Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:13:25 UTC

Update Date

2021-09-26 23:04:51 UTC

HMDB ID

HMDB0252341

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Flunoxaprofen

Description

Flunoxaprofen belongs to the class of organic compounds known as phenyl-1,3-oxazoles. These are aromatic heterocyclic compounds containing a 1,3-oxazole substituted at one or more positions by a phenyl group. Based on a literature review a small amount of articles have been published on Flunoxaprofen. This compound has been identified in human blood as reported by (PMID: 31557052 ). Flunoxaprofen is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Flunoxaprofen 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

HMDB0252341
     RDKit          3D
Flunoxaprofen
 33 35  0  0  0  0  0  0  0  0999 V2000
   -4.3593    1.4203   -0.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0621    0.1378   -0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4372    0.2835    1.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8702    1.3700    1.7167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3304   -0.7693    2.1762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6243   -0.2369   -0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3050   -1.4554   -0.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0081   -1.9126   -0.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0158   -1.0937   -0.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3028   -1.1899   -0.4190 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8661   -0.1369    0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3176    0.0498    0.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8195    1.1905    0.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1760    1.3554    1.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0837    0.3917    0.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4095    0.5905    0.8683 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5880   -0.7562    0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2099   -0.9205   -0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8762    0.6908    0.4487 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2950    0.1315    0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6128    0.5495    0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4251    1.4042   -1.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7629    1.5580   -1.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2649    2.3120   -0.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7144   -0.6520   -0.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6997   -1.6777    1.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1122   -2.0992   -1.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7667   -2.8841   -1.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1164    1.9527    1.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5816    2.2484    1.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2905   -1.5228   -0.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8552   -1.8324   -0.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8584    1.5032    0.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 11 19  2  0
 19 20  1  0
 20 21  2  0
 21  6  1  0
 20  9  1  0
 18 12  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  5 26  1  0
  7 27  1  0
  8 28  1  0
 13 29  1  0
 14 30  1  0
 17 31  1  0
 18 32  1  0
 21 33  1  0
M  END

  Mrv1652309112112132D          

 21 23  0  0  0  0            999 V2000
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    1.5229    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -0.5396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.5396    0.0000 O   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  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
  5 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252341

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C(O)=O)C1=CC2=C(OC(=N2)C2=CC=C(F)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H12FNO3/c1-9(16(19)20)11-4-7-14-13(8-11)18-15(21-14)10-2-5-12(17)6-3-10/h2-9H,1H3,(H,19,20)

> <INCHI_KEY>
ARPYQKTVRGFPIS-UHFFFAOYSA-N

> <FORMULA>
C16H12FNO3

> <MOLECULAR_WEIGHT>
285.274

> <EXACT_MASS>
285.080121413

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
29.001731060124698

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]propanoic acid

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
3.6680721600000004

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.588595193899142

> <JCHEM_PKA_STRONGEST_BASIC>
0.11816283435906105

> <JCHEM_POLAR_SURFACE_AREA>
63.33

> <JCHEM_REFRACTIVITY>
83.9232

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252341
     RDKit          3D
Flunoxaprofen
 33 35  0  0  0  0  0  0  0  0999 V2000
   -4.3593    1.4203   -0.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0621    0.1378   -0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4372    0.2835    1.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8702    1.3700    1.7167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3304   -0.7693    2.1762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6243   -0.2369   -0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3050   -1.4554   -0.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0081   -1.9126   -0.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0158   -1.0937   -0.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3028   -1.1899   -0.4190 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8661   -0.1369    0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3176    0.0498    0.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8195    1.1905    0.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1760    1.3554    1.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0837    0.3917    0.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4095    0.5905    0.8683 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5880   -0.7562    0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2099   -0.9205   -0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8762    0.6908    0.4487 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2950    0.1315    0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6128    0.5495    0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4251    1.4042   -1.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7629    1.5580   -1.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2649    2.3120   -0.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7144   -0.6520   -0.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6997   -1.6777    1.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1122   -2.0992   -1.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7667   -2.8841   -1.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1164    1.9527    1.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5816    2.2484    1.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2905   -1.5228   -0.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8552   -1.8324   -0.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8584    1.5032    0.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 11 19  2  0
 19 20  1  0
 20 21  2  0
 21  6  1  0
 20  9  1  0
 18 12  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  5 26  1  0
  7 27  1  0
  8 28  1  0
 13 29  1  0
 14 30  1  0
 17 31  1  0
 18 32  1  0
 21 33  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       6.531   2.073   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.198   1.303   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.268   4.089   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -0.268   1.597   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -2.713   2.843   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.483   1.509   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.023   1.509   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.793   2.843   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.023   4.177   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.483   4.177   0.000  0.00  0.00           C+0
HETATM   18  F   UNK     0      -7.333   2.843   0.000  0.00  0.00           F+0
HETATM   19  C   UNK     0       5.198  -0.237   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.531  -1.007   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       3.864  -1.007   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   19                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10    5                                                       
CONECT   12   10   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18   15                                                            
CONECT   19    2   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   46    0
END

COMPND    HMDB0252341
HETATM    1  C1  UNL     1      -4.359   1.420  -0.875  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.062   0.138  -0.169  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.437   0.283   1.263  1.00  0.00           C  
HETATM    4  O1  UNL     1      -4.870   1.370   1.717  1.00  0.00           O  
HETATM    5  O2  UNL     1      -4.330  -0.769   2.176  1.00  0.00           O  
HETATM    6  C4  UNL     1      -2.624  -0.237  -0.245  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.305  -1.455  -0.804  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.008  -1.913  -0.929  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.016  -1.094  -0.465  1.00  0.00           C  
HETATM   10  O3  UNL     1       1.303  -1.190  -0.419  1.00  0.00           O  
HETATM   11  C8  UNL     1       1.866  -0.137   0.124  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.318   0.050   0.317  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.819   1.190   0.898  1.00  0.00           C  
HETATM   14  C11 UNL     1       5.176   1.355   1.074  1.00  0.00           C  
HETATM   15  C12 UNL     1       6.084   0.392   0.679  1.00  0.00           C  
HETATM   16  F1  UNL     1       7.409   0.591   0.868  1.00  0.00           F  
HETATM   17  C13 UNL     1       5.588  -0.756   0.095  1.00  0.00           C  
HETATM   18  C14 UNL     1       4.210  -0.921  -0.082  1.00  0.00           C  
HETATM   19  N1  UNL     1       0.876   0.691   0.449  1.00  0.00           N  
HETATM   20  C15 UNL     1      -0.295   0.131   0.098  1.00  0.00           C  
HETATM   21  C16 UNL     1      -1.613   0.549   0.203  1.00  0.00           C  
HETATM   22  H1  UNL     1      -5.425   1.404  -1.184  1.00  0.00           H  
HETATM   23  H2  UNL     1      -3.763   1.558  -1.802  1.00  0.00           H  
HETATM   24  H3  UNL     1      -4.265   2.312  -0.199  1.00  0.00           H  
HETATM   25  H4  UNL     1      -4.714  -0.652  -0.593  1.00  0.00           H  
HETATM   26  H5  UNL     1      -4.700  -1.678   1.864  1.00  0.00           H  
HETATM   27  H6  UNL     1      -3.112  -2.099  -1.169  1.00  0.00           H  
HETATM   28  H7  UNL     1      -0.767  -2.884  -1.376  1.00  0.00           H  
HETATM   29  H8  UNL     1       3.116   1.953   1.212  1.00  0.00           H  
HETATM   30  H9  UNL     1       5.582   2.248   1.529  1.00  0.00           H  
HETATM   31  H10 UNL     1       6.290  -1.523  -0.221  1.00  0.00           H  
HETATM   32  H11 UNL     1       3.855  -1.832  -0.543  1.00  0.00           H  
HETATM   33  H12 UNL     1      -1.858   1.503   0.641  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3    6   25
CONECT    3    4    4    5
CONECT    5   26
CONECT    6    7    7   21
CONECT    7    8   27
CONECT    8    9    9   28
CONECT    9   10   20
CONECT   10   11
CONECT   11   12   19   19
CONECT   12   13   13   18
CONECT   13   14   29
CONECT   14   15   15   30
CONECT   15   16   17
CONECT   17   18   18   31
CONECT   18   32
CONECT   19   20
CONECT   20   21   21
CONECT   21   33
END

HMDB0252341
     RDKit          3D
Flunoxaprofen
 33 35  0  0  0  0  0  0  0  0999 V2000
   -4.3593    1.4203   -0.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0621    0.1378   -0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4372    0.2835    1.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8702    1.3700    1.7167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3304   -0.7693    2.1762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6243   -0.2369   -0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3050   -1.4554   -0.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0081   -1.9126   -0.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0158   -1.0937   -0.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3028   -1.1899   -0.4190 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8661   -0.1369    0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3176    0.0498    0.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8195    1.1905    0.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1760    1.3554    1.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0837    0.3917    0.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4095    0.5905    0.8683 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5880   -0.7562    0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2099   -0.9205   -0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8762    0.6908    0.4487 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2950    0.1315    0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6128    0.5495    0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4251    1.4042   -1.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7629    1.5580   -1.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2649    2.3120   -0.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7144   -0.6520   -0.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6997   -1.6777    1.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1122   -2.0992   -1.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7667   -2.8841   -1.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1164    1.9527    1.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5816    2.2484    1.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2905   -1.5228   -0.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8552   -1.8324   -0.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8584    1.5032    0.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 11 19  2  0
 19 20  1  0
 20 21  2  0
 21  6  1  0
 20  9  1  0
 18 12  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  5 26  1  0
  7 27  1  0
  8 28  1  0
 13 29  1  0
 14 30  1  0
 17 31  1  0
 18 32  1  0
 21 33  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(4-Fluorophenyl)-a-methyl-5-benzoxazoleacetate	HMDB
2-(4-Fluorophenyl)-a-methyl-5-benzoxazoleacetic acid	HMDB
2-(4-Fluorophenyl)-alpha-methyl-5-benzoxazoleacetate	HMDB
2-(4-Fluorophenyl)-α-methyl-5-benzoxazoleacetate	HMDB
2-(4-Fluorophenyl)-α-methyl-5-benzoxazoleacetic acid	HMDB

Chemical Formula

C₁₆H₁₂FNO₃

Average Molecular Weight

285.274

Monoisotopic Molecular Weight

285.080121413

IUPAC Name

2-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]propanoic acid

Traditional Name

2-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]propanoic acid

CAS Registry Number

Not Available

SMILES

CC(C(O)=O)C1=CC2=C(OC(=N2)C2=CC=C(F)C=C2)C=C1

InChI Identifier

InChI=1S/C16H12FNO3/c1-9(16(19)20)11-4-7-14-13(8-11)18-15(21-14)10-2-5-12(17)6-3-10/h2-9H,1H3,(H,19,20)

InChI Key

ARPYQKTVRGFPIS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenyl-1,3-oxazoles. These are aromatic heterocyclic compounds containing a 1,3-oxazole substituted at one or more positions by a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Oxazoles

Direct Parent

Phenyl-1,3-oxazoles

Alternative Parents

Substituents

Phenyl-1,3-oxazole
Benzoxazole
Fluorobenzene
Halobenzene
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Monocarboxylic acid or derivatives
Azacycle
Organopnictogen compound
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Carbonyl group
Organohalogen compound
Organofluoride
Organonitrogen compound
Organooxygen compound
Organic oxide
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: HMDB0252341)

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	3.14	ALOGPS
logP	3.67	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	4.59	ChemAxon
pKa (Strongest Basic)	0.12	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.33 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	83.92 m³·mol⁻¹	ChemAxon
Polarizability	29 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	171.754	30932474
DeepCCS	[M-H]-	169.396	30932474
DeepCCS	[M-2H]-	203.203	30932474
DeepCCS	[M+Na]+	178.43	30932474
AllCCS	[M+H]+	164.4	32859911
AllCCS	[M+H-H2O]+	160.9	32859911
AllCCS	[M+NH4]+	167.7	32859911
AllCCS	[M+Na]+	168.7	32859911
AllCCS	[M-H]-	167.5	32859911
AllCCS	[M+Na-2H]-	166.6	32859911
AllCCS	[M+HCOO]-	165.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Flunoxaprofen	CC(C(O)=O)C1=CC2=C(OC(=N2)C2=CC=C(F)C=C2)C=C1	3608.9	Standard polar	33892256
Flunoxaprofen	CC(C(O)=O)C1=CC2=C(OC(=N2)C2=CC=C(F)C=C2)C=C1	2428.9	Standard non polar	33892256
Flunoxaprofen	CC(C(O)=O)C1=CC2=C(OC(=N2)C2=CC=C(F)C=C2)C=C1	2384.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Flunoxaprofen GC-MS (Non-derivatized) - 70eV, Positive	splash10-00xu-0790000000-1e0e5794938a76cadbb6	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flunoxaprofen GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flunoxaprofen GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flunoxaprofen GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	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 - Flunoxaprofen 10V, Positive-QTOF	splash10-000f-0090000000-36f1b514be412f30e070	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flunoxaprofen 20V, Positive-QTOF	splash10-0006-0090000000-c519b3129609163b1199	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flunoxaprofen 40V, Positive-QTOF	splash10-022c-0970000000-61425ff4611cdf7ba7ae	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flunoxaprofen 10V, Negative-QTOF	splash10-0006-0090000000-e4eeb4df6717236067b1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flunoxaprofen 20V, Negative-QTOF	splash10-0006-0090000000-853cf3a8b13c68bc9627	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flunoxaprofen 40V, Negative-QTOF	splash10-03xr-0790000000-0dd90b9a49cddd575316	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

36517

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Flunoxaprofen

METLIN ID

Not Available

PubChem Compound

39940

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 Flunoxaprofen (HMDB0252341)

MOL for HMDB0252341 (Flunoxaprofen)

3D MOL for HMDB0252341 (Flunoxaprofen)

3D SDF for HMDB0252341 (Flunoxaprofen)

3D-SDF for HMDB0252341 (Flunoxaprofen)

PDB for HMDB0252341 (Flunoxaprofen)

3D PDB for HMDB0252341 (Flunoxaprofen)

SMILES for HMDB0252341 (Flunoxaprofen)

INCHI for HMDB0252341 (Flunoxaprofen)

Structure for HMDB0252341 (Flunoxaprofen)

3D Structure for HMDB0252341 (Flunoxaprofen)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra