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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:34:02 UTC

Update Date

2021-09-26 22:54:00 UTC

HMDB ID

HMDB0245502

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2,5-Dimethylcelecoxib

Description

2,5-Dimethylcelecoxib belongs to the class of organic compounds known as phenylpyrazoles. Phenylpyrazoles are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group. Based on a literature review a significant number of articles have been published on 2,5-Dimethylcelecoxib. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,5-dimethylcelecoxib is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,5-Dimethylcelecoxib 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


  Mrv1652309112100342D          

 27 29  0  0  0  0            999 V2000
   -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
    0.0000   -0.0000    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
    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -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
    1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353   -1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3068   -0.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6937   -0.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091   -0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0915   -0.7027    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8761   -0.4477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8365    0.0820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3464   -1.4873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0968   -3.8419    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9445   -3.6594    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2793   -2.6896    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 11 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END

HMDB0245502
     RDKit          3D
2,5-Dimethylcelecoxib
 43 45  0  0  0  0  0  0  0  0999 V2000
   -1.8779   -3.8221   -0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2012   -2.4542    0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2689   -2.2994    1.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6090   -1.0370    1.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    0.0650    1.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2560    1.4128    1.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8168   -0.0790    0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2439    1.1303   -0.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9914    2.2857   -0.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0988    3.2247   -1.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4813    4.5893   -1.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6930    4.5103   -2.2802 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562    5.0024   -2.5807 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5857    5.4101   -0.5616 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1093    2.6782   -1.1288 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157    1.3873   -0.6413 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2404    0.7019   -0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7976   -0.1697   -1.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0609   -0.7411   -1.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7696   -0.4067    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3748   -1.0959    0.2529 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.2471   -2.6992    0.8607 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0300   -1.0654   -1.0994 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1366   -0.2221    1.2547 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2363    0.4799    0.9142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9997    1.0249    0.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4938   -1.3457   -0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8121   -3.8996   -0.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5062   -3.9951   -1.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0802   -4.5593    0.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8504   -3.1569    1.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4445   -0.9375    2.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4362    1.1856    2.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2357    1.7686    1.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4338    2.1219    1.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0569    2.3880   -0.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2666   -0.4676   -2.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4726   -1.4470   -1.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3995   -3.1794    0.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1097   -3.2930    0.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7624    0.7619    1.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5518    1.7334    1.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6635   -1.4892   -0.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 10 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 21 24  2  0
 20 25  1  0
 25 26  2  0
  7 27  2  0
 27  2  1  0
 16  8  1  0
 26 17  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  4 32  1  0
  6 33  1  0
  6 34  1  0
  6 35  1  0
  9 36  1  0
 18 37  1  0
 19 38  1  0
 22 39  1  0
 22 40  1  0
 25 41  1  0
 26 42  1  0
 27 43  1  0
M  END


  Mrv1652309112100342D          

 27 29  0  0  0  0            999 V2000
   -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
    0.0000   -0.0000    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
    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -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
    1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353   -1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3068   -0.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6937   -0.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091   -0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0915   -0.7027    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8761   -0.4477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8365    0.0820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3464   -1.4873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0968   -3.8419    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9445   -3.6594    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2793   -2.6896    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 11 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245502

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC(C2=CC(=NN2C2=CC=C(C=C2)S(N)(=O)=O)C(F)(F)F)=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H16F3N3O2S/c1-11-3-4-12(2)15(9-11)16-10-17(18(19,20)21)23-24(16)13-5-7-14(8-6-13)27(22,25)26/h3-10H,1-2H3,(H2,22,25,26)

> <INCHI_KEY>
NTFOSUUWGCDXEF-UHFFFAOYSA-N

> <FORMULA>
C18H16F3N3O2S

> <MOLECULAR_WEIGHT>
395.4

> <EXACT_MASS>
395.09153243

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
36.80254451292687

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[5-(2,5-dimethylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzene-1-sulfonamide

> <ALOGPS_LOGP>
4.18

> <JCHEM_LOGP>
4.522863163666668

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.701062996174757

> <JCHEM_PKA_STRONGEST_BASIC>
0.062159963791310946

> <JCHEM_POLAR_SURFACE_AREA>
77.98

> <JCHEM_REFRACTIVITY>
97.2754

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[5-(2,5-dimethylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0245502
     RDKit          3D
2,5-Dimethylcelecoxib
 43 45  0  0  0  0  0  0  0  0999 V2000
   -1.8779   -3.8221   -0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2012   -2.4542    0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2689   -2.2994    1.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6090   -1.0370    1.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    0.0650    1.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2560    1.4128    1.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8168   -0.0790    0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2439    1.1303   -0.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9914    2.2857   -0.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0988    3.2247   -1.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4813    4.5893   -1.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6930    4.5103   -2.2802 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562    5.0024   -2.5807 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5857    5.4101   -0.5616 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1093    2.6782   -1.1288 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157    1.3873   -0.6413 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2404    0.7019   -0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7976   -0.1697   -1.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0609   -0.7411   -1.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7696   -0.4067    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3748   -1.0959    0.2529 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.2471   -2.6992    0.8607 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0300   -1.0654   -1.0994 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1366   -0.2221    1.2547 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2363    0.4799    0.9142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9997    1.0249    0.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4938   -1.3457   -0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8121   -3.8996   -0.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5062   -3.9951   -1.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0802   -4.5593    0.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8504   -3.1569    1.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4445   -0.9375    2.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4362    1.1856    2.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2357    1.7686    1.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4338    2.1219    1.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0569    2.3880   -0.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2666   -0.4676   -2.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4726   -1.4470   -1.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3995   -3.1794    0.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1097   -3.2930    0.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7624    0.7619    1.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5518    1.7334    1.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6635   -1.4892   -0.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 10 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 21 24  2  0
 20 25  1  0
 25 26  2  0
  7 27  2  0
 27  2  1  0
 16  8  1  0
 26 17  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  4 32  1  0
  6 33  1  0
  6 34  1  0
  6 35  1  0
  9 36  1  0
 18 37  1  0
 19 38  1  0
 22 39  1  0
 22 40  1  0
 25 41  1  0
 26 42  1  0
 27 43  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   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       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.580  -3.215   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.104  -4.680   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       0.564  -4.680   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       0.088  -3.215   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -1.377  -2.739   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.521  -3.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.986  -3.294   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.306  -1.788   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.162  -0.757   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.697  -1.233   0.000  0.00  0.00           C+0
HETATM   20  S   UNK     0      -5.771  -1.312   0.000  0.00  0.00           S+0
HETATM   21  O   UNK     0      -7.235  -0.836   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -5.295   0.153   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0      -6.247  -2.776   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       3.009  -5.926   0.000  0.00  0.00           C+0
HETATM   25  F   UNK     0       3.914  -7.172   0.000  0.00  0.00           F+0
HETATM   26  F   UNK     0       1.763  -6.831   0.000  0.00  0.00           F+0
HETATM   27  F   UNK     0       4.255  -5.021   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5                                                            
CONECT    9    4   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   24                                                  
CONECT   12   11   13                                                       
CONECT   13   12    9   14                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   17   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20                                                            
CONECT   24   11   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0245502
HETATM    1  C1  UNL     1      -1.878  -3.822  -0.313  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.201  -2.454   0.202  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.269  -2.299   1.066  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.609  -1.037   1.506  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.888   0.065   1.086  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.256   1.413   1.664  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.817  -0.079   0.216  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.244   1.130  -0.368  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.991   2.286  -0.679  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.099   3.225  -1.154  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.481   4.589  -1.621  1.00  0.00           C  
HETATM   12  F1  UNL     1      -2.693   4.510  -2.280  1.00  0.00           F  
HETATM   13  F2  UNL     1      -0.556   5.002  -2.581  1.00  0.00           F  
HETATM   14  F3  UNL     1      -1.586   5.410  -0.562  1.00  0.00           F  
HETATM   15  N1  UNL     1       0.109   2.678  -1.129  1.00  0.00           N  
HETATM   16  N2  UNL     1       0.016   1.387  -0.641  1.00  0.00           N  
HETATM   17  C12 UNL     1       1.240   0.702  -0.465  1.00  0.00           C  
HETATM   18  C13 UNL     1       1.798  -0.170  -1.322  1.00  0.00           C  
HETATM   19  C14 UNL     1       3.061  -0.741  -1.110  1.00  0.00           C  
HETATM   20  C15 UNL     1       3.770  -0.407   0.013  1.00  0.00           C  
HETATM   21  S1  UNL     1       5.375  -1.096   0.253  1.00  0.00           S  
HETATM   22  N3  UNL     1       5.247  -2.699   0.861  1.00  0.00           N  
HETATM   23  O1  UNL     1       6.030  -1.065  -1.099  1.00  0.00           O  
HETATM   24  O2  UNL     1       6.137  -0.222   1.255  1.00  0.00           O  
HETATM   25  C16 UNL     1       3.236   0.480   0.914  1.00  0.00           C  
HETATM   26  C17 UNL     1       2.000   1.025   0.687  1.00  0.00           C  
HETATM   27  C18 UNL     1      -1.494  -1.346  -0.207  1.00  0.00           C  
HETATM   28  H1  UNL     1      -0.812  -3.900  -0.597  1.00  0.00           H  
HETATM   29  H2  UNL     1      -2.506  -3.995  -1.222  1.00  0.00           H  
HETATM   30  H3  UNL     1      -2.080  -4.559   0.497  1.00  0.00           H  
HETATM   31  H4  UNL     1      -3.850  -3.157   1.415  1.00  0.00           H  
HETATM   32  H5  UNL     1      -4.445  -0.938   2.188  1.00  0.00           H  
HETATM   33  H6  UNL     1      -3.436   1.186   2.778  1.00  0.00           H  
HETATM   34  H7  UNL     1      -4.236   1.769   1.307  1.00  0.00           H  
HETATM   35  H8  UNL     1      -2.434   2.122   1.656  1.00  0.00           H  
HETATM   36  H9  UNL     1      -3.057   2.388  -0.572  1.00  0.00           H  
HETATM   37  H10 UNL     1       1.267  -0.468  -2.213  1.00  0.00           H  
HETATM   38  H11 UNL     1       3.473  -1.447  -1.816  1.00  0.00           H  
HETATM   39  H12 UNL     1       4.399  -3.179   0.526  1.00  0.00           H  
HETATM   40  H13 UNL     1       6.110  -3.293   0.666  1.00  0.00           H  
HETATM   41  H14 UNL     1       3.762   0.762   1.795  1.00  0.00           H  
HETATM   42  H15 UNL     1       1.552   1.733   1.369  1.00  0.00           H  
HETATM   43  H16 UNL     1      -0.663  -1.489  -0.886  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3    3   27
CONECT    3    4   31
CONECT    4    5    5   32
CONECT    5    6    7
CONECT    6   33   34   35
CONECT    7    8   27   27
CONECT    8    9    9   16
CONECT    9   10   36
CONECT   10   11   15   15
CONECT   11   12   13   14
CONECT   15   16
CONECT   16   17
CONECT   17   18   18   26
CONECT   18   19   37
CONECT   19   20   20   38
CONECT   20   21   25
CONECT   21   22   23   23   24
CONECT   21   24
CONECT   22   39   40
CONECT   25   26   26   41
CONECT   26   42
CONECT   27   43
END

HMDB0245502
     RDKit          3D
2,5-Dimethylcelecoxib
 43 45  0  0  0  0  0  0  0  0999 V2000
   -1.8779   -3.8221   -0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2012   -2.4542    0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2689   -2.2994    1.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6090   -1.0370    1.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    0.0650    1.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2560    1.4128    1.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8168   -0.0790    0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2439    1.1303   -0.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9914    2.2857   -0.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0988    3.2247   -1.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4813    4.5893   -1.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6930    4.5103   -2.2802 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562    5.0024   -2.5807 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5857    5.4101   -0.5616 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1093    2.6782   -1.1288 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157    1.3873   -0.6413 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2404    0.7019   -0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7976   -0.1697   -1.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0609   -0.7411   -1.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7696   -0.4067    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3748   -1.0959    0.2529 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.2471   -2.6992    0.8607 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0300   -1.0654   -1.0994 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1366   -0.2221    1.2547 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2363    0.4799    0.9142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9997    1.0249    0.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4938   -1.3457   -0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8121   -3.8996   -0.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5062   -3.9951   -1.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0802   -4.5593    0.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8504   -3.1569    1.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4445   -0.9375    2.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4362    1.1856    2.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2357    1.7686    1.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4338    2.1219    1.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0569    2.3880   -0.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2666   -0.4676   -2.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4726   -1.4470   -1.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3995   -3.1794    0.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1097   -3.2930    0.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7624    0.7619    1.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5518    1.7334    1.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6635   -1.4892   -0.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 10 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 21 24  2  0
 20 25  1  0
 25 26  2  0
  7 27  2  0
 27  2  1  0
 16  8  1  0
 26 17  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  4 32  1  0
  6 33  1  0
  6 34  1  0
  6 35  1  0
  9 36  1  0
 18 37  1  0
 19 38  1  0
 22 39  1  0
 22 40  1  0
 25 41  1  0
 26 42  1  0
 27 43  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,5-Dimethyl-celecoxib	HMDB

Chemical Formula

C₁₈H₁₆F₃N₃O₂S

Average Molecular Weight

395.4

Monoisotopic Molecular Weight

395.09153243

IUPAC Name

4-[5-(2,5-dimethylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzene-1-sulfonamide

Traditional Name

4-[5-(2,5-dimethylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

CAS Registry Number

Not Available

SMILES

CC1=CC(C2=CC(=NN2C2=CC=C(C=C2)S(N)(=O)=O)C(F)(F)F)=C(C)C=C1

InChI Identifier

InChI=1S/C18H16F3N3O2S/c1-11-3-4-12(2)15(9-11)16-10-17(18(19,20)21)23-24(16)13-5-7-14(8-6-13)27(22,25)26/h3-10H,1-2H3,(H2,22,25,26)

InChI Key

NTFOSUUWGCDXEF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyrazoles. Phenylpyrazoles are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Pyrazoles

Direct Parent

Phenylpyrazoles

Alternative Parents

Substituents

Phenylpyrazole
Benzenesulfonamide
Benzenesulfonyl group
P-xylene
Xylene
Monocyclic benzene moiety
Benzenoid
Organosulfonic acid amide
Organic sulfonic acid or derivatives
Heteroaromatic compound
Aminosulfonyl compound
Sulfonyl
Organosulfonic acid or derivatives
Azacycle
Alkyl fluoride
Hydrocarbon derivative
Organic oxide
Organosulfur compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Organic oxygen compound
Organic nitrogen compound
Alkyl halide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	4.18	ALOGPS
logP	4.52	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	10.7	ChemAxon
pKa (Strongest Basic)	0.062	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	77.98 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	97.28 m³·mol⁻¹	ChemAxon
Polarizability	36.8 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	191.659	30932474
DeepCCS	[M-H]-	189.301	30932474
DeepCCS	[M-2H]-	223.123	30932474
DeepCCS	[M+Na]+	198.181	30932474
AllCCS	[M+H]+	188.7	32859911
AllCCS	[M+H-H2O]+	185.8	32859911
AllCCS	[M+NH4]+	191.4	32859911
AllCCS	[M+Na]+	192.2	32859911
AllCCS	[M-H]-	181.7	32859911
AllCCS	[M+Na-2H]-	180.8	32859911
AllCCS	[M+HCOO]-	180.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	16.9888 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.2 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1925.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	463.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	199.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	253.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	265.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	736.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	748.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	76.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1479.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	550.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1744.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	470.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	491.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	318.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	229.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	48.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,5-Dimethylcelecoxib	CC1=CC(C2=CC(=NN2C2=CC=C(C=C2)S(N)(=O)=O)C(F)(F)F)=C(C)C=C1	4597.5	Standard polar	33892256
2,5-Dimethylcelecoxib	CC1=CC(C2=CC(=NN2C2=CC=C(C=C2)S(N)(=O)=O)C(F)(F)F)=C(C)C=C1	2874.8	Standard non polar	33892256
2,5-Dimethylcelecoxib	CC1=CC(C2=CC(=NN2C2=CC=C(C=C2)S(N)(=O)=O)C(F)(F)F)=C(C)C=C1	2864.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2,5-Dimethylcelecoxib,1TMS,isomer #1	CC1=CC=C(C)C(C2=CC(C(F)(F)F)=NN2C2=CC=C(S(=O)(=O)N[Si](C)(C)C)C=C2)=C1	2910.0	Semi standard non polar	33892256
2,5-Dimethylcelecoxib,1TMS,isomer #1	CC1=CC=C(C)C(C2=CC(C(F)(F)F)=NN2C2=CC=C(S(=O)(=O)N[Si](C)(C)C)C=C2)=C1	2965.7	Standard non polar	33892256
2,5-Dimethylcelecoxib,1TMS,isomer #1	CC1=CC=C(C)C(C2=CC(C(F)(F)F)=NN2C2=CC=C(S(=O)(=O)N[Si](C)(C)C)C=C2)=C1	3520.2	Standard polar	33892256
2,5-Dimethylcelecoxib,2TMS,isomer #1	CC1=CC=C(C)C(C2=CC(C(F)(F)F)=NN2C2=CC=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C2)=C1	2901.6	Semi standard non polar	33892256
2,5-Dimethylcelecoxib,2TMS,isomer #1	CC1=CC=C(C)C(C2=CC(C(F)(F)F)=NN2C2=CC=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C2)=C1	3117.6	Standard non polar	33892256
2,5-Dimethylcelecoxib,2TMS,isomer #1	CC1=CC=C(C)C(C2=CC(C(F)(F)F)=NN2C2=CC=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C2)=C1	3455.7	Standard polar	33892256
2,5-Dimethylcelecoxib,1TBDMS,isomer #1	CC1=CC=C(C)C(C2=CC(C(F)(F)F)=NN2C2=CC=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)C=C2)=C1	3153.1	Semi standard non polar	33892256
2,5-Dimethylcelecoxib,1TBDMS,isomer #1	CC1=CC=C(C)C(C2=CC(C(F)(F)F)=NN2C2=CC=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)C=C2)=C1	3199.8	Standard non polar	33892256
2,5-Dimethylcelecoxib,1TBDMS,isomer #1	CC1=CC=C(C)C(C2=CC(C(F)(F)F)=NN2C2=CC=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)C=C2)=C1	3514.0	Standard polar	33892256
2,5-Dimethylcelecoxib,2TBDMS,isomer #1	CC1=CC=C(C)C(C2=CC(C(F)(F)F)=NN2C2=CC=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=C1	3392.1	Semi standard non polar	33892256
2,5-Dimethylcelecoxib,2TBDMS,isomer #1	CC1=CC=C(C)C(C2=CC(C(F)(F)F)=NN2C2=CC=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=C1	3547.0	Standard non polar	33892256
2,5-Dimethylcelecoxib,2TBDMS,isomer #1	CC1=CC=C(C)C(C2=CC(C(F)(F)F)=NN2C2=CC=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=C1	3489.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2,5-Dimethylcelecoxib GC-MS (Non-derivatized) - 70eV, Positive	splash10-02di-0329000000-9dfb289a28804fce9c1b	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,5-Dimethylcelecoxib 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 - 2,5-Dimethylcelecoxib 10V, Positive-QTOF	splash10-0002-0009000000-e00796bff0548d36e012	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Dimethylcelecoxib 20V, Positive-QTOF	splash10-0002-0009000000-ac53ae33411595fee8f7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Dimethylcelecoxib 40V, Positive-QTOF	splash10-0i29-0139000000-a82ead148cab5622ffc7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Dimethylcelecoxib 10V, Negative-QTOF	splash10-0006-0009000000-0f26e9be1c599a90eabb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Dimethylcelecoxib 20V, Negative-QTOF	splash10-0006-2019000000-bfa1d35240afcea25c63	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Dimethylcelecoxib 40V, Negative-QTOF	splash10-004i-9021000000-0390244fa12427633c92	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

9720461

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11545682

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 2,5-Dimethylcelecoxib (HMDB0245502)

MOL for HMDB0245502 (2,5-Dimethylcelecoxib)

3D MOL for HMDB0245502 (2,5-Dimethylcelecoxib)

3D SDF for HMDB0245502 (2,5-Dimethylcelecoxib)

3D-SDF for HMDB0245502 (2,5-Dimethylcelecoxib)

PDB for HMDB0245502 (2,5-Dimethylcelecoxib)

3D PDB for HMDB0245502 (2,5-Dimethylcelecoxib)

SMILES for HMDB0245502 (2,5-Dimethylcelecoxib)

INCHI for HMDB0245502 (2,5-Dimethylcelecoxib)

Structure for HMDB0245502 (2,5-Dimethylcelecoxib)

3D Structure for HMDB0245502 (2,5-Dimethylcelecoxib)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra