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Showing metabocard for Ibufenac (HMDB0253333)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 11:44:44 UTC
Update Date2021-09-26 23:06:29 UTC
HMDB IDHMDB0253333
Secondary Accession NumbersNone
Metabolite Identification
Common NameIbufenac
Descriptionibufenac, also known as dytransin, belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. Based on a literature review a significant number of articles have been published on ibufenac. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ibufenac is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ibufenac 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 HMDB0253333 (Ibufenac)


  Mrv1572004221604192D          

 14 14  0  0  0  0            999 V2000
   -0.0000   -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
    1.4289   -0.0000    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
    1.4289    0.8250    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   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
    0.7145    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
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  7  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 10  7  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12  8  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0253333 (Ibufenac)

HMDB0253333
     RDKit          3D
Ibufenac
 30 30  0  0  0  0  0  0  0  0999 V2000
   -2.6465   -1.3888    0.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8397    0.0371    0.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2802    0.2105    0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9650    0.4714   -0.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5192    0.3431   -0.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1805    1.3821    0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5406    1.2787    0.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2146    0.1097    0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6638   -0.0177    0.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4906    0.4240   -0.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9287    0.8339   -1.6585 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8754    0.4019   -0.5833 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5003   -0.9355   -0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1454   -0.8274   -0.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6645   -1.5349    1.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4866   -1.6529    1.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7107   -2.0652    0.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6863    0.7076    1.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4857   -0.3115   -0.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9998   -0.0971    0.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4330    1.3052   -0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2218    1.5300   -0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2319   -0.1053   -1.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3100    2.3217    0.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0937    2.0980    0.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9064    0.5671    1.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9085   -1.0772    0.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4112   -0.4519   -0.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9902   -1.8700   -0.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3690   -1.6866   -1.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  8 13  1  0
 13 14  2  0
 14  5  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  6 24  1  0
  7 25  1  0
  9 26  1  0
  9 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
M  END
Download

3D SDF for HMDB0253333 (Ibufenac)


  Mrv1572004221604192D          

 14 14  0  0  0  0            999 V2000
   -0.0000   -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
    1.4289   -0.0000    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
    1.4289    0.8250    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   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
    0.7145    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
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  7  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 10  7  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12  8  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253333

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CC1=CC=C(CC(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H16O2/c1-9(2)7-10-3-5-11(6-4-10)8-12(13)14/h3-6,9H,7-8H2,1-2H3,(H,13,14)

> <INCHI_KEY>
CYWFCPPBTWOZSF-UHFFFAOYSA-N

> <FORMULA>
C12H16O2

> <MOLECULAR_WEIGHT>
192.258

> <EXACT_MASS>
192.115029755

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
21.807790273118947

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[4-(2-methylpropyl)phenyl]acetic acid

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
3.3005719209999995

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.857551247644818

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
56.15740000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ibufenac

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0253333 (Ibufenac)

HMDB0253333
     RDKit          3D
Ibufenac
 30 30  0  0  0  0  0  0  0  0999 V2000
   -2.6465   -1.3888    0.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8397    0.0371    0.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2802    0.2105    0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9650    0.4714   -0.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5192    0.3431   -0.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1805    1.3821    0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5406    1.2787    0.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2146    0.1097    0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6638   -0.0177    0.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4906    0.4240   -0.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9287    0.8339   -1.6585 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8754    0.4019   -0.5833 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5003   -0.9355   -0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1454   -0.8274   -0.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6645   -1.5349    1.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4866   -1.6529    1.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7107   -2.0652    0.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6863    0.7076    1.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4857   -0.3115   -0.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9998   -0.0971    0.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4330    1.3052   -0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2218    1.5300   -0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2319   -0.1053   -1.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3100    2.3217    0.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0937    2.0980    0.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9064    0.5671    1.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9085   -1.0772    0.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4112   -0.4519   -0.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9902   -1.8700   -0.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3690   -1.6866   -1.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  8 13  1  0
 13 14  2  0
 14  5  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  6 24  1  0
  7 25  1  0
  9 26  1  0
  9 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
M  END
Download

PDB for HMDB0253333 (Ibufenac)

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      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   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  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2    9                                                            
CONECT    3    5   10                                                       
CONECT    4    6   10                                                       
CONECT    5    3   11                                                       
CONECT    6    4   11                                                       
CONECT    7    9   10                                                       
CONECT    8   11   12                                                       
CONECT    9    1    2    7                                                  
CONECT   10    3    4    7                                                  
CONECT   11    5    6    8                                                  
CONECT   12    8   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
Download

3D PDB for HMDB0253333 (Ibufenac)

COMPND    HMDB0253333
HETATM    1  C1  UNL     1      -2.647  -1.389   0.909  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.840   0.037   0.509  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.280   0.210   0.072  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.965   0.471  -0.628  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.519   0.343  -0.329  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.181   1.382   0.241  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.541   1.279   0.529  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.215   0.110   0.240  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.664  -0.018   0.540  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.491   0.424  -0.613  1.00  0.00           C  
HETATM   11  O1  UNL     1       3.929   0.834  -1.658  1.00  0.00           O  
HETATM   12  O2  UNL     1       5.875   0.402  -0.583  1.00  0.00           O  
HETATM   13  C11 UNL     1       1.500  -0.935  -0.336  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.145  -0.827  -0.621  1.00  0.00           C  
HETATM   15  H1  UNL     1      -1.664  -1.535   1.382  1.00  0.00           H  
HETATM   16  H2  UNL     1      -3.487  -1.653   1.604  1.00  0.00           H  
HETATM   17  H3  UNL     1      -2.711  -2.065   0.044  1.00  0.00           H  
HETATM   18  H4  UNL     1      -2.686   0.708   1.373  1.00  0.00           H  
HETATM   19  H5  UNL     1      -4.486  -0.311  -0.893  1.00  0.00           H  
HETATM   20  H6  UNL     1      -5.000  -0.097   0.849  1.00  0.00           H  
HETATM   21  H7  UNL     1      -4.433   1.305  -0.149  1.00  0.00           H  
HETATM   22  H8  UNL     1      -2.222   1.530  -0.857  1.00  0.00           H  
HETATM   23  H9  UNL     1      -2.232  -0.105  -1.543  1.00  0.00           H  
HETATM   24  H10 UNL     1      -0.310   2.322   0.486  1.00  0.00           H  
HETATM   25  H11 UNL     1       2.094   2.098   0.979  1.00  0.00           H  
HETATM   26  H12 UNL     1       3.906   0.567   1.467  1.00  0.00           H  
HETATM   27  H13 UNL     1       3.908  -1.077   0.801  1.00  0.00           H  
HETATM   28  H14 UNL     1       6.411  -0.452  -0.502  1.00  0.00           H  
HETATM   29  H15 UNL     1       1.990  -1.870  -0.579  1.00  0.00           H  
HETATM   30  H16 UNL     1      -0.369  -1.687  -1.077  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    4   18
CONECT    3   19   20   21
CONECT    4    5   22   23
CONECT    5    6    6   14
CONECT    6    7   24
CONECT    7    8    8   25
CONECT    8    9   13
CONECT    9   10   26   27
CONECT   10   11   11   12
CONECT   12   28
CONECT   13   14   14   29
CONECT   14   30
END
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SMILES for HMDB0253333 (Ibufenac)

CC(C)CC1=CC=C(CC(O)=O)C=C1
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INCHI for HMDB0253333 (Ibufenac)

InChI=1S/C12H16O2/c1-9(2)7-10-3-5-11(6-4-10)8-12(13)14/h3-6,9H,7-8H2,1-2H3,(H,13,14)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(p-Isobutylphenyl)acetic acidChEBI
4-(2-Methylpropyl)benzeneacetic acidChEBI
4-Isobutylphenylacetic acidChEBI
DytransinChEBI
IbufenacoChEBI
IbufenacumChEBI
IbunacChEBI
(p-Isobutylphenyl)acetateGenerator
4-(2-Methylpropyl)benzeneacetateGenerator
4-IsobutylphenylacetateGenerator
Ibufenac sodium saltMeSH
2-[4-(2-Methylpropyl)phenyl]acetateGenerator
IbufenacMeSH
Chemical FormulaC12H16O2
Average Molecular Weight192.258
Monoisotopic Molecular Weight192.115029755
IUPAC Name2-[4-(2-methylpropyl)phenyl]acetic acid
Traditional Nameibufenac
CAS Registry NumberNot Available
SMILES
CC(C)CC1=CC=C(CC(O)=O)C=C1
InChI Identifier
InChI=1S/C12H16O2/c1-9(2)7-10-3-5-11(6-4-10)8-12(13)14/h3-6,9H,7-8H2,1-2H3,(H,13,14)
InChI KeyCYWFCPPBTWOZSF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylpropanes
Direct ParentPhenylpropanes
Alternative Parents
Substituents
  • Phenylpropane
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
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
PropertyValueSource
logP3.27ALOGPS
logP3.3ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)4.86ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity56.16 m³·mol⁻¹ChemAxon
Polarizability21.81 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+144.91330932474
DeepCCS[M-H]-142.52830932474
DeepCCS[M-2H]-178.23230932474
DeepCCS[M+Na]+153.7730932474
AllCCS[M+H]+142.832859911
AllCCS[M+H-H2O]+138.632859911
AllCCS[M+NH4]+146.632859911
AllCCS[M+Na]+147.732859911
AllCCS[M-H]-146.732859911
AllCCS[M+Na-2H]-147.432859911
AllCCS[M+HCOO]-148.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
IbufenacCC(C)CC1=CC=C(CC(O)=O)C=C12628.0Standard polar33892256
IbufenacCC(C)CC1=CC=C(CC(O)=O)C=C11587.7Standard non polar33892256
IbufenacCC(C)CC1=CC=C(CC(O)=O)C=C11591.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Ibufenac GC-MS (Non-derivatized) - 70eV, Positivesplash10-0007-4900000000-7562091de3c64715aa672021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ibufenac GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ibufenac GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ibufenac GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ibufenac 10V, Positive-QTOFsplash10-002f-0900000000-95b335dff856bffff6a72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ibufenac 20V, Positive-QTOFsplash10-0002-1900000000-de17a504e211030b23992016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ibufenac 40V, Positive-QTOFsplash10-05o1-4900000000-534cd2e32c78226f85d92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ibufenac 10V, Negative-QTOFsplash10-0007-0900000000-8e1d448299a02708e5862016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ibufenac 20V, Negative-QTOFsplash10-0007-1900000000-c282099368cf5c33819b2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ibufenac 40V, Negative-QTOFsplash10-0a4m-6900000000-9c29e5b3a8a7dccbb0102016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ibufenac 10V, Positive-QTOFsplash10-0006-1900000000-3d7252d3d971c77e81362021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ibufenac 20V, Positive-QTOFsplash10-0006-2900000000-b664f1c59cce24790c822021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ibufenac 40V, Positive-QTOFsplash10-0006-9700000000-601bbf3c7b3a5ac84b2d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ibufenac 10V, Negative-QTOFsplash10-0002-0900000000-5e2e7357dce23b32944a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ibufenac 20V, Negative-QTOFsplash10-052b-7900000000-81b41571e089680bdf452021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ibufenac 40V, Negative-QTOFsplash10-0f6x-9600000000-2a90893fdce24be116712021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID14516
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15250
PDB IDNot Available
ChEBI ID76158
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 ]