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Showing metabocard for Vitacoxib (HMDB0259843)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 22:46:58 UTC
Update Date2021-09-26 23:17:39 UTC
HMDB IDHMDB0259843
Secondary Accession NumbersNone
Metabolite Identification
Common NameVitacoxib
Description2-[4-chloro-5-(4-methylphenyl)-1H-imidazol-1-yl]-5-methanesulfonylpyridine belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond. Based on a literature review very few articles have been published on 2-[4-chloro-5-(4-methylphenyl)-1H-imidazol-1-yl]-5-methanesulfonylpyridine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Vitacoxib is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Vitacoxib 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 HMDB0259843 (Vitacoxib)


  Mrv1652309122100472D          

 23 25  0  0  0  0            999 V2000
    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
    1.4289    0.8250    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
    0.7145   -0.4125    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
    0.0000    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
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   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 N   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665   -1.4675    0.0000 Cl  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
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
Download

3D MOL for HMDB0259843 (Vitacoxib)

HMDB0259843
     RDKit          3D
Vitacoxib
 37 39  0  0  0  0  0  0  0  0999 V2000
   -4.6792    1.0407    2.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7825    0.7706    0.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5716    0.1550    1.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7165   -0.1080    0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0368    0.2333   -1.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1367    0.0301   -2.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4790    0.1197   -3.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0495    0.3880   -4.3972 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3655   -0.0702   -4.4232 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6183   -0.2682   -3.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1764   -0.2128   -2.2927 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0346   -0.3698   -1.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5082    0.7325   -0.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3676    0.6390    0.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7672   -0.6180    0.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8625   -0.7928    2.3376 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.5467   -0.7577    1.7878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6349    0.3501    3.2962 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5861   -2.0638    3.0980 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3067   -1.7086    0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4744   -1.5810   -0.7398 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2598    0.8534   -1.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1235    1.1195   -0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2288    0.6052    3.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8740    2.1281    2.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6618    0.5069    2.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2860   -0.1267    2.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7986   -0.6148    0.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6644   -0.4562   -3.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907    1.7165   -0.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7116    1.5242    1.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8193    0.3202    1.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6601   -1.3255    0.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1675   -1.2208    2.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6416   -2.6997    0.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6069    1.1814   -2.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0821    1.6118   -0.4632 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
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 16 19  2  0
 15 20  1  0
 20 21  2  0
  5 22  1  0
 22 23  2  0
 23  2  1  0
 11  6  1  0
 21 12  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  4 28  1  0
 10 29  1  0
 13 30  1  0
 14 31  1  0
 17 32  1  0
 17 33  1  0
 17 34  1  0
 20 35  1  0
 22 36  1  0
 23 37  1  0
M  END
Download

3D SDF for HMDB0259843 (Vitacoxib)


  Mrv1652309122100472D          

 23 25  0  0  0  0            999 V2000
    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
    1.4289    0.8250    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
    0.7145   -0.4125    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
    0.0000    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
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   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 N   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665   -1.4675    0.0000 Cl  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
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259843

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC=C(C=C1)C1=C(Cl)N=CN1C1=NC=C(C=C1)S(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H14ClN3O2S/c1-11-3-5-12(6-4-11)15-16(17)19-10-20(15)14-8-7-13(9-18-14)23(2,21)22/h3-10H,1-2H3

> <INCHI_KEY>
NSWKPXFHCORWAE-UHFFFAOYSA-N

> <FORMULA>
C16H14ClN3O2S

> <MOLECULAR_WEIGHT>
347.82

> <EXACT_MASS>
347.0495256

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
34.49647199776598

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[4-chloro-5-(4-methylphenyl)-1H-imidazol-1-yl]-5-methanesulfonylpyridine

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
2.858373681

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.6732188277337

> <JCHEM_PKA_STRONGEST_BASIC>
3.594390681296749

> <JCHEM_POLAR_SURFACE_AREA>
64.85

> <JCHEM_REFRACTIVITY>
102.08759999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[4-chloro-5-(4-methylphenyl)imidazol-1-yl]-5-methanesulfonylpyridine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0259843 (Vitacoxib)

HMDB0259843
     RDKit          3D
Vitacoxib
 37 39  0  0  0  0  0  0  0  0999 V2000
   -4.6792    1.0407    2.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7825    0.7706    0.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5716    0.1550    1.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7165   -0.1080    0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0368    0.2333   -1.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1367    0.0301   -2.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4790    0.1197   -3.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0495    0.3880   -4.3972 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3655   -0.0702   -4.4232 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6183   -0.2682   -3.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1764   -0.2128   -2.2927 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0346   -0.3698   -1.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5082    0.7325   -0.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3676    0.6390    0.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7672   -0.6180    0.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8625   -0.7928    2.3376 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.5467   -0.7577    1.7878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6349    0.3501    3.2962 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5861   -2.0638    3.0980 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3067   -1.7086    0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4744   -1.5810   -0.7398 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2598    0.8534   -1.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1235    1.1195   -0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2288    0.6052    3.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8740    2.1281    2.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6618    0.5069    2.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2860   -0.1267    2.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7986   -0.6148    0.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6644   -0.4562   -3.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907    1.7165   -0.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7116    1.5242    1.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8193    0.3202    1.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6601   -1.3255    0.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1675   -1.2208    2.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6416   -2.6997    0.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6069    1.1814   -2.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0821    1.6118   -0.4632 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
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 16 19  2  0
 15 20  1  0
 20 21  2  0
  5 22  1  0
 22 23  2  0
 23  2  1  0
 11  6  1  0
 21 12  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  4 28  1  0
 10 29  1  0
 13 30  1  0
 14 31  1  0
 17 32  1  0
 17 33  1  0
 17 34  1  0
 20 35  1  0
 22 36  1  0
 23 37  1  0
M  END
Download

PDB for HMDB0259843 (Vitacoxib)

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0       1.334   3.850   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   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   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       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.580  -3.215   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       2.104  -4.680   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       0.564  -4.680   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       0.088  -3.215   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -1.377  -2.739   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -2.521  -3.770   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -3.986  -3.294   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.306  -1.788   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.162  -0.757   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.697  -1.233   0.000  0.00  0.00           C+0
HETATM   19  S   UNK     0      -5.771  -1.312   0.000  0.00  0.00           S+0
HETATM   20  O   UNK     0      -7.235  -0.836   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -5.295   0.153   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -6.247  -2.776   0.000  0.00  0.00           C+0
HETATM   23 Cl   UNK     0       4.044  -2.739   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9   12                                                  
CONECT    9    8   10   23                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    8   13                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19   16   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19                                                            
CONECT   23    9                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END
Download

3D PDB for HMDB0259843 (Vitacoxib)

COMPND    HMDB0259843
HETATM    1  C1  UNL     1      -4.679   1.041   2.162  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.783   0.771   0.994  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.572   0.155   1.172  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.717  -0.108   0.094  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.037   0.233  -1.197  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.137   0.030  -2.349  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.479   0.120  -3.688  1.00  0.00           C  
HETATM    8 CL1  UNL     1      -3.050   0.388  -4.397  1.00  0.00          CL  
HETATM    9  N1  UNL     1      -0.365  -0.070  -4.423  1.00  0.00           N  
HETATM   10  C8  UNL     1       0.618  -0.268  -3.597  1.00  0.00           C  
HETATM   11  N2  UNL     1       0.176  -0.213  -2.293  1.00  0.00           N  
HETATM   12  C9  UNL     1       1.035  -0.370  -1.179  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.508   0.733  -0.479  1.00  0.00           C  
HETATM   14  C11 UNL     1       2.368   0.639   0.593  1.00  0.00           C  
HETATM   15  C12 UNL     1       2.767  -0.618   0.977  1.00  0.00           C  
HETATM   16  S1  UNL     1       3.863  -0.793   2.338  1.00  0.00           S  
HETATM   17  C13 UNL     1       5.547  -0.758   1.788  1.00  0.00           C  
HETATM   18  O1  UNL     1       3.635   0.350   3.296  1.00  0.00           O  
HETATM   19  O2  UNL     1       3.586  -2.064   3.098  1.00  0.00           O  
HETATM   20  C14 UNL     1       2.307  -1.709   0.295  1.00  0.00           C  
HETATM   21  N3  UNL     1       1.474  -1.581  -0.740  1.00  0.00           N  
HETATM   22  C15 UNL     1      -3.260   0.853  -1.363  1.00  0.00           C  
HETATM   23  C16 UNL     1      -4.123   1.120  -0.284  1.00  0.00           C  
HETATM   24  H1  UNL     1      -4.229   0.605   3.056  1.00  0.00           H  
HETATM   25  H2  UNL     1      -4.874   2.128   2.237  1.00  0.00           H  
HETATM   26  H3  UNL     1      -5.662   0.507   2.012  1.00  0.00           H  
HETATM   27  H4  UNL     1      -2.286  -0.127   2.170  1.00  0.00           H  
HETATM   28  H5  UNL     1      -0.799  -0.615   0.320  1.00  0.00           H  
HETATM   29  H6  UNL     1       1.664  -0.456  -3.850  1.00  0.00           H  
HETATM   30  H7  UNL     1       1.191   1.716  -0.786  1.00  0.00           H  
HETATM   31  H8  UNL     1       2.712   1.524   1.109  1.00  0.00           H  
HETATM   32  H9  UNL     1       5.819   0.320   1.665  1.00  0.00           H  
HETATM   33  H10 UNL     1       5.660  -1.326   0.832  1.00  0.00           H  
HETATM   34  H11 UNL     1       6.168  -1.221   2.587  1.00  0.00           H  
HETATM   35  H12 UNL     1       2.642  -2.700   0.622  1.00  0.00           H  
HETATM   36  H13 UNL     1      -3.607   1.181  -2.330  1.00  0.00           H  
HETATM   37  H14 UNL     1      -5.082   1.612  -0.463  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3    3   23
CONECT    3    4   27
CONECT    4    5    5   28
CONECT    5    6   22
CONECT    6    7    7   11
CONECT    7    8    9
CONECT    9   10   10
CONECT   10   11   29
CONECT   11   12
CONECT   12   13   13   21
CONECT   13   14   30
CONECT   14   15   15   31
CONECT   15   16   20
CONECT   16   17   18   18   19
CONECT   16   19
CONECT   17   32   33   34
CONECT   20   21   21   35
CONECT   22   23   23   36
CONECT   23   37
END
Download

SMILES for HMDB0259843 (Vitacoxib)

CC1=CC=C(C=C1)C1=C(Cl)N=CN1C1=NC=C(C=C1)S(C)(=O)=O
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INCHI for HMDB0259843 (Vitacoxib)

InChI=1S/C16H14ClN3O2S/c1-11-3-5-12(6-4-11)15-16(17)19-10-20(15)14-8-7-13(9-18-14)23(2,21)22/h3-10H,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-[4-Chloro-5-(4-methylphenyl)-1H-imidazol-1-yl]-5-methanesulphonylpyridineGenerator
2-(4-Chloro-5-p-tolyl-1H-imidazol-1-yl)-5-(methylsulfonyl)pyridineMeSH
Chemical FormulaC16H14ClN3O2S
Average Molecular Weight347.82
Monoisotopic Molecular Weight347.0495256
IUPAC Name2-[4-chloro-5-(4-methylphenyl)-1H-imidazol-1-yl]-5-methanesulfonylpyridine
Traditional Name2-[4-chloro-5-(4-methylphenyl)imidazol-1-yl]-5-methanesulfonylpyridine
CAS Registry NumberNot Available
SMILES
CC1=CC=C(C=C1)C1=C(Cl)N=CN1C1=NC=C(C=C1)S(C)(=O)=O
InChI Identifier
InChI=1S/C16H14ClN3O2S/c1-11-3-5-12(6-4-11)15-16(17)19-10-20(15)14-8-7-13(9-18-14)23(2,21)22/h3-10H,1-2H3
InChI KeyNSWKPXFHCORWAE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassImidazoles
Direct ParentPhenylimidazoles
Alternative Parents
Substituents
  • 5-phenylimidazole
  • 4-phenylimidazole
  • Toluene
  • Aryl chloride
  • Aryl halide
  • Monocyclic benzene moiety
  • N-substituted imidazole
  • Benzenoid
  • Pyridine
  • Heteroaromatic compound
  • Sulfonyl
  • Sulfone
  • Azacycle
  • Organosulfur compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
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
logP2.94ALOGPS
logP2.86ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)19.67ChemAxon
pKa (Strongest Basic)3.59ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area64.85 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity102.09 m³·mol⁻¹ChemAxon
Polarizability34.5 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+178.77932859911
AllCCS[M+H-H2O]+175.60932859911
AllCCS[M+Na]+182.55432859911
AllCCS[M+NH4]+181.71232859911
AllCCS[M-H]-176.68632859911
AllCCS[M+Na-2H]-176.34432859911
AllCCS[M+HCOO]-176.10332859911
DeepCCS[M+H]+175.46430932474
DeepCCS[M-H]-173.10630932474
DeepCCS[M-2H]-206.49330932474
DeepCCS[M+Na]+181.7230932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
VitacoxibCC1=CC=C(C=C1)C1=C(Cl)N=CN1C1=NC=C(C=C1)S(C)(=O)=O4270.6Standard polar33892256
VitacoxibCC1=CC=C(C=C1)C1=C(Cl)N=CN1C1=NC=C(C=C1)S(C)(=O)=O2898.1Standard non polar33892256
VitacoxibCC1=CC=C(C=C1)C1=C(Cl)N=CN1C1=NC=C(C=C1)S(C)(=O)=O3125.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Vitacoxib GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-1897000000-43a25419b9d39d5617b02021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Vitacoxib GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart 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 ID71059327
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound57336158
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 ]