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Showing metabocard for Alclofenac (HMDB0248119)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 01:17:18 UTC
Update Date2021-09-26 22:58:13 UTC
HMDB IDHMDB0248119
Secondary Accession NumbersNone
Metabolite Identification
Common NameAlclofenac
DescriptionAlclofenac, also known as mervan, belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. Based on a literature review a significant number of articles have been published on Alclofenac. This compound has been identified in human blood as reported by (PMID: 31557052 ). Alclofenac is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Alclofenac 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 HMDB0248119 (Alclofenac)


  Mrv1572004221603002D          

 15 15  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    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
    0.7145   -1.2375    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
    0.0000    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
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Cl  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
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10  4  1  0  0  0  0
 10  9  2  0  0  0  0
 11  7  1  0  0  0  0
 12  9  1  0  0  0  0
 13 11  2  0  0  0  0
 14 11  1  0  0  0  0
 15  5  1  0  0  0  0
 15 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0248119 (Alclofenac)

HMDB0248119
     RDKit          3D
Alclofenac
 26 26  0  0  0  0  0  0  0  0999 V2000
    5.1665   -0.3905   -0.9022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3914   -0.1934    0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9670   -0.6331    0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0955    0.4419    0.2824 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7243    0.3600    0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1477   -0.8797    0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2265   -0.9853    0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0042    0.1342    0.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4893   -0.0382    0.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0197    0.1132   -1.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2383    0.3539   -2.0249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3678   -0.0053   -1.3087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4431    1.3726    0.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0831    1.4575    0.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6548    3.0245    0.7050 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2104   -0.0639   -0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8178   -0.8654   -1.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7703    0.2819    1.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8533   -1.3252    0.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7465   -1.2488   -0.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7805   -1.7721   -0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6883   -1.9633   -0.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8967    0.8156    0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7853   -0.9983    0.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0078    0.7691   -1.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0758    2.2382    0.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  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 15  1  0
 14  5  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  6 21  1  0
  7 22  1  0
  9 23  1  0
  9 24  1  0
 12 25  1  0
 13 26  1  0
M  END
Download

3D SDF for HMDB0248119 (Alclofenac)


  Mrv1572004221603002D          

 15 15  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    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
    0.7145   -1.2375    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
    0.0000    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
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Cl  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
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10  4  1  0  0  0  0
 10  9  2  0  0  0  0
 11  7  1  0  0  0  0
 12  9  1  0  0  0  0
 13 11  2  0  0  0  0
 14 11  1  0  0  0  0
 15  5  1  0  0  0  0
 15 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248119

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CC1=CC(Cl)=C(OCC=C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H11ClO3/c1-2-5-15-10-4-3-8(6-9(10)12)7-11(13)14/h2-4,6H,1,5,7H2,(H,13,14)

> <INCHI_KEY>
ARHWPKZXBHOEEE-UHFFFAOYSA-N

> <FORMULA>
C11H11ClO3

> <MOLECULAR_WEIGHT>
226.66

> <EXACT_MASS>
226.0396719

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
22.284825813457417

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[3-chloro-4-(prop-2-en-1-yloxy)phenyl]acetic acid

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
2.788617339333333

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.705692735266783

> <JCHEM_PKA_STRONGEST_BASIC>
-4.913613057291896

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
57.79630000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mervan

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0248119 (Alclofenac)

HMDB0248119
     RDKit          3D
Alclofenac
 26 26  0  0  0  0  0  0  0  0999 V2000
    5.1665   -0.3905   -0.9022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3914   -0.1934    0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9670   -0.6331    0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0955    0.4419    0.2824 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7243    0.3600    0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1477   -0.8797    0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2265   -0.9853    0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0042    0.1342    0.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4893   -0.0382    0.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0197    0.1132   -1.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2383    0.3539   -2.0249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3678   -0.0053   -1.3087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4431    1.3726    0.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0831    1.4575    0.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6548    3.0245    0.7050 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2104   -0.0639   -0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8178   -0.8654   -1.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7703    0.2819    1.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8533   -1.3252    0.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7465   -1.2488   -0.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7805   -1.7721   -0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6883   -1.9633   -0.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8967    0.8156    0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7853   -0.9983    0.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0078    0.7691   -1.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0758    2.2382    0.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  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 15  1  0
 14  5  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  6 21  1  0
  7 22  1  0
  9 23  1  0
  9 24  1  0
 12 25  1  0
 13 26  1  0
M  END
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PDB for HMDB0248119 (Alclofenac)

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      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.000   6.160   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       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -0.000   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  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   12 Cl   UNK     0      -1.334   2.310   0.000  0.00  0.00          Cl+0
HETATM   13  O   UNK     0      -0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    5                                                       
CONECT    3    4    8                                                       
CONECT    4    3   10                                                       
CONECT    5    2   15                                                       
CONECT    6    8    9                                                       
CONECT    7    8   11                                                       
CONECT    8    3    6    7                                                  
CONECT    9    6   10   12                                                  
CONECT   10    4    9   15                                                  
CONECT   11    7   13   14                                                  
CONECT   12    9                                                            
CONECT   13   11                                                            
CONECT   14   11                                                            
CONECT   15    5   10                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END
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3D PDB for HMDB0248119 (Alclofenac)

COMPND    HMDB0248119
HETATM    1  C1  UNL     1       5.167  -0.391  -0.902  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.391  -0.193   0.146  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.967  -0.633   0.102  1.00  0.00           C  
HETATM    4  O1  UNL     1       2.096   0.442   0.282  1.00  0.00           O  
HETATM    5  C4  UNL     1       0.724   0.360   0.293  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.148  -0.880   0.112  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.227  -0.985   0.119  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.004   0.134   0.305  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.489  -0.038   0.303  1.00  0.00           C  
HETATM   10  C9  UNL     1      -4.020   0.113  -1.063  1.00  0.00           C  
HETATM   11  O2  UNL     1      -3.238   0.354  -2.025  1.00  0.00           O  
HETATM   12  O3  UNL     1      -5.368  -0.005  -1.309  1.00  0.00           O  
HETATM   13  C10 UNL     1      -1.443   1.373   0.486  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.083   1.457   0.476  1.00  0.00           C  
HETATM   15 CL1  UNL     1       0.655   3.024   0.705  1.00  0.00          CL  
HETATM   16  H1  UNL     1       6.210  -0.064  -0.860  1.00  0.00           H  
HETATM   17  H2  UNL     1       4.818  -0.865  -1.814  1.00  0.00           H  
HETATM   18  H3  UNL     1       4.770   0.282   1.037  1.00  0.00           H  
HETATM   19  H4  UNL     1       2.853  -1.325   0.988  1.00  0.00           H  
HETATM   20  H5  UNL     1       2.747  -1.249  -0.779  1.00  0.00           H  
HETATM   21  H6  UNL     1       0.780  -1.772  -0.036  1.00  0.00           H  
HETATM   22  H7  UNL     1      -1.688  -1.963  -0.024  1.00  0.00           H  
HETATM   23  H8  UNL     1      -3.897   0.816   0.902  1.00  0.00           H  
HETATM   24  H9  UNL     1      -3.785  -0.998   0.775  1.00  0.00           H  
HETATM   25  H10 UNL     1      -6.008   0.769  -1.077  1.00  0.00           H  
HETATM   26  H11 UNL     1      -2.076   2.238   0.630  1.00  0.00           H  
CONECT    1    2    2   16   17
CONECT    2    3   18
CONECT    3    4   19   20
CONECT    4    5
CONECT    5    6    6   14
CONECT    6    7   21
CONECT    7    8    8   22
CONECT    8    9   13
CONECT    9   10   23   24
CONECT   10   11   11   12
CONECT   12   25
CONECT   13   14   14   26
CONECT   14   15
END
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SMILES for HMDB0248119 (Alclofenac)

OC(=O)CC1=CC(Cl)=C(OCC=C)C=C1
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INCHI for HMDB0248119 (Alclofenac)

InChI=1S/C11H11ClO3/c1-2-5-15-10-4-3-8(6-9(10)12)7-11(13)14/h2-4,6H,1,5,7H2,(H,13,14)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(4-Allyloxy-3-chlorphenyl)essigsaeureChEBI
3-Chloro-4-(2-propenyloxy)benzeneacetic acidChEBI
[4-(Allyloxy)-3-chlorophenyl]acetic acidChEBI
AlclofenacoChEBI
AlclofenacumChEBI
MervanKegg
3-Chloro-4-(2-propenyloxy)benzeneacetateGenerator
[4-(Allyloxy)-3-chlorophenyl]acetateGenerator
2-(3-chloro-4-Prop-2-enoxyphenyl)acetateGenerator
AlclofenacMeSH
4-Allyloxy-3-chlorophenylacetic acidMeSH
PrinalginMeSH
Chemical FormulaC11H11ClO3
Average Molecular Weight226.66
Monoisotopic Molecular Weight226.0396719
IUPAC Name2-[3-chloro-4-(prop-2-en-1-yloxy)phenyl]acetic acid
Traditional Namemervan
CAS Registry NumberNot Available
SMILES
OC(=O)CC1=CC(Cl)=C(OCC=C)C=C1
InChI Identifier
InChI=1S/C11H11ClO3/c1-2-5-15-10-4-3-8(6-9(10)12)7-11(13)14/h2-4,6H,1,5,7H2,(H,13,14)
InChI KeyARHWPKZXBHOEEE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol ethers
Sub ClassNot Available
Direct ParentPhenol ethers
Alternative Parents
Substituents
  • Phenoxy compound
  • Phenol ether
  • Alkyl aryl ether
  • Chlorobenzene
  • Halobenzene
  • Aryl chloride
  • Monocyclic benzene moiety
  • Aryl halide
  • Monocarboxylic acid or derivatives
  • Ether
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organooxygen compound
  • Organochloride
  • Organohalogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
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
logP3.01ALOGPS
logP2.79ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)3.71ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity57.8 m³·mol⁻¹ChemAxon
Polarizability22.28 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+148.98930932474
DeepCCS[M-H]-146.59330932474
DeepCCS[M-2H]-180.57830932474
DeepCCS[M+Na]+155.27330932474
AllCCS[M+H]+147.432859911
AllCCS[M+H-H2O]+143.532859911
AllCCS[M+NH4]+150.932859911
AllCCS[M+Na]+152.032859911
AllCCS[M-H]-147.132859911
AllCCS[M+Na-2H]-147.532859911
AllCCS[M+HCOO]-148.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
AlclofenacOC(=O)CC1=CC(Cl)=C(OCC=C)C=C12905.8Standard polar33892256
AlclofenacOC(=O)CC1=CC(Cl)=C(OCC=C)C=C11779.8Standard non polar33892256
AlclofenacOC(=O)CC1=CC(Cl)=C(OCC=C)C=C11833.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Alclofenac GC-MS (Non-derivatized) - 70eV, Positivesplash10-000x-3900000000-89e476bd8ea6771d31172021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Alclofenac GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Alclofenac GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Alclofenac GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alclofenac 10V, Positive-QTOFsplash10-056r-1490000000-62d423201c48b0ab3f0c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alclofenac 20V, Positive-QTOFsplash10-000x-6920000000-d621806f558c20b8dac42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alclofenac 40V, Positive-QTOFsplash10-0006-8900000000-4ed5668a01c4fdf83d022016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alclofenac 10V, Negative-QTOFsplash10-0059-0980000000-84b30f730f1bfc9c3f502016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alclofenac 20V, Negative-QTOFsplash10-000i-0910000000-5b432bf0ca68e3345eaf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alclofenac 40V, Negative-QTOFsplash10-000l-1900000000-5c9da83078298c4df0432016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alclofenac 10V, Positive-QTOFsplash10-016r-0980000000-a95c0cca5ea95ae265382021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alclofenac 20V, Positive-QTOFsplash10-014i-0910000000-0b7af4377e8b21bf6a862021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alclofenac 40V, Positive-QTOFsplash10-0006-0900000000-9826ae8172435b58302f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alclofenac 10V, Negative-QTOFsplash10-004r-0980000000-e6076bbd37f447991c022021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alclofenac 20V, Negative-QTOFsplash10-014i-0900000000-2e5dbee834a5dce215502021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alclofenac 40V, Negative-QTOFsplash10-0019-6900000000-23587c5de6d9fb07a44c2021-10-12Wishart 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 IDDB13167
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID28714
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAlclofenac
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID31183
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 ]