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 10:17:42 UTC

Update Date

2021-09-26 23:04:58 UTC

HMDB ID

HMDB0252407

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Flurbiprofen axetil

Description

1-(acetyloxy)ethyl 2-{2-fluoro-[1,1'-biphenyl]-4-yl}propanoate, also known as FP 83 or ropion, belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. Based on a literature review very few articles have been published on 1-(acetyloxy)ethyl 2-{2-fluoro-[1,1'-biphenyl]-4-yl}propanoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Flurbiprofen axetil is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Flurbiprofen axetil 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

HMDB0252407
     RDKit          3D
Flurbiprofen axetil
 43 44  0  0  0  0  0  0  0  0999 V2000
    6.4014   -1.2691   -1.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3872   -0.1947   -1.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7393    0.3285   -2.2222 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1240    0.2645   -0.0063 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1672    1.2782    0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7629    2.4612    0.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1400    0.6645    1.0254 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8300    0.5872    0.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5032    1.0666   -0.4751 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8558   -0.0838    1.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3747   -1.4986    1.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5072   -0.0959    0.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5418    0.5239    1.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8223    0.4848    1.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0505   -0.1588   -0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3866   -0.1886   -0.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6448    0.0558   -2.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9142    0.0259   -2.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9924   -0.2583   -1.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7732   -0.5036   -0.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4968   -0.4731    0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0067   -0.7816   -0.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2385   -1.4119   -1.9586 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7349   -0.7362   -0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8200   -1.2083   -2.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9198   -2.2502   -1.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1905   -1.2086   -0.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6793    1.6389   -0.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9602    2.9592    1.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5360    2.1538    1.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1782    3.2205    0.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9257    0.4591    2.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7458   -1.8504    0.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5719   -2.1658    2.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1801   -1.4287    2.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3885    1.0293    2.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6724    0.9559    1.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8275    0.2828   -2.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0679    0.2229   -3.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9829   -0.2794   -2.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6179   -0.7257    0.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4100   -0.6788    1.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0841   -1.2134   -0.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 15 22  1  0
 22 23  1  0
 22 24  2  0
 24 12  1  0
 21 16  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  6 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 11 35  1  0
 13 36  1  0
 14 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
 20 41  1  0
 21 42  1  0
 24 43  1  0
M  END


  Mrv1572004221606102D          

 24 25  0  0  0  0            999 V2000
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    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
   -5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    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
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 F   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
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 10  9  2  0  0  0  0
 12  1  1  0  0  0  0
 13  2  1  0  0  0  0
 14  3  1  0  0  0  0
 15  7  2  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 16 11  2  0  0  0  0
 16 12  1  0  0  0  0
 17 10  1  0  0  0  0
 17 15  1  0  0  0  0
 18 11  1  0  0  0  0
 18 17  2  0  0  0  0
 19 12  1  0  0  0  0
 20 18  1  0  0  0  0
 21 13  2  0  0  0  0
 22 19  2  0  0  0  0
 23 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24 14  1  0  0  0  0
 24 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252407

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H19FO4/c1-12(19(22)24-14(3)23-13(2)21)16-9-10-17(18(20)11-16)15-7-5-4-6-8-15/h4-12,14H,1-3H3

> <INCHI_KEY>
ALIVXCSEERJYHU-UHFFFAOYSA-N

> <FORMULA>
C19H19FO4

> <MOLECULAR_WEIGHT>
330.355

> <EXACT_MASS>
330.126737255

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
34.126172468559126

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(acetyloxy)ethyl 2-{2-fluoro-[1,1'-biphenyl]-4-yl}propanoate

> <ALOGPS_LOGP>
4.36

> <JCHEM_LOGP>
4.180458962333334

> <ALOGPS_LOGS>
-5.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.832955801564646

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
87.15739999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(acetyloxy)ethyl 2-{2-fluoro-[1,1'-biphenyl]-4-yl}propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252407
     RDKit          3D
Flurbiprofen axetil
 43 44  0  0  0  0  0  0  0  0999 V2000
    6.4014   -1.2691   -1.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3872   -0.1947   -1.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7393    0.3285   -2.2222 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1240    0.2645   -0.0063 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1672    1.2782    0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7629    2.4612    0.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1400    0.6645    1.0254 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8300    0.5872    0.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5032    1.0666   -0.4751 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8558   -0.0838    1.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3747   -1.4986    1.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5072   -0.0959    0.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5418    0.5239    1.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8223    0.4848    1.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0505   -0.1588   -0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3866   -0.1886   -0.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6448    0.0558   -2.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9142    0.0259   -2.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9924   -0.2583   -1.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7732   -0.5036   -0.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4968   -0.4731    0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0067   -0.7816   -0.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2385   -1.4119   -1.9586 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7349   -0.7362   -0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8200   -1.2083   -2.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9198   -2.2502   -1.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1905   -1.2086   -0.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6793    1.6389   -0.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9602    2.9592    1.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5360    2.1538    1.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1782    3.2205    0.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9257    0.4591    2.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7458   -1.8504    0.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5719   -2.1658    2.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1801   -1.4287    2.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3885    1.0293    2.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6724    0.9559    1.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8275    0.2828   -2.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0679    0.2229   -3.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9829   -0.2794   -2.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6179   -0.7257    0.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4100   -0.6788    1.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0841   -1.2134   -0.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 15 22  1  0
 22 23  1  0
 22 24  2  0
 24 12  1  0
 21 16  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  6 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 11 35  1  0
 13 36  1  0
 14 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
 20 41  1  0
 21 42  1  0
 24 43  1  0
M  END

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.669  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.002  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   20  F   UNK     0      -5.335   0.000   0.000  0.00  0.00           F+0
HETATM   21  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   13                                                            
CONECT    3   14                                                            
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5   15                                                       
CONECT    8    6   15                                                       
CONECT    9   10   16                                                       
CONECT   10    9   17                                                       
CONECT   11   16   18                                                       
CONECT   12    1   16   19                                                  
CONECT   13    2   21   23                                                  
CONECT   14    3   23   24                                                  
CONECT   15    7    8   17                                                  
CONECT   16    9   11   12                                                  
CONECT   17   10   15   18                                                  
CONECT   18   11   17   20                                                  
CONECT   19   12   22   24                                                  
CONECT   20   18                                                            
CONECT   21   13                                                            
CONECT   22   19                                                            
CONECT   23   13   14                                                       
CONECT   24   14   19                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0252407
HETATM    1  C1  UNL     1       6.401  -1.269  -1.548  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.387  -0.195  -1.289  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.739   0.329  -2.222  1.00  0.00           O  
HETATM    4  O2  UNL     1       5.124   0.264  -0.006  1.00  0.00           O  
HETATM    5  C3  UNL     1       4.167   1.278   0.239  1.00  0.00           C  
HETATM    6  C4  UNL     1       4.763   2.461   0.976  1.00  0.00           C  
HETATM    7  O3  UNL     1       3.140   0.664   1.025  1.00  0.00           O  
HETATM    8  C5  UNL     1       1.830   0.587   0.621  1.00  0.00           C  
HETATM    9  O4  UNL     1       1.503   1.067  -0.475  1.00  0.00           O  
HETATM   10  C6  UNL     1       0.856  -0.084   1.544  1.00  0.00           C  
HETATM   11  C7  UNL     1       1.375  -1.499   1.779  1.00  0.00           C  
HETATM   12  C8  UNL     1      -0.507  -0.096   0.987  1.00  0.00           C  
HETATM   13  C9  UNL     1      -1.542   0.524   1.648  1.00  0.00           C  
HETATM   14  C10 UNL     1      -2.822   0.485   1.077  1.00  0.00           C  
HETATM   15  C11 UNL     1      -3.050  -0.159  -0.121  1.00  0.00           C  
HETATM   16  C12 UNL     1      -4.387  -0.189  -0.697  1.00  0.00           C  
HETATM   17  C13 UNL     1      -4.645   0.056  -2.031  1.00  0.00           C  
HETATM   18  C14 UNL     1      -5.914   0.026  -2.570  1.00  0.00           C  
HETATM   19  C15 UNL     1      -6.992  -0.258  -1.764  1.00  0.00           C  
HETATM   20  C16 UNL     1      -6.773  -0.504  -0.447  1.00  0.00           C  
HETATM   21  C17 UNL     1      -5.497  -0.473   0.093  1.00  0.00           C  
HETATM   22  C18 UNL     1      -2.007  -0.782  -0.782  1.00  0.00           C  
HETATM   23  F1  UNL     1      -2.239  -1.412  -1.959  1.00  0.00           F  
HETATM   24  C19 UNL     1      -0.735  -0.736  -0.204  1.00  0.00           C  
HETATM   25  H1  UNL     1       6.820  -1.208  -2.558  1.00  0.00           H  
HETATM   26  H2  UNL     1       5.920  -2.250  -1.416  1.00  0.00           H  
HETATM   27  H3  UNL     1       7.190  -1.209  -0.746  1.00  0.00           H  
HETATM   28  H4  UNL     1       3.679   1.639  -0.689  1.00  0.00           H  
HETATM   29  H5  UNL     1       3.960   2.959   1.573  1.00  0.00           H  
HETATM   30  H6  UNL     1       5.536   2.154   1.706  1.00  0.00           H  
HETATM   31  H7  UNL     1       5.178   3.220   0.296  1.00  0.00           H  
HETATM   32  H8  UNL     1       0.926   0.459   2.505  1.00  0.00           H  
HETATM   33  H9  UNL     1       1.746  -1.850   0.790  1.00  0.00           H  
HETATM   34  H10 UNL     1       0.572  -2.166   2.145  1.00  0.00           H  
HETATM   35  H11 UNL     1       2.180  -1.429   2.522  1.00  0.00           H  
HETATM   36  H12 UNL     1      -1.389   1.029   2.578  1.00  0.00           H  
HETATM   37  H13 UNL     1      -3.672   0.956   1.554  1.00  0.00           H  
HETATM   38  H14 UNL     1      -3.827   0.283  -2.698  1.00  0.00           H  
HETATM   39  H15 UNL     1      -6.068   0.223  -3.616  1.00  0.00           H  
HETATM   40  H16 UNL     1      -7.983  -0.279  -2.197  1.00  0.00           H  
HETATM   41  H17 UNL     1      -7.618  -0.726   0.181  1.00  0.00           H  
HETATM   42  H18 UNL     1      -5.410  -0.679   1.145  1.00  0.00           H  
HETATM   43  H19 UNL     1       0.084  -1.213  -0.704  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6    7   28
CONECT    6   29   30   31
CONECT    7    8
CONECT    8    9    9   10
CONECT   10   11   12   32
CONECT   11   33   34   35
CONECT   12   13   13   24
CONECT   13   14   36
CONECT   14   15   15   37
CONECT   15   16   22
CONECT   16   17   17   21
CONECT   17   18   38
CONECT   18   19   19   39
CONECT   19   20   40
CONECT   20   21   21   41
CONECT   21   42
CONECT   22   23   24   24
CONECT   24   43
END

HMDB0252407
     RDKit          3D
Flurbiprofen axetil
 43 44  0  0  0  0  0  0  0  0999 V2000
    6.4014   -1.2691   -1.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3872   -0.1947   -1.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7393    0.3285   -2.2222 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1240    0.2645   -0.0063 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1672    1.2782    0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7629    2.4612    0.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1400    0.6645    1.0254 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8300    0.5872    0.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5032    1.0666   -0.4751 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8558   -0.0838    1.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3747   -1.4986    1.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5072   -0.0959    0.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5418    0.5239    1.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8223    0.4848    1.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0505   -0.1588   -0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3866   -0.1886   -0.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6448    0.0558   -2.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9142    0.0259   -2.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9924   -0.2583   -1.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7732   -0.5036   -0.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4968   -0.4731    0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0067   -0.7816   -0.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2385   -1.4119   -1.9586 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7349   -0.7362   -0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8200   -1.2083   -2.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9198   -2.2502   -1.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1905   -1.2086   -0.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6793    1.6389   -0.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9602    2.9592    1.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5360    2.1538    1.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1782    3.2205    0.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9257    0.4591    2.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7458   -1.8504    0.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5719   -2.1658    2.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1801   -1.4287    2.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3885    1.0293    2.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6724    0.9559    1.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8275    0.2828   -2.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0679    0.2229   -3.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9829   -0.2794   -2.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6179   -0.7257    0.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4100   -0.6788    1.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0841   -1.2134   -0.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 15 22  1  0
 22 23  1  0
 22 24  2  0
 24 12  1  0
 21 16  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  6 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 11 35  1  0
 13 36  1  0
 14 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
 20 41  1  0
 21 42  1  0
 24 43  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
FP 83	Kegg
Ropion	Kegg
1-(Acetyloxy)ethyl 2-{2-fluoro-[1,1'-biphenyl]-4-yl}propanoic acid	Generator
1-Acetyloxyethyl 2-(3-fluoro-4-phenylphenyl)propanoic acid	Generator
1-Acetoxyethyl-2-(2-fluoro-4-biphenyl)propionate	MeSH
FP-83	MeSH

Chemical Formula

C₁₉H₁₉FO₄

Average Molecular Weight

330.355

Monoisotopic Molecular Weight

330.126737255

IUPAC Name

1-(acetyloxy)ethyl 2-{2-fluoro-[1,1'-biphenyl]-4-yl}propanoate

Traditional Name

1-(acetyloxy)ethyl 2-{2-fluoro-[1,1'-biphenyl]-4-yl}propanoate

CAS Registry Number

Not Available

SMILES

CC(OC(C)=O)OC(=O)C(C)C1=CC(F)=C(C=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C19H19FO4/c1-12(19(22)24-14(3)23-13(2)21)16-9-10-17(18(20)11-16)15-7-5-4-6-8-15/h4-12,14H,1-3H3

InChI Key

ALIVXCSEERJYHU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Biphenyls and derivatives

Direct Parent

Biphenyls and derivatives

Alternative Parents

Substituents

Biphenyl
P-cymene
Aromatic monoterpenoid
Monocyclic monoterpenoid
Monoterpenoid
Acylal
Fluorobenzene
Halobenzene
Aryl fluoride
Aryl halide
Dicarboxylic acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Acetal
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organofluoride
Organohalogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	4.36	ALOGPS
logP	4.18	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	87.16 m³·mol⁻¹	ChemAxon
Polarizability	34.13 Å³	ChemAxon
Number of Rings	2	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]+	179.444	30932474
DeepCCS	[M-H]-	177.086	30932474
DeepCCS	[M-2H]-	211.347	30932474
DeepCCS	[M+Na]+	186.715	30932474
AllCCS	[M+H]+	178.1	32859911
AllCCS	[M+H-H2O]+	174.9	32859911
AllCCS	[M+NH4]+	181.1	32859911
AllCCS	[M+Na]+	182.0	32859911
AllCCS	[M-H]-	180.5	32859911
AllCCS	[M+Na-2H]-	180.2	32859911
AllCCS	[M+HCOO]-	180.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Flurbiprofen axetil	CC(OC(C)=O)OC(=O)C(C)C1=CC(F)=C(C=C1)C1=CC=CC=C1	3254.4	Standard polar	33892256
Flurbiprofen axetil	CC(OC(C)=O)OC(=O)C(C)C1=CC(F)=C(C=C1)C1=CC=CC=C1	2098.4	Standard non polar	33892256
Flurbiprofen axetil	CC(OC(C)=O)OC(=O)C(C)C1=CC(F)=C(C=C1)C1=CC=CC=C1	2187.2	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 - Flurbiprofen axetil GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-4930000000-16c630c13e8b7719eb3f	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flurbiprofen axetil 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 - Flurbiprofen axetil 10V, Positive-QTOF	splash10-01tj-5091000000-ece828f429be905604ed	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flurbiprofen axetil 20V, Positive-QTOF	splash10-004i-5290000000-b39a378a417b4a923cfb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flurbiprofen axetil 40V, Positive-QTOF	splash10-002e-9760000000-15bea5afbef9bb16a26e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flurbiprofen axetil 10V, Negative-QTOF	splash10-004u-9083000000-ef5f169b63660566dcdb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flurbiprofen axetil 20V, Negative-QTOF	splash10-054x-9482000000-04fe3f4bddb494be1801	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flurbiprofen axetil 40V, Negative-QTOF	splash10-0006-9440000000-9f5e4b5163ccf7156a64	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flurbiprofen axetil 10V, Negative-QTOF	splash10-00kf-1190000000-393a603cdf654000261c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flurbiprofen axetil 20V, Negative-QTOF	splash10-05di-5950000000-b5d058183b7b449e1b80	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flurbiprofen axetil 40V, Negative-QTOF	splash10-05fr-8920000000-56421330e90d936e3cf5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flurbiprofen axetil 10V, Positive-QTOF	splash10-004i-0090000000-743b5ed04b76e474d3f6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flurbiprofen axetil 20V, Positive-QTOF	splash10-002b-0690000000-3747ca2603f7d859a67a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flurbiprofen axetil 40V, Positive-QTOF	splash10-002b-2930000000-7430dea83657878effb9	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

3278

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 Flurbiprofen axetil (HMDB0252407)

MOL for HMDB0252407 (Flurbiprofen axetil)

3D MOL for HMDB0252407 (Flurbiprofen axetil)

3D SDF for HMDB0252407 (Flurbiprofen axetil)

3D-SDF for HMDB0252407 (Flurbiprofen axetil)

PDB for HMDB0252407 (Flurbiprofen axetil)

3D PDB for HMDB0252407 (Flurbiprofen axetil)

SMILES for HMDB0252407 (Flurbiprofen axetil)

INCHI for HMDB0252407 (Flurbiprofen axetil)

Structure for HMDB0252407 (Flurbiprofen axetil)

3D Structure for HMDB0252407 (Flurbiprofen axetil)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra