Hmdb loader

Showing metabocard for Triflusal (HMDB0259212)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 21:42:09 UTC
Update Date2021-09-26 23:16:37 UTC
HMDB IDHMDB0259212
Secondary Accession NumbersNone
Metabolite Identification
Common NameTriflusal
DescriptionTriflusal belongs to the class of organic compounds known as acylsalicylic acids. These are o-acylated derivatives of salicylic acid. Based on a literature review a significant number of articles have been published on Triflusal. This compound has been identified in human blood as reported by (PMID: 31557052 ). Triflusal is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Triflusal 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0259212 (Triflusal)


  Mrv1572004221604412D          

 17 17  0  0  0  0            999 V2000
   -1.4289   -0.0000    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   -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
    0.7145   -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
    0.0000    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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    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
    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
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13 10  1  0  0  0  0
 14  5  2  0  0  0  0
 15  9  2  0  0  0  0
 16  9  1  0  0  0  0
 17  5  1  0  0  0  0
 17  8  1  0  0  0  0
M  END
Download

3D MOL for HMDB0259212 (Triflusal)

HMDB0259212
     RDKit          3D
Triflusal
 24 24  0  0  0  0  0  0  0  0999 V2000
    3.4243    1.6869    0.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0437    1.0640    0.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5171    0.9992    2.0551 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4002    0.5934   -0.1531 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1494    0.0384   -0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9761    0.8787   -0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2215    0.3108   -0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4097    1.1614    0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2596    0.6503    1.0806 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0701    2.4585    0.4279 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0672    1.2259   -1.1100 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3897   -1.0301   -0.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2925   -1.8416   -0.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0070   -1.2848   -0.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1505   -2.1341   -0.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8523   -3.3677   -1.0780 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4748   -1.8620   -0.7240 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6538    2.1238    1.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3408    2.5286    0.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1008    0.8795    0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7913    1.8782    0.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3775   -1.4780   -0.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4243   -2.8899   -0.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1646   -2.5893   -0.8939 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  7 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14  5  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  6 21  1  0
 12 22  1  0
 13 23  1  0
 17 24  1  0
M  END
Download

3D SDF for HMDB0259212 (Triflusal)


  Mrv1572004221604412D          

 17 17  0  0  0  0            999 V2000
   -1.4289   -0.0000    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   -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
    0.7145   -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
    0.0000    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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    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
    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
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13 10  1  0  0  0  0
 14  5  2  0  0  0  0
 15  9  2  0  0  0  0
 16  9  1  0  0  0  0
 17  5  1  0  0  0  0
 17  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259212

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC1=C(C=CC(=C1)C(F)(F)F)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H7F3O4/c1-5(14)17-8-4-6(10(11,12)13)2-3-7(8)9(15)16/h2-4H,1H3,(H,15,16)

> <INCHI_KEY>
RMWVZGDJPAKBDE-UHFFFAOYSA-N

> <FORMULA>
C10H7F3O4

> <MOLECULAR_WEIGHT>
248.157

> <EXACT_MASS>
248.029643194

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
19.320605911759145

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(acetyloxy)-4-(trifluoromethyl)benzoic acid

> <ALOGPS_LOGP>
2.40

> <JCHEM_LOGP>
2.1159381799999997

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3857319121006535

> <JCHEM_PKA_STRONGEST_BASIC>
-7.144951074329635

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
50.420300000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triflusal

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0259212 (Triflusal)

HMDB0259212
     RDKit          3D
Triflusal
 24 24  0  0  0  0  0  0  0  0999 V2000
    3.4243    1.6869    0.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0437    1.0640    0.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5171    0.9992    2.0551 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4002    0.5934   -0.1531 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1494    0.0384   -0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9761    0.8787   -0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2215    0.3108   -0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4097    1.1614    0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2596    0.6503    1.0806 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0701    2.4585    0.4279 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0672    1.2259   -1.1100 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3897   -1.0301   -0.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2925   -1.8416   -0.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0070   -1.2848   -0.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1505   -2.1341   -0.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8523   -3.3677   -1.0780 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4748   -1.8620   -0.7240 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6538    2.1238    1.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3408    2.5286    0.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1008    0.8795    0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7913    1.8782    0.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3775   -1.4780   -0.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4243   -2.8899   -0.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1646   -2.5893   -0.8939 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  7 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14  5  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  6 21  1  0
 12 22  1  0
 13 23  1  0
 17 24  1  0
M  END
Download

PDB for HMDB0259212 (Triflusal)

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  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   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       1.334  -0.770   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       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   3.850   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  F   UNK     0       1.334  -3.850   0.000  0.00  0.00           F+0
HETATM   12  F   UNK     0      -0.206  -2.310   0.000  0.00  0.00           F+0
HETATM   13  F   UNK     0       2.874  -2.310   0.000  0.00  0.00           F+0
HETATM   14  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -0.000   4.620   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    3    6                                                       
CONECT    3    2    7                                                       
CONECT    4    6    8                                                       
CONECT    5    1   14   17                                                  
CONECT    6    2    4   10                                                  
CONECT    7    3    8    9                                                  
CONECT    8    4    7   17                                                  
CONECT    9    7   15   16                                                  
CONECT   10    6   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10                                                            
CONECT   14    5                                                            
CONECT   15    9                                                            
CONECT   16    9                                                            
CONECT   17    5    8                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END
Download

3D PDB for HMDB0259212 (Triflusal)

COMPND    HMDB0259212
HETATM    1  C1  UNL     1       3.424   1.687   0.807  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.044   1.064   0.908  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.517   0.999   2.055  1.00  0.00           O  
HETATM    4  O2  UNL     1       1.400   0.593  -0.153  1.00  0.00           O  
HETATM    5  C3  UNL     1       0.149   0.038  -0.235  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.976   0.879  -0.007  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.221   0.311  -0.093  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.410   1.161   0.131  1.00  0.00           C  
HETATM    9  F1  UNL     1      -4.260   0.650   1.081  1.00  0.00           F  
HETATM   10  F2  UNL     1      -3.070   2.459   0.428  1.00  0.00           F  
HETATM   11  F3  UNL     1      -4.067   1.226  -1.110  1.00  0.00           F  
HETATM   12  C7  UNL     1      -2.390  -1.030  -0.386  1.00  0.00           C  
HETATM   13  C8  UNL     1      -1.293  -1.842  -0.613  1.00  0.00           C  
HETATM   14  C9  UNL     1       0.007  -1.285  -0.534  1.00  0.00           C  
HETATM   15  C10 UNL     1       1.151  -2.134  -0.770  1.00  0.00           C  
HETATM   16  O3  UNL     1       0.852  -3.368  -1.078  1.00  0.00           O  
HETATM   17  O4  UNL     1       2.475  -1.862  -0.724  1.00  0.00           O  
HETATM   18  H1  UNL     1       3.654   2.124   1.764  1.00  0.00           H  
HETATM   19  H2  UNL     1       3.341   2.529   0.040  1.00  0.00           H  
HETATM   20  H3  UNL     1       4.101   0.879   0.465  1.00  0.00           H  
HETATM   21  H4  UNL     1      -0.791   1.878   0.221  1.00  0.00           H  
HETATM   22  H5  UNL     1      -3.377  -1.478  -0.439  1.00  0.00           H  
HETATM   23  H6  UNL     1      -1.424  -2.890  -0.865  1.00  0.00           H  
HETATM   24  H7  UNL     1       3.165  -2.589  -0.894  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6    6   14
CONECT    6    7   21
CONECT    7    8   12   12
CONECT    8    9   10   11
CONECT   12   13   22
CONECT   13   14   14   23
CONECT   14   15
CONECT   15   16   16   17
CONECT   17   24
END
Download

SMILES for HMDB0259212 (Triflusal)

CC(=O)OC1=C(C=CC(=C1)C(F)(F)F)C(O)=O
Download

INCHI for HMDB0259212 (Triflusal)

InChI=1S/C10H7F3O4/c1-5(14)17-8-4-6(10(11,12)13)2-3-7(8)9(15)16/h2-4H,1H3,(H,15,16)
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Acetoxy-4-trifluoromethylbenzoic acidMeSH
DisgrenMeSH
TriflusalMeSH
Chemical FormulaC10H7F3O4
Average Molecular Weight248.157
Monoisotopic Molecular Weight248.029643194
IUPAC Name2-(acetyloxy)-4-(trifluoromethyl)benzoic acid
Traditional Nametriflusal
CAS Registry NumberNot Available
SMILES
CC(=O)OC1=C(C=CC(=C1)C(F)(F)F)C(O)=O
InChI Identifier
InChI=1S/C10H7F3O4/c1-5(14)17-8-4-6(10(11,12)13)2-3-7(8)9(15)16/h2-4H,1H3,(H,15,16)
InChI KeyRMWVZGDJPAKBDE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acylsalicylic acids. These are o-acylated derivatives of salicylic acid.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentAcylsalicylic acids
Alternative Parents
Substituents
  • Acylsalicylic acid
  • Trifluoromethylbenzene
  • Phenol ester
  • Benzoic acid
  • Phenoxy compound
  • Benzoyl
  • Dicarboxylic acid or derivatives
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Carboxylic acid
  • Alkyl fluoride
  • Organohalogen compound
  • Organofluoride
  • Organooxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organic oxygen compound
  • Alkyl halide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.4ALOGPS
logP2.12ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)3.39ChemAxon
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area63.6 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity50.42 m³·mol⁻¹ChemAxon
Polarizability19.32 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]+148.51830932474
DeepCCS[M-H]-146.12330932474
DeepCCS[M-2H]-179.3330932474
DeepCCS[M+Na]+154.43130932474
AllCCS[M+H]+150.832859911
AllCCS[M+H-H2O]+147.132859911
AllCCS[M+NH4]+154.432859911
AllCCS[M+Na]+155.432859911
AllCCS[M-H]-145.032859911
AllCCS[M+Na-2H]-145.032859911
AllCCS[M+HCOO]-145.032859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.6.29 minutes32390414
Predicted by Siyang on May 30, 202213.1224 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.2 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1969.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid424.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid150.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid271.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid212.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid586.1 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid611.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)104.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1073.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid444.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1327.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid381.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid420.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate409.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA209.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water54.5 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
TriflusalCC(=O)OC1=C(C=CC(=C1)C(F)(F)F)C(O)=O1917.5Standard polar33892256
TriflusalCC(=O)OC1=C(C=CC(=C1)C(F)(F)F)C(O)=O1420.0Standard non polar33892256
TriflusalCC(=O)OC1=C(C=CC(=C1)C(F)(F)F)C(O)=O1500.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Triflusal GC-MS (Non-derivatized) - 70eV, Positivesplash10-052o-8970000000-c76f67f4ccc2a99775e72021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Triflusal GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Triflusal GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Triflusal GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Triflusal 10V, Positive-QTOFsplash10-0002-0090000000-7378ac5281b8aa6ebe722016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Triflusal 20V, Positive-QTOFsplash10-0a4j-0290000000-339c728ff588f9b945992016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Triflusal 40V, Positive-QTOFsplash10-000i-1910000000-f3e3a8e1a18722c5d2f22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Triflusal 10V, Negative-QTOFsplash10-0k92-0090000000-123342aa6c1099a76b032016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Triflusal 20V, Negative-QTOFsplash10-0udi-0290000000-b8edadc3d4fb65af5a412016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Triflusal 40V, Negative-QTOFsplash10-03di-2910000000-62c12f9cb6626a62f40b2016-08-03Wishart 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 IDDB08814
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID9086
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkTriflusal
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]