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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:23:40 UTC

Update Date

2021-09-26 23:02:54 UTC

HMDB ID

HMDB0251091

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Dexoxadrol

Description

Dexoxadrol belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Based on a literature review a significant number of articles have been published on Dexoxadrol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dexoxadrol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dexoxadrol 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

HMDB0251091
     RDKit          3D
Dexoxadrol
 46 49  0  0  0  0  0  0  0  0999 V2000
   -3.1828    3.3920    0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7135    2.3634    0.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0996    1.1283    0.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9158    0.8799    0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2394   -0.4376    0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1020   -1.5062   -0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4384   -1.5103   -1.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2375   -2.5229   -2.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7135   -3.5365   -1.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3876   -3.5414    0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5819   -2.5189    0.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8926   -0.8267    1.6099 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5048   -0.9377    1.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8818    0.0374    0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2975   -0.1196    0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    0.0611    1.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6835    0.2423    0.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8004    1.1361   -0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8272    0.7393   -1.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv1652309112110232D          

 23 26  0  0  0  0            999 V2000
   -1.8329   -3.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0251091

> <DATABASE_NAME>
hmdb

> <SMILES>
C1OC(OC1C1CCCCN1)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H23NO2/c1-3-9-16(10-4-1)20(17-11-5-2-6-12-17)22-15-19(23-20)18-13-7-8-14-21-18/h1-6,9-12,18-19,21H,7-8,13-15H2

> <INCHI_KEY>
HGKAMARNFGKMLC-UHFFFAOYSA-N

> <FORMULA>
C20H23NO2

> <MOLECULAR_WEIGHT>
309.409

> <EXACT_MASS>
309.172878985

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
35.08219133068276

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2,2-diphenyl-1,3-dioxolan-4-yl)piperidine

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
4.520677114999999

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.683213574945402

> <JCHEM_POLAR_SURFACE_AREA>
30.49

> <JCHEM_REFRACTIVITY>
90.36420000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.76e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dexoxadrol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0251091
     RDKit          3D
Dexoxadrol
 46 49  0  0  0  0  0  0  0  0999 V2000
   -3.1828    3.3920    0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7135    2.3634    0.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0996    1.1283    0.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9158    0.8799    0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2394   -0.4376    0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1020   -1.5062   -0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4384   -1.5103   -1.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2375   -2.5229   -2.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7135   -3.5365   -1.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3876   -3.5414    0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5819   -2.5189    0.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8926   -0.8267    1.6099 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5048   -0.9377    1.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8818    0.0374    0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2975   -0.1196    0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    0.0611    1.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6835    0.2423    0.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8004    1.1361   -0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8272    0.7393   -1.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4867    0.7324   -1.0387 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0505   -0.3067   -0.4059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4115    1.9383   -0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0104    3.1729   -0.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6404    4.3761    0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8754    1.5207   -2.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
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 19 43  1  0
 20 44  1  0
 22 45  1  0
 23 46  1  0
M  END

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      -3.421  -6.842   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.795  -8.249   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.263  -8.410   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -0.358  -7.164   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -0.985  -5.757   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.516  -5.596   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.079  -4.511   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.461  -4.511   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.936  -3.046   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.691  -2.141   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.555  -3.046   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.824  -1.099   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.488   0.404   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.622   1.446   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.091   0.986   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.427  -0.517   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.294  -1.559   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.065  -0.800   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.605  -0.783   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.361   0.558   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.577   1.884   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.037   1.868   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.719   0.526   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12   18                                             
CONECT   11   10    7                                                       
CONECT   12   10   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18   10   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   52    0
END

COMPND    HMDB0251091
HETATM    1  C1  UNL     1      -3.183   3.392   0.192  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.714   2.363   0.923  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.100   1.128   0.981  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.916   0.880   0.296  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.239  -0.438   0.343  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.102  -1.506  -0.252  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.438  -1.510  -1.591  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.238  -2.523  -2.079  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.713  -3.536  -1.266  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.388  -3.541   0.055  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.582  -2.519   0.542  1.00  0.00           C  
HETATM   12  O1  UNL     1      -0.893  -0.827   1.610  1.00  0.00           O  
HETATM   13  C12 UNL     1       0.505  -0.938   1.654  1.00  0.00           C  
HETATM   14  C13 UNL     1       0.882   0.037   0.570  1.00  0.00           C  
HETATM   15  C14 UNL     1       2.298  -0.120   0.090  1.00  0.00           C  
HETATM   16  C15 UNL     1       3.279   0.061   1.201  1.00  0.00           C  
HETATM   17  C16 UNL     1       4.683   0.242   0.718  1.00  0.00           C  
HETATM   18  C17 UNL     1       4.800   1.136  -0.483  1.00  0.00           C  
HETATM   19  C18 UNL     1       3.827   0.739  -1.554  1.00  0.00           C  
HETATM   20  N1  UNL     1       2.487   0.732  -1.039  1.00  0.00           N  
HETATM   21  O2  UNL     1      -0.051  -0.307  -0.406  1.00  0.00           O  
HETATM   22  C19 UNL     1      -1.412   1.938  -0.429  1.00  0.00           C  
HETATM   23  C20 UNL     1      -2.010   3.173  -0.496  1.00  0.00           C  
HETATM   24  H1  UNL     1      -3.640   4.376   0.125  1.00  0.00           H  
HETATM   25  H2  UNL     1      -4.651   2.561   1.464  1.00  0.00           H  
HETATM   26  H3  UNL     1      -3.526   0.335   1.556  1.00  0.00           H  
HETATM   27  H4  UNL     1      -2.049  -0.705  -2.190  1.00  0.00           H  
HETATM   28  H5  UNL     1      -3.505  -2.537  -3.115  1.00  0.00           H  
HETATM   29  H6  UNL     1      -4.346  -4.342  -1.640  1.00  0.00           H  
HETATM   30  H7  UNL     1      -3.757  -4.332   0.696  1.00  0.00           H  
HETATM   31  H8  UNL     1      -2.352  -2.573   1.612  1.00  0.00           H  
HETATM   32  H9  UNL     1       0.913  -0.686   2.643  1.00  0.00           H  
HETATM   33  H10 UNL     1       0.725  -1.995   1.357  1.00  0.00           H  
HETATM   34  H11 UNL     1       0.761   1.048   0.963  1.00  0.00           H  
HETATM   35  H12 UNL     1       2.397  -1.182  -0.263  1.00  0.00           H  
HETATM   36  H13 UNL     1       2.993   0.863   1.914  1.00  0.00           H  
HETATM   37  H14 UNL     1       3.265  -0.891   1.808  1.00  0.00           H  
HETATM   38  H15 UNL     1       5.261   0.736   1.543  1.00  0.00           H  
HETATM   39  H16 UNL     1       5.213  -0.716   0.517  1.00  0.00           H  
HETATM   40  H17 UNL     1       5.827   0.994  -0.913  1.00  0.00           H  
HETATM   41  H18 UNL     1       4.646   2.210  -0.241  1.00  0.00           H  
HETATM   42  H19 UNL     1       4.114  -0.217  -2.033  1.00  0.00           H  
HETATM   43  H20 UNL     1       3.875   1.521  -2.348  1.00  0.00           H  
HETATM   44  H21 UNL     1       2.106   1.679  -0.957  1.00  0.00           H  
HETATM   45  H22 UNL     1      -0.482   1.829  -0.998  1.00  0.00           H  
HETATM   46  H23 UNL     1      -1.571   3.967  -1.080  1.00  0.00           H  
CONECT    1    2    2   23   24
CONECT    2    3   25
CONECT    3    4    4   26
CONECT    4    5   22
CONECT    5    6   12   21
CONECT    6    7    7   11
CONECT    7    8   27
CONECT    8    9    9   28
CONECT    9   10   29
CONECT   10   11   11   30
CONECT   11   31
CONECT   12   13
CONECT   13   14   32   33
CONECT   14   15   21   34
CONECT   15   16   20   35
CONECT   16   17   36   37
CONECT   17   18   38   39
CONECT   18   19   40   41
CONECT   19   20   42   43
CONECT   20   44
CONECT   22   23   23   45
CONECT   23   46
END

HMDB0251091
     RDKit          3D
Dexoxadrol
 46 49  0  0  0  0  0  0  0  0999 V2000
   -3.1828    3.3920    0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7135    2.3634    0.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0996    1.1283    0.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9158    0.8799    0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2394   -0.4376    0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1020   -1.5062   -0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4384   -1.5103   -1.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2375   -2.5229   -2.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7135   -3.5365   -1.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3876   -3.5414    0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5819   -2.5189    0.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8926   -0.8267    1.6099 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5048   -0.9377    1.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8818    0.0374    0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2975   -0.1196    0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    0.0611    1.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6835    0.2423    0.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8004    1.1361   -0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8272    0.7393   -1.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4867    0.7324   -1.0387 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0505   -0.3067   -0.4059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4115    1.9383   -0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0104    3.1729   -0.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6404    4.3761    0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6507    2.5606    1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5261    0.3354    1.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0487   -0.7047   -2.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5052   -2.5368   -3.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3460   -4.3424   -1.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7573   -4.3322    0.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3516   -2.5732    1.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9125   -0.6856    2.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7246   -1.9950    1.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7614    1.0475    0.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3972   -1.1823   -0.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9930    0.8628    1.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2651   -0.8912    1.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2606    0.7360    1.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2130   -0.7157    0.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8266    0.9938   -0.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6464    2.2096   -0.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1135   -0.2172   -2.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8754    1.5207   -2.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1060    1.6786   -0.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4822    1.8288   -0.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5706    3.9673   -1.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 14 21  1  0
  4 22  1  0
 22 23  2  0
 23  1  1  0
 21  5  1  0
 11  6  1  0
 20 15  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  7 27  1  0
  8 28  1  0
  9 29  1  0
 10 30  1  0
 11 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 22 45  1  0
 23 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(2,2-Diphenyl-1,3-dioxolan-4-yl)piperidine	HMDB
Dioxadrol hydrochloride	HMDB

Chemical Formula

C₂₀H₂₃NO₂

Average Molecular Weight

309.409

Monoisotopic Molecular Weight

309.172878985

IUPAC Name

2-(2,2-diphenyl-1,3-dioxolan-4-yl)piperidine

Traditional Name

dexoxadrol

CAS Registry Number

Not Available

SMILES

C1OC(OC1C1CCCCN1)(C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C20H23NO2/c1-3-9-16(10-4-1)20(17-11-5-2-6-12-17)22-15-19(23-20)18-13-7-8-14-21-18/h1-6,9-12,18-19,21H,7-8,13-15H2

InChI Key

HGKAMARNFGKMLC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Ketal
Piperidine
Meta-dioxolane
Acetal
Secondary aliphatic amine
Secondary amine
Organoheterocyclic compound
Azacycle
Oxacycle
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Amine
Organic nitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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 (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	3.27	ALOGPS
logP	4.52	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Basic)	9.68	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	30.49 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	90.36 m³·mol⁻¹	ChemAxon
Polarizability	35.08 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	169.565	30932474
DeepCCS	[M-H]-	167.207	30932474
DeepCCS	[M-2H]-	200.218	30932474
DeepCCS	[M+Na]+	175.658	30932474
AllCCS	[M+H]+	177.1	32859911
AllCCS	[M+H-H2O]+	173.8	32859911
AllCCS	[M+NH4]+	180.2	32859911
AllCCS	[M+Na]+	181.1	32859911
AllCCS	[M-H]-	180.7	32859911
AllCCS	[M+Na-2H]-	180.4	32859911
AllCCS	[M+HCOO]-	180.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dexoxadrol	C1OC(OC1C1CCCCN1)(C1=CC=CC=C1)C1=CC=CC=C1	3306.1	Standard polar	33892256
Dexoxadrol	C1OC(OC1C1CCCCN1)(C1=CC=CC=C1)C1=CC=CC=C1	2371.8	Standard non polar	33892256
Dexoxadrol	C1OC(OC1C1CCCCN1)(C1=CC=CC=C1)C1=CC=CC=C1	2389.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dexoxadrol,1TMS,isomer #1	C[Si](C)(C)N1CCCCC1C1COC(C2=CC=CC=C2)(C2=CC=CC=C2)O1	2538.4	Semi standard non polar	33892256
Dexoxadrol,1TMS,isomer #1	C[Si](C)(C)N1CCCCC1C1COC(C2=CC=CC=C2)(C2=CC=CC=C2)O1	2645.6	Standard non polar	33892256
Dexoxadrol,1TMS,isomer #1	C[Si](C)(C)N1CCCCC1C1COC(C2=CC=CC=C2)(C2=CC=CC=C2)O1	3280.0	Standard polar	33892256
Dexoxadrol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCCCC1C1COC(C2=CC=CC=C2)(C2=CC=CC=C2)O1	2774.1	Semi standard non polar	33892256
Dexoxadrol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCCCC1C1COC(C2=CC=CC=C2)(C2=CC=CC=C2)O1	2831.9	Standard non polar	33892256
Dexoxadrol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCCCC1C1COC(C2=CC=CC=C2)(C2=CC=CC=C2)O1	3378.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Dexoxadrol GC-MS (Non-derivatized) - 70eV, Positive	splash10-003r-9550000000-20578d52973f0249d877	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dexoxadrol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dexoxadrol 10V, Positive-QTOF	splash10-03di-0009000000-2f49d18a71572e53f33c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dexoxadrol 20V, Positive-QTOF	splash10-03xr-1829000000-542d8d6e3b79afeb26f0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dexoxadrol 40V, Positive-QTOF	splash10-014i-2900000000-57c897b57854e1331426	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dexoxadrol 10V, Negative-QTOF	splash10-0a4i-0009000000-ef9ecbcc77a6beed41c8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dexoxadrol 20V, Negative-QTOF	splash10-0a4i-1916000000-cb444fa9f887d174984e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dexoxadrol 40V, Negative-QTOF	splash10-001i-3901000000-c7a18992cff9e970e835	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

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

59651

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Dexoxadrol

METLIN ID

Not Available

PubChem Compound

66270

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 Dexoxadrol (HMDB0251091)

MOL for HMDB0251091 (Dexoxadrol)

3D MOL for HMDB0251091 (Dexoxadrol)

3D SDF for HMDB0251091 (Dexoxadrol)

3D-SDF for HMDB0251091 (Dexoxadrol)

PDB for HMDB0251091 (Dexoxadrol)

3D PDB for HMDB0251091 (Dexoxadrol)

SMILES for HMDB0251091 (Dexoxadrol)

INCHI for HMDB0251091 (Dexoxadrol)

Structure for HMDB0251091 (Dexoxadrol)

3D Structure for HMDB0251091 (Dexoxadrol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra