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Showing metabocard for Idoxifene (HMDB0253379)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 11:48:57 UTC
Update Date2021-09-26 23:06:32 UTC
HMDB IDHMDB0253379
Secondary Accession NumbersNone
Metabolite Identification
Common NameIdoxifene
DescriptionIdoxifene belongs to the class of organic compounds known as isosorbides. These are organic polycyclic compounds containing an isosorbide(1,4-Dianhydrosorbitol) moiety, which consists of two -oxolan-3-ol rings. Based on a literature review a significant number of articles have been published on Idoxifene. This compound has been identified in human blood as reported by (PMID: 31557052 ). Idoxifene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Idoxifene 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0253379 (Idoxifene)

  Mrv1652309112113492D          

 16 17  0  0  0  0            999 V2000
   -0.4849   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692   -1.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8242    0.7846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6312    0.9561    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8861    1.7408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1832    0.3431    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2549   -2.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0619   -2.2910    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.3168   -3.0756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6139   -1.6779    0.0000 O   0  5  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
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  CHG  4  10   1  12  -1  14   1  16  -1
M  END
Download

3D MOL for HMDB0253379 (Idoxifene)

HMDB0253379
     RDKit          3D
Idoxifene
 24 25  0  0  0  0  0  0  0  0999 V2000
    4.9162   -0.0678   -0.2815 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8605   -0.4622    0.2456 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.6684   -1.8175    0.3391 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.8763    0.3568    0.7393 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501    0.3897    0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1832    1.7880   -0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1731    1.5520   -0.5732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6468    0.7154    0.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5731   -0.3159   -0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8120   -0.3837    0.5167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0157   -0.1503   -0.1334 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.5617   -1.0905   -0.7162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5374    1.1235   -0.0924 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.8238   -1.5910   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2411   -1.4071    0.7946 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4933   -0.0806    0.9532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6213   -0.2751   -0.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6984    2.2477   -1.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1972    2.3714    0.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1934    1.3027    1.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7810   -0.0604   -1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4810   -2.3792    0.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5307   -1.9453   -1.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7238    0.1794    2.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  9 14  1  0
 14 15  1  0
 15 16  1  0
 16  5  1  0
 16  8  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
  8 20  1  0
  9 21  1  0
 14 22  1  0
 14 23  1  0
 16 24  1  0
M  CHG  4   2   1   3  -1  11   1  13  -1
M  END
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3D SDF for HMDB0253379 (Idoxifene)

  Mrv1652309112113492D          

 16 17  0  0  0  0            999 V2000
   -0.4849   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692   -1.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8242    0.7846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6312    0.9561    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8861    1.7408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1832    0.3431    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2549   -2.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0619   -2.2910    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.3168   -3.0756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6139   -1.6779    0.0000 O   0  5  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
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  CHG  4  10   1  12  -1  14   1  16  -1
M  END
> <DATABASE_ID>
HMDB0253379

> <DATABASE_NAME>
hmdb

> <SMILES>
[O-][N+](=O)OC1COC2C(COC12)O[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H8N2O8/c9-7(10)15-3-1-13-6-4(16-8(11)12)2-14-5(3)6/h3-6H,1-2H2

> <INCHI_KEY>
MOYKHGMNXAOIAT-UHFFFAOYSA-N

> <FORMULA>
C6H8N2O8

> <MOLECULAR_WEIGHT>
236.136

> <EXACT_MASS>
236.028065226

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
18.062037792416184

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(nitrooxy)-hexahydrofuro[3,2-b]furan-3-yl nitrate

> <ALOGPS_LOGP>
0.87

> <JCHEM_LOGP>
-0.009582421333333535

> <ALOGPS_LOGS>
-2.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8975843583751124

> <JCHEM_POLAR_SURFACE_AREA>
123.20000000000002

> <JCHEM_REFRACTIVITY>
42.763000000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cardis

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0253379 (Idoxifene)

HMDB0253379
     RDKit          3D
Idoxifene
 24 25  0  0  0  0  0  0  0  0999 V2000
    4.9162   -0.0678   -0.2815 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8605   -0.4622    0.2456 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.6684   -1.8175    0.3391 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.8763    0.3568    0.7393 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501    0.3897    0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1832    1.7880   -0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1731    1.5520   -0.5732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6468    0.7154    0.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5731   -0.3159   -0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8120   -0.3837    0.5167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0157   -0.1503   -0.1334 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.5617   -1.0905   -0.7162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5374    1.1235   -0.0924 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.8238   -1.5910   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2411   -1.4071    0.7946 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4933   -0.0806    0.9532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6213   -0.2751   -0.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6984    2.2477   -1.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1972    2.3714    0.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1934    1.3027    1.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7810   -0.0604   -1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4810   -2.3792    0.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5307   -1.9453   -1.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7238    0.1794    2.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  9 14  1  0
 14 15  1  0
 15 16  1  0
 16  5  1  0
 16  8  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
  8 20  1  0
  9 21  1  0
 14 22  1  0
 14 23  1  0
 16 24  1  0
M  CHG  4   2   1   3  -1  11   1  13  -1
M  END
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PDB for HMDB0253379 (Idoxifene)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -0.905  -1.246   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.000  -2.492   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.465  -2.016   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.465  -0.476   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.000   0.000   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.929   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.834  -1.246   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.929  -2.492   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       3.405   1.465   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0       4.911   1.785   0.000  0.00  0.00           N+1
HETATM   11  O   UNK     0       5.387   3.249   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       5.942   0.640   0.000  0.00  0.00           O-1
HETATM   13  O   UNK     0      -0.476  -3.956   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0      -1.982  -4.277   0.000  0.00  0.00           N+1
HETATM   15  O   UNK     0      -2.458  -5.741   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -3.013  -3.132   0.000  0.00  0.00           O-1
CONECT    1    2    5                                                       
CONECT    2    1    3   13                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4    1                                                       
CONECT    6    4    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    2   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END
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3D PDB for HMDB0253379 (Idoxifene)

COMPND    HMDB0253379
HETATM    1  O1  UNL     1       4.916  -0.068  -0.281  1.00  0.00           O  
HETATM    2  N1  UNL     1       3.860  -0.462   0.246  1.00  0.00           N1+
HETATM    3  O2  UNL     1       3.668  -1.817   0.339  1.00  0.00           O1-
HETATM    4  O3  UNL     1       2.876   0.357   0.739  1.00  0.00           O  
HETATM    5  C1  UNL     1       1.650   0.390   0.061  1.00  0.00           C  
HETATM    6  C2  UNL     1       1.183   1.788  -0.263  1.00  0.00           C  
HETATM    7  O4  UNL     1      -0.173   1.552  -0.573  1.00  0.00           O  
HETATM    8  C3  UNL     1      -0.647   0.715   0.412  1.00  0.00           C  
HETATM    9  C4  UNL     1      -1.573  -0.316  -0.176  1.00  0.00           C  
HETATM   10  O5  UNL     1      -2.812  -0.384   0.517  1.00  0.00           O  
HETATM   11  N2  UNL     1      -4.016  -0.150  -0.133  1.00  0.00           N1+
HETATM   12  O6  UNL     1      -4.562  -1.091  -0.716  1.00  0.00           O  
HETATM   13  O7  UNL     1      -4.537   1.124  -0.092  1.00  0.00           O1-
HETATM   14  C5  UNL     1      -0.824  -1.591  -0.040  1.00  0.00           C  
HETATM   15  O8  UNL     1       0.241  -1.407   0.795  1.00  0.00           O  
HETATM   16  C6  UNL     1       0.493  -0.081   0.953  1.00  0.00           C  
HETATM   17  H1  UNL     1       1.621  -0.275  -0.826  1.00  0.00           H  
HETATM   18  H2  UNL     1       1.698   2.248  -1.105  1.00  0.00           H  
HETATM   19  H3  UNL     1       1.197   2.371   0.671  1.00  0.00           H  
HETATM   20  H4  UNL     1      -1.193   1.303   1.192  1.00  0.00           H  
HETATM   21  H5  UNL     1      -1.781  -0.060  -1.240  1.00  0.00           H  
HETATM   22  H6  UNL     1      -1.481  -2.379   0.427  1.00  0.00           H  
HETATM   23  H7  UNL     1      -0.531  -1.945  -1.053  1.00  0.00           H  
HETATM   24  H8  UNL     1       0.724   0.179   2.019  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    4    5
CONECT    5    6   16   17
CONECT    6    7   18   19
CONECT    7    8
CONECT    8    9   16   20
CONECT    9   10   14   21
CONECT   10   11
CONECT   11   12   12   13
CONECT   14   15   22   23
CONECT   15   16
CONECT   16   24
END
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SMILES for HMDB0253379 (Idoxifene)

[O-][N+](=O)OC1COC2C(COC12)O[N+]([O-])=O
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INCHI for HMDB0253379 (Idoxifene)

InChI=1S/C6H8N2O8/c9-7(10)15-3-1-13-6-4(16-8(11)12)2-14-5(3)6/h3-6H,1-2H2
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC6H8N2O8
Average Molecular Weight236.136
Monoisotopic Molecular Weight236.028065226
IUPAC Name6-(nitrooxy)-hexahydrofuro[3,2-b]furan-3-yl nitrate
Traditional Namecardis
CAS Registry NumberNot Available
SMILES
[O-][N+](=O)OC1COC2C(COC12)O[N+]([O-])=O
InChI Identifier
InChI=1S/C6H8N2O8/c9-7(10)15-3-1-13-6-4(16-8(11)12)2-14-5(3)6/h3-6H,1-2H2
InChI KeyMOYKHGMNXAOIAT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as isosorbides. These are organic polycyclic compounds containing an isosorbide(1,4-Dianhydrosorbitol) moiety, which consists of two -oxolan-3-ol rings.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassFurofurans
Sub ClassIsosorbides
Direct ParentIsosorbides
Alternative Parents
Substituents
  • Isosorbide
  • Organic nitrate
  • Tetrahydrofuran
  • Alkyl nitrate
  • Organic nitric acid or derivatives
  • Organic nitro compound
  • Dialkyl ether
  • Ether
  • Allyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Oxacycle
  • Organic oxide
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Idoxifene GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-9410000000-39e01f8b46f9859de4042021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Idoxifene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID3648
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkIdoxifene
METLIN IDNot Available
PubChem Compound3780
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]