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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:49:47 UTC

Update Date

2021-09-26 22:52:36 UTC

HMDB ID

HMDB0244686

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-(4-Fluorophenyl)-2-(4-methylsulfinylphenyl)-5-(4-pyridyl)-1H-imidazole

Description

(R)-SB-203580, also known as SB-203580, 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 a significant number of articles have been published on (R)-SB-203580. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-5-(4-pyridyl)-1h-imidazole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-(4-Fluorophenyl)-2-(4-methylsulfinylphenyl)-5-(4-pyridyl)-1H-imidazole 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


  Mrv1652309121822572D          

 27 30  0  0  0  0            999 V2000
   -0.7891    3.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0746    3.4134    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6397    3.8259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0746    2.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6397    2.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6397    1.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0746    0.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7891    1.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7891    2.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0746    0.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5927   -0.3715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3378   -1.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4871   -1.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421   -0.3715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9721   -1.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6365   -2.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1214   -3.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9419   -3.1584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2775   -2.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7925   -1.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8227   -1.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6432   -1.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1281   -2.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7925   -3.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9721   -3.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4871   -2.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2775   -3.8259    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
  2  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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 13 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
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END

HMDB0244686
     RDKit          3D
4-(4-Fluorophenyl)-2-(4-methylsulfinylphenyl)-5-(4-pyridyl)-1H-imidazole
 43 46  0  0  0  0  0  0  0  0999 V2000
    7.4815   -0.6050   -0.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6813   -0.6192    0.8025 S   0  0  0  0  0  4  0  0  0  0  0  0
    6.9592   -1.9682    1.4519 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9314   -0.4077    0.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1529   -1.5368    0.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8058   -1.3914    0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1989   -0.1434    0.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7584   -0.0025    0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1301   -1.0028    0.1460 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3695   -0.4916    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6207   -1.2194   -0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8094   -2.0065   -1.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9877   -2.7281   -1.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9880   -2.6417   -0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1293   -3.3510   -0.6456 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7799   -1.8482    0.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6028   -1.1375    0.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2377    0.8737    0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3492    1.8426    0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1636    1.9694   -1.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2080    2.8921   -1.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4320    3.6851    0.0224 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6572    3.5886    1.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6082    2.6652    1.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0717    1.1344    0.2615 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9837    1.0019    0.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3473    0.8395    0.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2354    0.2306   -0.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7113   -0.4381   -1.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0518   -1.5217   -0.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5760   -2.5283    0.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1889   -2.2932    0.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0617   -2.1186   -1.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1115   -3.3343   -2.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5840   -1.8009    1.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5324   -0.5410    1.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0112    1.3581   -1.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8419    2.9859   -1.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8774    4.2420    1.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9856    2.5765    2.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4577    2.1033    0.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011    1.9631    0.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9848    1.7252    0.7657 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 10 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 18 25  1  0
  7 26  1  0
 26 27  2  0
 27  4  1  0
 25  8  1  0
 17 11  1  0
 24 19  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  5 31  1  0
  6 32  1  0
 12 33  1  0
 13 34  1  0
 16 35  1  0
 17 36  1  0
 20 37  1  0
 21 38  1  0
 23 39  1  0
 24 40  1  0
 25 41  1  0
 26 42  1  0
 27 43  1  0
M  END


  Mrv1652309121822572D          

 27 30  0  0  0  0            999 V2000
   -0.7891    3.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0746    3.4134    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6397    3.8259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0746    2.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6397    2.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6397    1.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0746    0.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7891    1.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7891    2.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0746    0.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5927   -0.3715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3378   -1.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4871   -1.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421   -0.3715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9721   -1.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6365   -2.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1214   -3.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9419   -3.1584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2775   -2.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7925   -1.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8227   -1.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6432   -1.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1281   -2.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7925   -3.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9721   -3.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4871   -2.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2775   -3.8259    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
  2  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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 13 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
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244686

> <DATABASE_NAME>
hmdb

> <SMILES>
CS(=O)C1=CC=C(C=C1)C1=NC(=C(N1)C1=CC=NC=C1)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)

> <INCHI_KEY>
CDMGBJANTYXAIV-UHFFFAOYSA-N

> <FORMULA>
C21H16FN3OS

> <MOLECULAR_WEIGHT>
377.435

> <EXACT_MASS>
377.099811044

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
39.977168904050416

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[4-(4-fluorophenyl)-2-(4-methanesulfinylphenyl)-1H-imidazol-5-yl]pyridine

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
3.138292363333334

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.3520111346213

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.90855248298884

> <JCHEM_PKA_STRONGEST_BASIC>
5.163155717503918

> <JCHEM_POLAR_SURFACE_AREA>
58.64

> <JCHEM_REFRACTIVITY>
116.3134

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[5-(4-fluorophenyl)-2-(4-methanesulfinylphenyl)-3H-imidazol-4-yl]pyridine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244686
     RDKit          3D
4-(4-Fluorophenyl)-2-(4-methylsulfinylphenyl)-5-(4-pyridyl)-1H-imidazole
 43 46  0  0  0  0  0  0  0  0999 V2000
    7.4815   -0.6050   -0.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6813   -0.6192    0.8025 S   0  0  0  0  0  4  0  0  0  0  0  0
    6.9592   -1.9682    1.4519 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9314   -0.4077    0.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1529   -1.5368    0.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8058   -1.3914    0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1989   -0.1434    0.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7584   -0.0025    0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1301   -1.0028    0.1460 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3695   -0.4916    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6207   -1.2194   -0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8094   -2.0065   -1.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9877   -2.7281   -1.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9880   -2.6417   -0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1293   -3.3510   -0.6456 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7799   -1.8482    0.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6028   -1.1375    0.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2377    0.8737    0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3492    1.8426    0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1636    1.9694   -1.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2080    2.8921   -1.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4320    3.6851    0.0224 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6572    3.5886    1.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6082    2.6652    1.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0717    1.1344    0.2615 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9837    1.0019    0.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3473    0.8395    0.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2354    0.2306   -0.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7113   -0.4381   -1.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0518   -1.5217   -0.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5760   -2.5283    0.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1889   -2.2932    0.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0617   -2.1186   -1.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1115   -3.3343   -2.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5840   -1.8009    1.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5324   -0.5410    1.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0112    1.3581   -1.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8419    2.9859   -1.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8774    4.2420    1.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9856    2.5765    2.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4577    2.1033    0.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011    1.9631    0.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9848    1.7252    0.7657 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 10 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 18 25  1  0
  7 26  1  0
 26 27  2  0
 27  4  1  0
 25  8  1  0
 17 11  1  0
 24 19  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  5 31  1  0
  6 32  1  0
 12 33  1  0
 13 34  1  0
 16 35  1  0
 17 36  1  0
 20 37  1  0
 21 38  1  0
 23 39  1  0
 24 40  1  0
 25 41  1  0
 26 42  1  0
 27 43  1  0
M  END

HEADER    PROTEIN                                 12-SEP-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-18         0                                  
HETATM    1  C   UNK     0      -1.473   7.142   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0      -0.139   6.372   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0       1.194   7.142   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -0.139   4.832   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.194   4.062   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.194   2.522   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.139   1.752   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.473   2.522   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.473   4.062   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.139   0.212   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       1.106  -0.693   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       0.631  -2.158   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.909  -2.158   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -1.385  -0.693   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -1.815  -3.404   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.188  -4.811   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.093  -6.057   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      -3.625  -5.896   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      -4.251  -4.489   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.346  -3.243   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.536  -3.404   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.067  -3.243   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.972  -4.489   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.346  -5.896   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.815  -6.057   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.909  -4.811   0.000  0.00  0.00           C+0
HETATM   27  F   UNK     0       4.251  -7.142   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    7   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   21                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13   10                                                       
CONECT   15   13   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   12   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
CONECT   27   24                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

COMPND    HMDB0244686
HETATM    1  C1  UNL     1       7.482  -0.605  -0.800  1.00  0.00           C  
HETATM    2  S1  UNL     1       6.681  -0.619   0.803  1.00  0.00           S  
HETATM    3  O1  UNL     1       6.959  -1.968   1.452  1.00  0.00           O  
HETATM    4  C2  UNL     1       4.931  -0.408   0.646  1.00  0.00           C  
HETATM    5  C3  UNL     1       4.153  -1.537   0.510  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.806  -1.391   0.389  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.199  -0.143   0.399  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.758  -0.003   0.272  1.00  0.00           C  
HETATM    9  N1  UNL     1      -0.130  -1.003   0.146  1.00  0.00           N  
HETATM   10  C7  UNL     1      -1.369  -0.492   0.058  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.621  -1.219  -0.086  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.809  -2.006  -1.196  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.988  -2.728  -1.393  1.00  0.00           C  
HETATM   14  C11 UNL     1      -4.988  -2.642  -0.438  1.00  0.00           C  
HETATM   15  F1  UNL     1      -6.129  -3.351  -0.646  1.00  0.00           F  
HETATM   16  C12 UNL     1      -4.780  -1.848   0.666  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.603  -1.138   0.847  1.00  0.00           C  
HETATM   18  C14 UNL     1      -1.238   0.874   0.132  1.00  0.00           C  
HETATM   19  C15 UNL     1      -2.349   1.843   0.077  1.00  0.00           C  
HETATM   20  C16 UNL     1      -3.164   1.969  -1.028  1.00  0.00           C  
HETATM   21  C17 UNL     1      -4.208   2.892  -1.057  1.00  0.00           C  
HETATM   22  N2  UNL     1      -4.432   3.685   0.022  1.00  0.00           N  
HETATM   23  C18 UNL     1      -3.657   3.589   1.117  1.00  0.00           C  
HETATM   24  C19 UNL     1      -2.608   2.665   1.152  1.00  0.00           C  
HETATM   25  N3  UNL     1       0.072   1.134   0.262  1.00  0.00           N  
HETATM   26  C20 UNL     1       2.984   1.002   0.535  1.00  0.00           C  
HETATM   27  C21 UNL     1       4.347   0.840   0.657  1.00  0.00           C  
HETATM   28  H1  UNL     1       8.235   0.231  -0.816  1.00  0.00           H  
HETATM   29  H2  UNL     1       6.711  -0.438  -1.561  1.00  0.00           H  
HETATM   30  H3  UNL     1       8.052  -1.522  -0.999  1.00  0.00           H  
HETATM   31  H4  UNL     1       4.576  -2.528   0.497  1.00  0.00           H  
HETATM   32  H5  UNL     1       2.189  -2.293   0.281  1.00  0.00           H  
HETATM   33  H6  UNL     1      -2.062  -2.119  -1.986  1.00  0.00           H  
HETATM   34  H7  UNL     1      -4.112  -3.334  -2.266  1.00  0.00           H  
HETATM   35  H8  UNL     1      -5.584  -1.801   1.398  1.00  0.00           H  
HETATM   36  H9  UNL     1      -3.532  -0.541   1.747  1.00  0.00           H  
HETATM   37  H10 UNL     1      -3.011   1.358  -1.891  1.00  0.00           H  
HETATM   38  H11 UNL     1      -4.842   2.986  -1.924  1.00  0.00           H  
HETATM   39  H12 UNL     1      -3.877   4.242   1.947  1.00  0.00           H  
HETATM   40  H13 UNL     1      -1.986   2.577   2.012  1.00  0.00           H  
HETATM   41  H14 UNL     1       0.458   2.103   0.341  1.00  0.00           H  
HETATM   42  H15 UNL     1       2.501   1.963   0.540  1.00  0.00           H  
HETATM   43  H16 UNL     1       4.985   1.725   0.766  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3    3    4
CONECT    4    5    5   27
CONECT    5    6   31
CONECT    6    7    7   32
CONECT    7    8   26
CONECT    8    9    9   25
CONECT    9   10
CONECT   10   11   18   18
CONECT   11   12   12   17
CONECT   12   13   33
CONECT   13   14   14   34
CONECT   14   15   16
CONECT   16   17   17   35
CONECT   17   36
CONECT   18   19   25
CONECT   19   20   20   24
CONECT   20   21   37
CONECT   21   22   22   38
CONECT   22   23
CONECT   23   24   24   39
CONECT   24   40
CONECT   25   41
CONECT   26   27   27   42
CONECT   27   43
END

HMDB0244686
     RDKit          3D
4-(4-Fluorophenyl)-2-(4-methylsulfinylphenyl)-5-(4-pyridyl)-1H-imidazole
 43 46  0  0  0  0  0  0  0  0999 V2000
    7.4815   -0.6050   -0.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6813   -0.6192    0.8025 S   0  0  0  0  0  4  0  0  0  0  0  0
    6.9592   -1.9682    1.4519 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9314   -0.4077    0.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1529   -1.5368    0.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8058   -1.3914    0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1989   -0.1434    0.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7584   -0.0025    0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1301   -1.0028    0.1460 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3695   -0.4916    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6207   -1.2194   -0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8094   -2.0065   -1.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9877   -2.7281   -1.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9880   -2.6417   -0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1293   -3.3510   -0.6456 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7799   -1.8482    0.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6028   -1.1375    0.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2377    0.8737    0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3492    1.8426    0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1636    1.9694   -1.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2080    2.8921   -1.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4320    3.6851    0.0224 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6572    3.5886    1.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6082    2.6652    1.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0717    1.1344    0.2615 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9837    1.0019    0.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3473    0.8395    0.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2354    0.2306   -0.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7113   -0.4381   -1.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0518   -1.5217   -0.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5760   -2.5283    0.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1889   -2.2932    0.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0617   -2.1186   -1.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1115   -3.3343   -2.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5840   -1.8009    1.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5324   -0.5410    1.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0112    1.3581   -1.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8419    2.9859   -1.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8774    4.2420    1.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9856    2.5765    2.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4577    2.1033    0.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011    1.9631    0.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9848    1.7252    0.7657 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 10 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 18 25  1  0
  7 26  1  0
 26 27  2  0
 27  4  1  0
 25  8  1  0
 17 11  1  0
 24 19  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  5 31  1  0
  6 32  1  0
 12 33  1  0
 13 34  1  0
 16 35  1  0
 17 36  1  0
 20 37  1  0
 21 38  1  0
 23 39  1  0
 24 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
4-(4-Fluorophenyl)-2-(4-methylsulfinylphenyl)-5-(4-pyridyl)-1H-imidazole	ChEBI
SB-203580	ChEBI
SB203580	ChEBI
4-(4-Fluorophenyl)-2-(4-methylsulphinylphenyl)-5-(4-pyridyl)-1H-imidazole	Generator

Chemical Formula

C₂₁H₁₆FN₃OS

Average Molecular Weight

377.435

Monoisotopic Molecular Weight

377.099811044

IUPAC Name

4-[4-(4-fluorophenyl)-2-(4-methanesulfinylphenyl)-1H-imidazol-5-yl]pyridine

Traditional Name

4-[5-(4-fluorophenyl)-2-(4-methanesulfinylphenyl)-3H-imidazol-4-yl]pyridine

CAS Registry Number

Not Available

SMILES

CS(=O)C1=CC=C(C=C1)C1=NC(=C(N1)C1=CC=NC=C1)C1=CC=C(F)C=C1

InChI Identifier

InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)

InChI Key

CDMGBJANTYXAIV-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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Imidazoles

Direct Parent

Phenylimidazoles

Alternative Parents

Substituents

2-phenylimidazole
5-phenylimidazole
4-phenylimidazole
Phenyl sulfoxide
2,4,5-trisubstituted-imidazole
Trisubstituted imidazole
Fluorobenzene
Halobenzene
Benzenoid
Pyridine
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Heteroaromatic compound
Sulfoxide
Sulfinyl compound
Azacycle
Hydrocarbon derivative
Organonitrogen compound
Organofluoride
Organohalogen compound
Organic nitrogen compound
Organosulfur compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
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	3.05	ALOGPS
logP	3.14	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	11.91	ChemAxon
pKa (Strongest Basic)	5.16	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	58.64 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	116.31 m³·mol⁻¹	ChemAxon
Polarizability	39.98 Å³	ChemAxon
Number of Rings	4	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]+	188.694	30932474
DeepCCS	[M-H]-	186.336	30932474
DeepCCS	[M-2H]-	220.102	30932474
DeepCCS	[M+Na]+	195.276	30932474
AllCCS	[M+H]+	190.0	32859911
AllCCS	[M+H-H2O]+	187.1	32859911
AllCCS	[M+NH4]+	192.8	32859911
AllCCS	[M+Na]+	193.6	32859911
AllCCS	[M-H]-	185.7	32859911
AllCCS	[M+Na-2H]-	184.9	32859911
AllCCS	[M+HCOO]-	184.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	10.4154 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.81 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	909.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	239.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	134.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	175.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	112.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	328.9 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	381.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	517.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	693.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	74.2 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	668.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	182.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	257.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	495.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	614.9 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	118.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-(4-Fluorophenyl)-2-(4-methylsulfinylphenyl)-5-(4-pyridyl)-1H-imidazole	CS(=O)C1=CC=C(C=C1)C1=NC(=C(N1)C1=CC=NC=C1)C1=CC=C(F)C=C1	5096.7	Standard polar	33892256
4-(4-Fluorophenyl)-2-(4-methylsulfinylphenyl)-5-(4-pyridyl)-1H-imidazole	CS(=O)C1=CC=C(C=C1)C1=NC(=C(N1)C1=CC=NC=C1)C1=CC=C(F)C=C1	3455.7	Standard non polar	33892256
4-(4-Fluorophenyl)-2-(4-methylsulfinylphenyl)-5-(4-pyridyl)-1H-imidazole	CS(=O)C1=CC=C(C=C1)C1=NC(=C(N1)C1=CC=NC=C1)C1=CC=C(F)C=C1	3751.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-(4-Fluorophenyl)-2-(4-methylsulfinylphenyl)-5-(4-pyridyl)-1H-imidazole,1TMS,isomer #1	CS(=O)C1=CC=C(C2=NC(C3=CC=C(F)C=C3)=C(C3=CC=NC=C3)N2[Si](C)(C)C)C=C1	3420.7	Semi standard non polar	33892256
4-(4-Fluorophenyl)-2-(4-methylsulfinylphenyl)-5-(4-pyridyl)-1H-imidazole,1TMS,isomer #1	CS(=O)C1=CC=C(C2=NC(C3=CC=C(F)C=C3)=C(C3=CC=NC=C3)N2[Si](C)(C)C)C=C1	3331.1	Standard non polar	33892256
4-(4-Fluorophenyl)-2-(4-methylsulfinylphenyl)-5-(4-pyridyl)-1H-imidazole,1TMS,isomer #1	CS(=O)C1=CC=C(C2=NC(C3=CC=C(F)C=C3)=C(C3=CC=NC=C3)N2[Si](C)(C)C)C=C1	3954.8	Standard polar	33892256
4-(4-Fluorophenyl)-2-(4-methylsulfinylphenyl)-5-(4-pyridyl)-1H-imidazole,1TBDMS,isomer #1	CS(=O)C1=CC=C(C2=NC(C3=CC=C(F)C=C3)=C(C3=CC=NC=C3)N2[Si](C)(C)C(C)(C)C)C=C1	3590.8	Semi standard non polar	33892256
4-(4-Fluorophenyl)-2-(4-methylsulfinylphenyl)-5-(4-pyridyl)-1H-imidazole,1TBDMS,isomer #1	CS(=O)C1=CC=C(C2=NC(C3=CC=C(F)C=C3)=C(C3=CC=NC=C3)N2[Si](C)(C)C(C)(C)C)C=C1	3526.6	Standard non polar	33892256
4-(4-Fluorophenyl)-2-(4-methylsulfinylphenyl)-5-(4-pyridyl)-1H-imidazole,1TBDMS,isomer #1	CS(=O)C1=CC=C(C2=NC(C3=CC=C(F)C=C3)=C(C3=CC=NC=C3)N2[Si](C)(C)C(C)(C)C)C=C1	3983.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(4-Fluorophenyl)-2-(4-methylsulfinylphenyl)-5-(4-pyridyl)-1H-imidazole GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-0129000000-eef5d9f82cd89745cc15	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(4-Fluorophenyl)-2-(4-methylsulfinylphenyl)-5-(4-pyridyl)-1H-imidazole 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 - 4-(4-Fluorophenyl)-2-(4-methylsulfinylphenyl)-5-(4-pyridyl)-1H-imidazole 10V, Positive-QTOF	splash10-004i-0009000000-4c31d8241e13cd45ef86	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(4-Fluorophenyl)-2-(4-methylsulfinylphenyl)-5-(4-pyridyl)-1H-imidazole 20V, Positive-QTOF	splash10-004i-0009000000-6388e9825bb1e7368e8e	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(4-Fluorophenyl)-2-(4-methylsulfinylphenyl)-5-(4-pyridyl)-1H-imidazole 40V, Positive-QTOF	splash10-03di-5395000000-aac658e41721f879c79b	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(4-Fluorophenyl)-2-(4-methylsulfinylphenyl)-5-(4-pyridyl)-1H-imidazole 10V, Negative-QTOF	splash10-004i-0009000000-f7e7c8117fce7aa31bf4	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(4-Fluorophenyl)-2-(4-methylsulfinylphenyl)-5-(4-pyridyl)-1H-imidazole 20V, Negative-QTOF	splash10-004i-0009000000-e4bb579f9780c7e98715	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(4-Fluorophenyl)-2-(4-methylsulfinylphenyl)-5-(4-pyridyl)-1H-imidazole 40V, Negative-QTOF	splash10-08fr-5039000000-5591bdab6d84b2656463	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(4-Fluorophenyl)-2-(4-methylsulfinylphenyl)-5-(4-pyridyl)-1H-imidazole 10V, Positive-QTOF	splash10-004i-0009000000-870a648907dd2c34567d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(4-Fluorophenyl)-2-(4-methylsulfinylphenyl)-5-(4-pyridyl)-1H-imidazole 20V, Positive-QTOF	splash10-004i-0009000000-870a648907dd2c34567d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(4-Fluorophenyl)-2-(4-methylsulfinylphenyl)-5-(4-pyridyl)-1H-imidazole 40V, Positive-QTOF	splash10-03xr-0019000000-233e256e8657dd64abff	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(4-Fluorophenyl)-2-(4-methylsulfinylphenyl)-5-(4-pyridyl)-1H-imidazole 10V, Negative-QTOF	splash10-004i-0009000000-31d4f1824dabcae047a3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(4-Fluorophenyl)-2-(4-methylsulfinylphenyl)-5-(4-pyridyl)-1H-imidazole 20V, Negative-QTOF	splash10-004i-0009000000-31d4f1824dabcae047a3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(4-Fluorophenyl)-2-(4-methylsulfinylphenyl)-5-(4-pyridyl)-1H-imidazole 40V, Negative-QTOF	splash10-03di-0019000000-05e4b7403fc81e610bb1	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

153453

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

90705

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 4-(4-Fluorophenyl)-2-(4-methylsulfinylphenyl)-5-(4-pyridyl)-1H-imidazole (HMDB0244686)

MOL for HMDB0244686 (4-(4-Fluorophenyl)-2-(4-methylsulfinylphenyl)-5-(4-pyridyl)-1H-imidazole)

3D MOL for HMDB0244686 (4-(4-Fluorophenyl)-2-(4-methylsulfinylphenyl)-5-(4-pyridyl)-1H-imidazole)

3D SDF for HMDB0244686 (4-(4-Fluorophenyl)-2-(4-methylsulfinylphenyl)-5-(4-pyridyl)-1H-imidazole)

3D-SDF for HMDB0244686 (4-(4-Fluorophenyl)-2-(4-methylsulfinylphenyl)-5-(4-pyridyl)-1H-imidazole)

PDB for HMDB0244686 (4-(4-Fluorophenyl)-2-(4-methylsulfinylphenyl)-5-(4-pyridyl)-1H-imidazole)

3D PDB for HMDB0244686 (4-(4-Fluorophenyl)-2-(4-methylsulfinylphenyl)-5-(4-pyridyl)-1H-imidazole)

SMILES for HMDB0244686 (4-(4-Fluorophenyl)-2-(4-methylsulfinylphenyl)-5-(4-pyridyl)-1H-imidazole)

INCHI for HMDB0244686 (4-(4-Fluorophenyl)-2-(4-methylsulfinylphenyl)-5-(4-pyridyl)-1H-imidazole)

Structure for HMDB0244686 (4-(4-Fluorophenyl)-2-(4-methylsulfinylphenyl)-5-(4-pyridyl)-1H-imidazole)

3D Structure for HMDB0244686 (4-(4-Fluorophenyl)-2-(4-methylsulfinylphenyl)-5-(4-pyridyl)-1H-imidazole)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra