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Showing metabocard for Fluparoxan (HMDB0252395)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 10:16:56 UTC
Update Date2021-09-26 23:04:56 UTC
HMDB IDHMDB0252395
Secondary Accession NumbersNone
Metabolite Identification
Common NameFluparoxan
DescriptionFluparoxan belongs to the class of organic compounds known as alkyl aryl ethers. These are organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group. Based on a literature review a small amount of articles have been published on Fluparoxan. This compound has been identified in human blood as reported by (PMID: 31557052 ). Fluparoxan is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Fluparoxan 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 HMDB0252395 (Fluparoxan)

  Mrv1652309112112172D          

 14 16  0  0  0  0            999 V2000
    3.6425   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1274    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  2  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
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3D MOL for HMDB0252395 (Fluparoxan)

HMDB0252395
     RDKit          3D
Fluparoxan
 24 26  0  0  0  0  0  0  0  0999 V2000
    2.2181    2.1757   -1.8167 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2270    1.2111   -0.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4364    0.8612   -0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5060   -0.1138    0.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3212   -0.7176    1.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1065   -0.3933    0.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0611    0.5838   -0.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1606    0.9059   -1.0231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3658    0.2687   -0.7396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1909    1.0075    0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2046   -0.0002    0.6140 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4799   -1.2348    0.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1955   -1.0736   -0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0949   -0.9866    0.8505 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3413    1.3629   -0.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4699   -0.3566    1.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3280   -1.4858    1.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0244    0.1640   -1.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5158    1.1799    1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6291    1.9238   -0.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7865    0.2388    1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2909   -1.5306    1.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0320   -2.1026    0.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444   -1.8877   -0.7938 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
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  7  2  1  0
 13  9  1  0
 14  6  1  0
  3 15  1  0
  4 16  1  0
  5 17  1  0
  9 18  1  0
 10 19  1  0
 10 20  1  0
 11 21  1  0
 12 22  1  0
 12 23  1  0
 13 24  1  0
M  END
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3D SDF for HMDB0252395 (Fluparoxan)

  Mrv1652309112112172D          

 14 16  0  0  0  0            999 V2000
    3.6425   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1274    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  2  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252395

> <DATABASE_NAME>
hmdb

> <SMILES>
FC1=CC=CC2=C1OC1CNCC1O2

> <INCHI_IDENTIFIER>
InChI=1S/C10H10FNO2/c11-6-2-1-3-7-10(6)14-9-5-12-4-8(9)13-7/h1-3,8-9,12H,4-5H2

> <INCHI_KEY>
XSOUHEXVEOQRKJ-UHFFFAOYSA-N

> <FORMULA>
C10H10FNO2

> <MOLECULAR_WEIGHT>
195.193

> <EXACT_MASS>
195.069556729

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
18.73176168624673

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-fluoro-2,8-dioxa-5-azatricyclo[7.4.0.0^{3,7}]trideca-1(9),10,12-triene

> <ALOGPS_LOGP>
0.87

> <JCHEM_LOGP>
1.2126860593333328

> <ALOGPS_LOGS>
-1.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.503723139736044

> <JCHEM_POLAR_SURFACE_AREA>
30.49

> <JCHEM_REFRACTIVITY>
47.32760000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.96e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-fluoro-2,8-dioxa-5-azatricyclo[7.4.0.0^{3,7}]trideca-1(9),10,12-triene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0252395 (Fluparoxan)

HMDB0252395
     RDKit          3D
Fluparoxan
 24 26  0  0  0  0  0  0  0  0999 V2000
    2.2181    2.1757   -1.8167 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2270    1.2111   -0.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4364    0.8612   -0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5060   -0.1138    0.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3212   -0.7176    1.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1065   -0.3933    0.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0611    0.5838   -0.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1606    0.9059   -1.0231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3658    0.2687   -0.7396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1909    1.0075    0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2046   -0.0002    0.6140 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4799   -1.2348    0.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1955   -1.0736   -0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0949   -0.9866    0.8505 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3413    1.3629   -0.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4699   -0.3566    1.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3280   -1.4858    1.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0244    0.1640   -1.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5158    1.1799    1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6291    1.9238   -0.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7865    0.2388    1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2909   -1.5306    1.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0320   -2.1026    0.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444   -1.8877   -0.7938 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
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  7  2  1  0
 13  9  1  0
 14  6  1  0
  3 15  1  0
  4 16  1  0
  5 17  1  0
  9 18  1  0
 10 19  1  0
 10 20  1  0
 11 21  1  0
 12 22  1  0
 12 23  1  0
 13 24  1  0
M  END
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PDB for HMDB0252395 (Fluparoxan)

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       6.799  -0.476   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.799   2.016   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       7.705   0.770   0.000  0.00  0.00           N+0
HETATM    6  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   14  F   UNK     0       1.334   3.850   0.000  0.00  0.00           F+0
CONECT    1    2    5                                                       
CONECT    2    1    3    9                                                  
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    4    1                                                       
CONECT    6    3    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8    2                                                       
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    7   14                                                  
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   32    0
END
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3D PDB for HMDB0252395 (Fluparoxan)

COMPND    HMDB0252395
HETATM    1  F1  UNL     1       2.218   2.176  -1.817  1.00  0.00           F  
HETATM    2  C1  UNL     1       2.227   1.211  -0.867  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.436   0.861  -0.291  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.506  -0.114   0.681  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.321  -0.718   1.048  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.106  -0.393   0.497  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.061   0.584  -0.473  1.00  0.00           C  
HETATM    8  O1  UNL     1      -0.161   0.906  -1.023  1.00  0.00           O  
HETATM    9  C7  UNL     1      -1.366   0.269  -0.740  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.191   1.007   0.314  1.00  0.00           C  
HETATM   11  N1  UNL     1      -3.205  -0.000   0.614  1.00  0.00           N  
HETATM   12  C9  UNL     1      -2.480  -1.235   0.725  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.196  -1.074  -0.058  1.00  0.00           C  
HETATM   14  O2  UNL     1      -0.095  -0.987   0.850  1.00  0.00           O  
HETATM   15  H1  UNL     1       4.341   1.363  -0.611  1.00  0.00           H  
HETATM   16  H2  UNL     1       4.470  -0.357   1.104  1.00  0.00           H  
HETATM   17  H3  UNL     1       2.328  -1.486   1.805  1.00  0.00           H  
HETATM   18  H4  UNL     1      -2.024   0.164  -1.634  1.00  0.00           H  
HETATM   19  H5  UNL     1      -1.516   1.180   1.172  1.00  0.00           H  
HETATM   20  H6  UNL     1      -2.629   1.924  -0.101  1.00  0.00           H  
HETATM   21  H7  UNL     1      -3.786   0.239   1.424  1.00  0.00           H  
HETATM   22  H8  UNL     1      -2.291  -1.531   1.787  1.00  0.00           H  
HETATM   23  H9  UNL     1      -3.032  -2.103   0.264  1.00  0.00           H  
HETATM   24  H10 UNL     1      -1.044  -1.888  -0.794  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    3    7
CONECT    3    4   15
CONECT    4    5    5   16
CONECT    5    6   17
CONECT    6    7    7   14
CONECT    7    8
CONECT    8    9
CONECT    9   10   13   18
CONECT   10   11   19   20
CONECT   11   12   21
CONECT   12   13   22   23
CONECT   13   14   24
END
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SMILES for HMDB0252395 (Fluparoxan)

FC1=CC=CC2=C1OC1CNCC1O2
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INCHI for HMDB0252395 (Fluparoxan)

InChI=1S/C10H10FNO2/c11-6-2-1-3-7-10(6)14-9-5-12-4-8(9)13-7/h1-3,8-9,12H,4-5H2
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC10H10FNO2
Average Molecular Weight195.193
Monoisotopic Molecular Weight195.069556729
IUPAC Name10-fluoro-2,8-dioxa-5-azatricyclo[7.4.0.0^{3,7}]trideca-1(9),10,12-triene
Traditional Name10-fluoro-2,8-dioxa-5-azatricyclo[7.4.0.0^{3,7}]trideca-1(9),10,12-triene
CAS Registry NumberNot Available
SMILES
FC1=CC=CC2=C1OC1CNCC1O2
InChI Identifier
InChI=1S/C10H10FNO2/c11-6-2-1-3-7-10(6)14-9-5-12-4-8(9)13-7/h1-3,8-9,12H,4-5H2
InChI KeyXSOUHEXVEOQRKJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkyl aryl ethers. These are organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassEthers
Direct ParentAlkyl aryl ethers
Alternative Parents
Substituents
  • Alkyl aryl ether
  • Aryl fluoride
  • Aryl halide
  • Para-dioxin
  • Benzenoid
  • Pyrrolidine
  • Secondary amine
  • Secondary aliphatic amine
  • Organoheterocyclic compound
  • Azacycle
  • Oxacycle
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Amine
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic 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
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 ID8395287
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkFluparoxan
METLIN IDNot Available
PubChem Compound10219795
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 ]