      -4.388  -4.219   1.951  1.00  0.00           C  
HETATM   33  O3  UNL     1      -4.702  -5.237   2.855  1.00  0.00           O  
HETATM   34  C29 UNL     1      -5.056  -3.027   2.024  1.00  0.00           C  
HETATM   35  C30 UNL     1      -4.764  -1.999   1.138  1.00  0.00           C  
HETATM   36  H1  UNL     1      -7.081  -1.115   2.030  1.00  0.00           H  
HETATM   37  H2  UNL     1      -7.049   0.489   1.323  1.00  0.00           H  
HETATM   38  H3  UNL     1      -6.021   0.152   2.773  1.00  0.00           H  
HETATM   39  H4  UNL     1      -4.442   1.186  -2.550  1.00  0.00           H  
HETATM   40  H5  UNL     1      -4.664   3.527  -3.034  1.00  0.00           H  
HETATM   41  H6  UNL     1      -6.241   5.756  -1.601  1.00  0.00           H  
HETATM   42  H7  UNL     1      -5.602   4.300   1.004  1.00  0.00           H  
HETATM   43  H8  UNL     1      -5.305   1.912   1.520  1.00  0.00           H  
HETATM   44  H9  UNL     1      -2.455  -1.949  -1.943  1.00  0.00           H  
HETATM   45  H10 UNL     1      -3.115  -0.463  -2.569  1.00  0.00           H  
HETATM   46  H11 UNL     1      -0.635  -2.049  -0.358  1.00  0.00           H  
HETATM   47  H12 UNL     1       1.442  -1.097   0.341  1.00  0.00           H  
HETATM   48  H13 UNL     1       3.968   1.955   0.702  1.00  0.00           H  
HETATM   49  H14 UNL     1       3.109   0.624   1.597  1.00  0.00           H  
HETATM   50  H15 UNL     1       3.518  -0.827  -0.588  1.00  0.00           H  
HETATM   51  H16 UNL     1       4.478   0.553  -1.116  1.00  0.00           H  
HETATM   52  H17 UNL     1       5.817  -2.429   0.084  1.00  0.00           H  
HETATM   53  H18 UNL     1       5.888  -1.260  -1.259  1.00  0.00           H  
HETATM   54  H19 UNL     1       7.838  -1.303   1.120  1.00  0.00           H  
HETATM   55  H20 UNL     1       8.018  -2.119  -0.440  1.00  0.00           H  
HETATM   56  H21 UNL     1       7.704   0.059  -1.633  1.00  0.00           H  
HETATM   57  H22 UNL     1       9.227  -0.204  -0.751  1.00  0.00           H  
HETATM   58  H23 UNL     1       8.391   2.076  -0.471  1.00  0.00           H  
HETATM   59  H24 UNL     1       8.649   1.191   1.063  1.00  0.00           H  
HETATM   60  H25 UNL     1       6.549   2.556   0.993  1.00  0.00           H  
HETATM   61  H26 UNL     1       6.036   1.668  -0.463  1.00  0.00           H  
HETATM   62  H27 UNL     1       5.174   1.026   1.997  1.00  0.00           H  
HETATM   63  H28 UNL     1       6.650   0.071   2.047  1.00  0.00           H  
HETATM   64  H29 UNL     1       0.210   2.662  -1.207  1.00  0.00           H  
HETATM   65  H30 UNL     1      -1.884   1.686  -1.896  1.00  0.00           H  
HETATM   66  H31 UNL     1      -2.391  -3.542  -0.623  1.00  0.00           H  
HETATM   67  H32 UNL     1      -2.907  -5.349   0.957  1.00  0.00           H  
HETATM   68  H33 UNL     1      -5.440  -5.878   2.550  1.00  0.00           H  
HETATM   69  H34 UNL     1      -5.828  -2.862   2.774  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3    3   35
CONECT    3    4   11
CONECT    4    5    5   10
CONECT    5    6   39
CONECT    6    7    7   40
CONECT    7    8    9
CONECT    8   41
CONECT    9   10   10   42
CONECT   10   43
CONECT   11   12   29
CONECT   12   13   44   45
CONECT   13   14   14   28
CONECT   14   15   46
CONECT   15   16   16   47
CONECT   16   17   27
CONECT   17   18
CONECT   18   19   48   49
CONECT   19   20   50   51
CONECT   20   21   26
CONECT   21   22   52   53
CONECT   22   23   54   55
CONECT   23   24   56   57
CONECT   24   25   58   59
CONECT   25   26   60   61
CONECT   26   62   63
CONECT   27   28   28   64
CONECT   28   65
CONECT   29   30   30   35
CONECT   30   31   66
CONECT   31   32   32   67
CONECT   32   33   34
CONECT   33   68
CONECT   34   35   35   69
END

HMDB0248898
     RDKit          3D
Bazedoxifene
 69 73  0  0  0  0  0  0  0  0999 V2000
   -6.3878   -0.2285    1.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2609   -0.7092    0.9507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6019   -0.0962   -0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8465    1.2930   -0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6742    1.8243   -1.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8158    3.1739   -2.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1505    4.0733   -1.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3001    5.4402   -1.3273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3328    3.5808    0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1880    2.2336    0.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7208   -0.9935   -0.5647 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7636   -0.8805   -1.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4527   -0.2831   -1.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4793   -1.0110   -0.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7406   -0.4446   -0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0095    0.8732   -0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1537    1.4827   -0.0361 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3174    1.0349    0.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0990    0.0052   -0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2648   -0.4161    0.5139 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0601   -1.3748   -0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5495   -1.2138    0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1262   -0.0170   -0.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0129    1.2555    0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5687    1.5912    0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9176    0.5276    1.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168    1.6187   -1.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1892    1.0529   -1.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8070   -2.1485    0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1469   -3.3671    0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4219   -4.3973    0.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3882   -4.2185    1.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7016   -5.2373    2.8553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0560   -3.0274    2.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7640   -1.9995    1.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0808   -1.1146    2.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0487    0.4892    1.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0214    0.1515    2.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4416    1.1859   -2.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6639    3.5269   -3.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2412    5.7561   -1.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6019    4.3003    1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3047    1.9119    1.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4546   -1.9488   -1.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1151   -0.4628   -2.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6346   -2.0492   -0.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423   -1.0969    0.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9682    1.9547    0.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1095    0.6237    1.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5180   -0.8271   -0.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4784    0.5527   -1.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8172   -2.4293    0.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8883   -1.2605   -1.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8381   -1.3028    1.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0184   -2.1187   -0.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7044    0.0587   -1.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2273   -0.2039   -0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3911    2.0761   -0.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6488    1.1907    1.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5495    2.5564    0.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0362    1.6676   -0.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1745    1.0255    1.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6504    0.0712    2.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2104    2.6621   -1.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8835    1.6863   -1.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3909   -3.5415   -0.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9074   -5.3488    0.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4399   -5.8780    2.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8278   -2.8617    2.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  3 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 16 27  1  0
 27 28  2  0
 11 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 35  2  1  0
 10  4  1  0
 28 13  1  0
 35 29  1  0
 26 20  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  5 39  1  0
  6 40  1  0
  8 41  1  0
  9 42  1  0
 10 43  1  0
 12 44  1  0
 12 45  1  0
 14 46  1  0
 15 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 24 59  1  0
 25 60  1  0
 25 61  1  0
 26 62  1  0
 26 63  1  0
 27 64  1  0
 28 65  1  0
 30 66  1  0
 31 67  1  0
 33 68  1  0
 34 69  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
TSE-424	HMDB
Bazedoxifene acetate	HMDB
TSE 424	HMDB

Chemical Formula

C₃₀H₃₄N₂O₃

Average Molecular Weight

470.613

Monoisotopic Molecular Weight

470.256942963

IUPAC Name

1-({4-[2-(azepan-1-yl)ethoxy]phenyl}methyl)-2-(4-hydroxyphenyl)-3-methyl-1H-indol-5-ol

Traditional Name

bazedoxifene

CAS Registry Number

Not Available

SMILES

CC1=C(N(CC2=CC=C(OCCN3CCCCCC3)C=C2)C2=C1C=C(O)C=C2)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C30H34N2O3/c1-22-28-20-26(34)12-15-29(28)32(30(22)24-8-10-25(33)11-9-24)21-23-6-13-27(14-7-23)35-19-18-31-16-4-2-3-5-17-31/h6-15,20,33-34H,2-5,16-19,21H2,1H3

InChI Key

UCJGJABZCDBEDK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-phenylindoles. These are indoles substituted at the 2-position with a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indoles

Direct Parent

2-phenylindoles

Alternative Parents

Substituents

2-phenylindole
2-phenylpyrrole
3-alkylindole
Hydroxyindole
N-alkylindole
3-methylindole
Phenoxy compound
Phenol ether
Phenol
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Azepane
Benzenoid
Substituted pyrrole
Monocyclic benzene moiety
Pyrrole
Heteroaromatic compound
Tertiary aliphatic amine
Tertiary amine
Azacycle
Ether
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen 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)

Source

Exogenous

Exogenous (HMDB: HMDB0248898)

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	6.03	ALOGPS
logP	6.01	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	9.63	ChemAxon
pKa (Strongest Basic)	9.09	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.86 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	141.9 m³·mol⁻¹	ChemAxon
Polarizability	54.06 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]+	218.015	30932474
DeepCCS	[M-H]-	215.657	30932474
DeepCCS	[M-2H]-	248.698	30932474
DeepCCS	[M+Na]+	225.202	30932474
AllCCS	[M+H]+	218.5	32859911
AllCCS	[M+H-H2O]+	216.5	32859911
AllCCS	[M+NH4]+	220.4	32859911
AllCCS	[M+Na]+	220.9	32859911
AllCCS	[M-H]-	212.4	32859911
AllCCS	[M+Na-2H]-	213.1	32859911
AllCCS	[M+HCOO]-	214.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	13.5315 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.56 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2264.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	217.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	240.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	183.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	423.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	729.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	504.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	388.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1238.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	518.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1473.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	407.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	350.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	403.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	273.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Bazedoxifene	CC1=C(N(CC2=CC=C(OCCN3CCCCCC3)C=C2)C2=C1C=C(O)C=C2)C1=CC=C(O)C=C1	5388.4	Standard polar	33892256
Bazedoxifene	CC1=C(N(CC2=CC=C(OCCN3CCCCCC3)C=C2)C2=C1C=C(O)C=C2)C1=CC=C(O)C=C1	3665.5	Standard non polar	33892256
Bazedoxifene	CC1=C(N(CC2=CC=C(OCCN3CCCCCC3)C=C2)C2=C1C=C(O)C=C2)C1=CC=C(O)C=C1	4439.1	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 - Bazedoxifene GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-2922200000-4222bde92019df7d6b86	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bazedoxifene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bazedoxifene GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bazedoxifene GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bazedoxifene GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bazedoxifene GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bazedoxifene GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bazedoxifene GC-MS (TBDMS_2_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 - Bazedoxifene 10V, Positive-QTOF	splash10-00di-0241900000-db78001848db940f79fc	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bazedoxifene 20V, Positive-QTOF	splash10-0059-0942100000-c859bcc64e17f0e74488	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bazedoxifene 40V, Positive-QTOF	splash10-0059-7931000000-61ab96013f4ccc7ab2d4	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bazedoxifene 10V, Negative-QTOF	splash10-014i-0012900000-4cf51d12eeb880ac03de	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bazedoxifene 20V, Negative-QTOF	splash10-00ko-1249500000-1074047bef1ce40c2723	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bazedoxifene 40V, Negative-QTOF	splash10-000l-2197000000-5b8e18d61f45fe673d05	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bazedoxifene 10V, Positive-QTOF	splash10-00di-0000900000-7a2ab5d79e33ad5df8dd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bazedoxifene 20V, Positive-QTOF	splash10-00di-0220900000-973c3ad145e37bad0add	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bazedoxifene 40V, Positive-QTOF	splash10-004j-4900100000-b507acc8826752809193	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bazedoxifene 10V, Negative-QTOF	splash10-014i-0000900000-66c2ae1915add8179fcf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bazedoxifene 20V, Negative-QTOF	splash10-014i-0011900000-99ad4705fceb7961ed1a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bazedoxifene 40V, Negative-QTOF	splash10-0079-0091100000-8443a9815948dc722d5c	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

DB06401

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

135921

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Bazedoxifene

METLIN ID

Not Available

PubChem Compound

154257

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 Bazedoxifene (HMDB0248898)

MOL for HMDB0248898 (Bazedoxifene)

3D MOL for HMDB0248898 (Bazedoxifene)

3D SDF for HMDB0248898 (Bazedoxifene)

3D-SDF for HMDB0248898 (Bazedoxifene)

PDB for HMDB0248898 (Bazedoxifene)

3D PDB for HMDB0248898 (Bazedoxifene)

SMILES for HMDB0248898 (Bazedoxifene)

INCHI for HMDB0248898 (Bazedoxifene)

Structure for HMDB0248898 (Bazedoxifene)

3D Structure for HMDB0248898 (Bazedoxifene)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra