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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 18:31:38 UTC

Update Date

2021-09-26 23:13:56 UTC

HMDB ID

HMDB0257516

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cyclohexanol, 4-(4-(4-fluorophenyl)-5-(2-methoxy-4-pyrimidinyl)-1H-imidazol-1-yl)-, trans-

Description

Cyclohexanol, 4-(4-(4-fluorophenyl)-5-(2-methoxy-4-pyrimidinyl)-1H-imidazol-1-yl)-, trans-, also known as trans-1-(4-hydroxycyclohexyl)-4-(4-fluorophenyl)-5-(2-methoxypyridimidin-4-yl)imidazole, 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 Cyclohexanol, 4-(4-(4-fluorophenyl)-5-(2-methoxy-4-pyrimidinyl)-1H-imidazol-1-yl)-, trans-. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cyclohexanol, 4-(4-(4-fluorophenyl)-5-(2-methoxy-4-pyrimidinyl)-1h-imidazol-1-yl)-, trans- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cyclohexanol, 4-(4-(4-fluorophenyl)-5-(2-methoxy-4-pyrimidinyl)-1H-imidazol-1-yl)-, trans- 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

  Mrv1652309112120312D          

 27 30  0  0  0  0            999 V2000
   -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 O   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 N   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 N   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 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 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3381   -0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227   -0.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7358   -0.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5642   -1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7796   -2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5204   -0.7027    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  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  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 10 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

HMDB0257516
     RDKit          3D
Cyclohexanol, 4-(4-(4-fluorophenyl)-5-(2-methoxy-4-pyrimidinyl)-1H-imidazol-1...
 48 51  0  0  0  0  0  0  0  0999 V2000
    2.3731   -3.9801    2.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5332   -2.8460    2.2867 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6487   -1.9838    1.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5537   -2.2545    0.2173 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6950   -1.4542   -0.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8717   -0.3602   -0.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9318   -0.0443    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0778    1.1322   -0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5154    2.4401   -0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9140    2.8535   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4985    3.5593   -1.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8184    3.9585   -0.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6103    3.6700    0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9140    4.0577    0.1683 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0437    2.9620    1.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7225    2.5747    1.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5983    3.1889   -0.2012 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6912    2.3705   -0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2642    1.0888   -0.1590 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0539   -0.1036   -0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5223    0.2372    0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3383   -0.9757    0.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7196   -2.1872   -0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7158   -3.1189   -0.4526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1208   -1.8420   -1.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9804   -0.8575   -1.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8544   -0.8989    1.0885 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5082   -4.4163    1.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9032   -4.7721    2.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4015   -3.7247    2.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4313   -1.7228   -1.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9558    0.3036   -1.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8543    3.7811   -1.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    4.5143   -1.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6757    2.7375    2.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2980    2.0220    1.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7273    2.6676   -0.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7769   -0.8245    0.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5390    0.9372    0.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9236    0.7118   -0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3752   -0.7892    0.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4107   -1.0823    1.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9669   -2.5935    0.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3143   -3.2025    0.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9283   -1.3651   -2.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8088   -2.8011   -2.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0476   -0.1250   -2.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0410   -1.4425   -1.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  9 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
  7 27  2  0
 27  3  1  0
 19  8  1  0
 26 20  1  0
 16 10  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  5 31  1  0
  6 32  1  0
 11 33  1  0
 12 34  1  0
 15 35  1  0
 16 36  1  0
 18 37  1  0
 20 38  1  0
 21 39  1  0
 21 40  1  0
 22 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 25 46  1  0
 26 47  1  0
 26 48  1  0
M  END

  Mrv1652309112120312D          

 27 30  0  0  0  0            999 V2000
   -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 O   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 N   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 N   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 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 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3381   -0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227   -0.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7358   -0.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5642   -1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7796   -2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5204   -0.7027    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  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  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 10 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>
HMDB0257516

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=NC=CC(=N1)C1=C(N=CN1C1CCC(O)CC1)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H21FN4O2/c1-27-20-22-11-10-17(24-20)19-18(13-2-4-14(21)5-3-13)23-12-25(19)15-6-8-16(26)9-7-15/h2-5,10-12,15-16,26H,6-9H2,1H3

> <INCHI_KEY>
ZQUSFAUAYSEREK-UHFFFAOYSA-N

> <FORMULA>
C20H21FN4O2

> <MOLECULAR_WEIGHT>
368.412

> <EXACT_MASS>
368.164854095

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
38.19990575670659

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[4-(4-fluorophenyl)-5-(2-methoxypyrimidin-4-yl)-1H-imidazol-1-yl]cyclohexan-1-ol

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
3.217462695

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.255494284913823

> <JCHEM_PKA_STRONGEST_BASIC>
4.713403877046238

> <JCHEM_POLAR_SURFACE_AREA>
73.06

> <JCHEM_REFRACTIVITY>
99.289

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[4-(4-fluorophenyl)-5-(2-methoxypyrimidin-4-yl)imidazol-1-yl]cyclohexan-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257516
     RDKit          3D
Cyclohexanol, 4-(4-(4-fluorophenyl)-5-(2-methoxy-4-pyrimidinyl)-1H-imidazol-1...
 48 51  0  0  0  0  0  0  0  0999 V2000
    2.3731   -3.9801    2.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5332   -2.8460    2.2867 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6487   -1.9838    1.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5537   -2.2545    0.2173 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6950   -1.4542   -0.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8717   -0.3602   -0.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9318   -0.0443    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0778    1.1322   -0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5154    2.4401   -0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9140    2.8535   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4985    3.5593   -1.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8184    3.9585   -0.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6103    3.6700    0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9140    4.0577    0.1683 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0437    2.9620    1.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7225    2.5747    1.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5983    3.1889   -0.2012 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6912    2.3705   -0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2642    1.0888   -0.1590 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0539   -0.1036   -0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5223    0.2372    0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3383   -0.9757    0.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7196   -2.1872   -0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7158   -3.1189   -0.4526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1208   -1.8420   -1.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9804   -0.8575   -1.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8544   -0.8989    1.0885 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5082   -4.4163    1.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9032   -4.7721    2.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4015   -3.7247    2.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4313   -1.7228   -1.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9558    0.3036   -1.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8543    3.7811   -1.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    4.5143   -1.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6757    2.7375    2.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2980    2.0220    1.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7273    2.6676   -0.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7769   -0.8245    0.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5390    0.9372    0.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9236    0.7118   -0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3752   -0.7892    0.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4107   -1.0823    1.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9669   -2.5935    0.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3143   -3.2025    0.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9283   -1.3651   -2.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8088   -2.8011   -2.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0476   -0.1250   -2.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0410   -1.4425   -1.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  9 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
  7 27  2  0
 27  3  1  0
 19  8  1  0
 26 20  1  0
 16 10  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  5 31  1  0
  6 32  1  0
 11 33  1  0
 12 34  1  0
 15 35  1  0
 16 36  1  0
 18 37  1  0
 20 38  1  0
 21 39  1  0
 21 40  1  0
 22 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 25 46  1  0
 26 47  1  0
 26 48  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      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       1.334   2.310   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+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  N   UNK     0       2.104  -4.680   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       0.564  -4.680   0.000  0.00  0.00           C+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  O   UNK     0      -5.771  -1.312   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.044  -2.739   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.364  -1.233   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.829  -0.757   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.973  -1.788   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.653  -3.294   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.189  -3.770   0.000  0.00  0.00           C+0
HETATM   27  F   UNK     0       8.438  -1.312   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7    3                                                       
CONECT    9    7   10   13                                                  
CONECT   10    9   11   21                                                  
CONECT   11   10   12                                                       
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                                                            
CONECT   21   10   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    HMDB0257516
HETATM    1  C1  UNL     1       2.373  -3.980   2.366  1.00  0.00           C  
HETATM    2  O1  UNL     1       1.533  -2.846   2.287  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.649  -1.984   1.178  1.00  0.00           C  
HETATM    4  N1  UNL     1       2.554  -2.254   0.217  1.00  0.00           N  
HETATM    5  C3  UNL     1       2.695  -1.454  -0.859  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.872  -0.360  -0.918  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.932  -0.044   0.041  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.078   1.132  -0.068  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.515   2.440  -0.093  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.914   2.854  -0.014  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.499   3.559  -1.050  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.818   3.959  -0.994  1.00  0.00           C  
HETATM   13  C11 UNL     1       4.610   3.670   0.099  1.00  0.00           C  
HETATM   14  F1  UNL     1       5.914   4.058   0.168  1.00  0.00           F  
HETATM   15  C12 UNL     1       4.044   2.962   1.151  1.00  0.00           C  
HETATM   16  C13 UNL     1       2.722   2.575   1.070  1.00  0.00           C  
HETATM   17  N2  UNL     1      -0.598   3.189  -0.201  1.00  0.00           N  
HETATM   18  C14 UNL     1      -1.691   2.371  -0.242  1.00  0.00           C  
HETATM   19  N3  UNL     1      -1.264   1.089  -0.159  1.00  0.00           N  
HETATM   20  C15 UNL     1      -2.054  -0.104  -0.164  1.00  0.00           C  
HETATM   21  C16 UNL     1      -3.522   0.237   0.065  1.00  0.00           C  
HETATM   22  C17 UNL     1      -4.338  -0.976   0.397  1.00  0.00           C  
HETATM   23  C18 UNL     1      -3.720  -2.187  -0.253  1.00  0.00           C  
HETATM   24  O2  UNL     1      -4.716  -3.119  -0.453  1.00  0.00           O  
HETATM   25  C19 UNL     1      -3.121  -1.842  -1.605  1.00  0.00           C  
HETATM   26  C20 UNL     1      -1.980  -0.858  -1.469  1.00  0.00           C  
HETATM   27  N4  UNL     1       0.854  -0.899   1.088  1.00  0.00           N  
HETATM   28  H1  UNL     1       2.508  -4.416   1.335  1.00  0.00           H  
HETATM   29  H2  UNL     1       1.903  -4.772   2.970  1.00  0.00           H  
HETATM   30  H3  UNL     1       3.402  -3.725   2.713  1.00  0.00           H  
HETATM   31  H4  UNL     1       3.431  -1.723  -1.588  1.00  0.00           H  
HETATM   32  H5  UNL     1       1.956   0.304  -1.765  1.00  0.00           H  
HETATM   33  H6  UNL     1       1.854   3.781  -1.913  1.00  0.00           H  
HETATM   34  H7  UNL     1       4.260   4.514  -1.821  1.00  0.00           H  
HETATM   35  H8  UNL     1       4.676   2.738   2.010  1.00  0.00           H  
HETATM   36  H9  UNL     1       2.298   2.022   1.903  1.00  0.00           H  
HETATM   37  H10 UNL     1      -2.727   2.668  -0.326  1.00  0.00           H  
HETATM   38  H11 UNL     1      -1.777  -0.825   0.635  1.00  0.00           H  
HETATM   39  H12 UNL     1      -3.539   0.937   0.935  1.00  0.00           H  
HETATM   40  H13 UNL     1      -3.924   0.712  -0.854  1.00  0.00           H  
HETATM   41  H14 UNL     1      -5.375  -0.789   0.031  1.00  0.00           H  
HETATM   42  H15 UNL     1      -4.411  -1.082   1.491  1.00  0.00           H  
HETATM   43  H16 UNL     1      -2.967  -2.593   0.450  1.00  0.00           H  
HETATM   44  H17 UNL     1      -5.314  -3.203   0.345  1.00  0.00           H  
HETATM   45  H18 UNL     1      -3.928  -1.365  -2.193  1.00  0.00           H  
HETATM   46  H19 UNL     1      -2.809  -2.801  -2.061  1.00  0.00           H  
HETATM   47  H20 UNL     1      -2.048  -0.125  -2.317  1.00  0.00           H  
HETATM   48  H21 UNL     1      -1.041  -1.443  -1.566  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4    4   27
CONECT    4    5
CONECT    5    6    6   31
CONECT    6    7   32
CONECT    7    8   27   27
CONECT    8    9    9   19
CONECT    9   10   17
CONECT   10   11   11   16
CONECT   11   12   33
CONECT   12   13   13   34
CONECT   13   14   15
CONECT   15   16   16   35
CONECT   16   36
CONECT   17   18   18
CONECT   18   19   37
CONECT   19   20
CONECT   20   21   26   38
CONECT   21   22   39   40
CONECT   22   23   41   42
CONECT   23   24   25   43
CONECT   24   44
CONECT   25   26   45   46
CONECT   26   47   48
END

HMDB0257516
     RDKit          3D
Cyclohexanol, 4-(4-(4-fluorophenyl)-5-(2-methoxy-4-pyrimidinyl)-1H-imidazol-1...
 48 51  0  0  0  0  0  0  0  0999 V2000
    2.3731   -3.9801    2.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5332   -2.8460    2.2867 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6487   -1.9838    1.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5537   -2.2545    0.2173 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6950   -1.4542   -0.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8717   -0.3602   -0.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9318   -0.0443    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0778    1.1322   -0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5154    2.4401   -0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9140    2.8535   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4985    3.5593   -1.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8184    3.9585   -0.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6103    3.6700    0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9140    4.0577    0.1683 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0437    2.9620    1.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7225    2.5747    1.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5983    3.1889   -0.2012 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6912    2.3705   -0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2642    1.0888   -0.1590 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0539   -0.1036   -0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5223    0.2372    0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3383   -0.9757    0.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7196   -2.1872   -0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7158   -3.1189   -0.4526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1208   -1.8420   -1.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9804   -0.8575   -1.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8544   -0.8989    1.0885 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5082   -4.4163    1.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9032   -4.7721    2.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4015   -3.7247    2.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4313   -1.7228   -1.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9558    0.3036   -1.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8543    3.7811   -1.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    4.5143   -1.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6757    2.7375    2.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2980    2.0220    1.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7273    2.6676   -0.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7769   -0.8245    0.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5390    0.9372    0.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9236    0.7118   -0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3752   -0.7892    0.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4107   -1.0823    1.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9669   -2.5935    0.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3143   -3.2025    0.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9283   -1.3651   -2.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8088   -2.8011   -2.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0476   -0.1250   -2.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0410   -1.4425   -1.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  9 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
  7 27  2  0
 27  3  1  0
 19  8  1  0
 26 20  1  0
 16 10  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  5 31  1  0
  6 32  1  0
 11 33  1  0
 12 34  1  0
 15 35  1  0
 16 36  1  0
 18 37  1  0
 20 38  1  0
 21 39  1  0
 21 40  1  0
 22 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 25 46  1  0
 26 47  1  0
 26 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
trans-1-(4-Hydroxycyclohexyl)-4-(4-fluorophenyl)-5-(2-methoxypyridimidin-4-yl)imidazole	HMDB

Chemical Formula

C₂₀H₂₁FN₄O₂

Average Molecular Weight

368.412

Monoisotopic Molecular Weight

368.164854095

IUPAC Name

4-[4-(4-fluorophenyl)-5-(2-methoxypyrimidin-4-yl)-1H-imidazol-1-yl]cyclohexan-1-ol

Traditional Name

4-[4-(4-fluorophenyl)-5-(2-methoxypyrimidin-4-yl)imidazol-1-yl]cyclohexan-1-ol

CAS Registry Number

Not Available

SMILES

COC1=NC=CC(=N1)C1=C(N=CN1C1CCC(O)CC1)C1=CC=C(F)C=C1

InChI Identifier

InChI=1S/C20H21FN4O2/c1-27-20-22-11-10-17(24-20)19-18(13-2-4-14(21)5-3-13)23-12-25(19)15-6-8-16(26)9-7-15/h2-5,10-12,15-16,26H,6-9H2,1H3

InChI Key

ZQUSFAUAYSEREK-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

4-phenylimidazole
5-phenylimidazole
Alkyl aryl ether
Cyclohexanol
Fluorobenzene
Halobenzene
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Pyrimidine
N-substituted imidazole
Heteroaromatic compound
Cyclic alcohol
Secondary alcohol
Ether
Azacycle
Organofluoride
Organonitrogen compound
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organohalogen compound
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	2.92	ALOGPS
logP	3.22	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	15.26	ChemAxon
pKa (Strongest Basic)	4.71	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	73.06 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	99.29 m³·mol⁻¹	ChemAxon
Polarizability	38.2 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]+	188.105	30932474
DeepCCS	[M-H]-	185.551	30932474
DeepCCS	[M-2H]-	220.039	30932474
DeepCCS	[M+Na]+	195.267	30932474
AllCCS	[M+H]+	188.3	32859911
AllCCS	[M+H-H2O]+	185.4	32859911
AllCCS	[M+NH4]+	191.0	32859911
AllCCS	[M+Na]+	191.8	32859911
AllCCS	[M-H]-	189.1	32859911
AllCCS	[M+Na-2H]-	189.1	32859911
AllCCS	[M+HCOO]-	189.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cyclohexanol, 4-(4-(4-fluorophenyl)-5-(2-methoxy-4-pyrimidinyl)-1H-imidazol-1-yl)-, trans-	COC1=NC=CC(=N1)C1=C(N=CN1C1CCC(O)CC1)C1=CC=C(F)C=C1	3811.5	Standard polar	33892256
Cyclohexanol, 4-(4-(4-fluorophenyl)-5-(2-methoxy-4-pyrimidinyl)-1H-imidazol-1-yl)-, trans-	COC1=NC=CC(=N1)C1=C(N=CN1C1CCC(O)CC1)C1=CC=C(F)C=C1	3029.7	Standard non polar	33892256
Cyclohexanol, 4-(4-(4-fluorophenyl)-5-(2-methoxy-4-pyrimidinyl)-1H-imidazol-1-yl)-, trans-	COC1=NC=CC(=N1)C1=C(N=CN1C1CCC(O)CC1)C1=CC=C(F)C=C1	3143.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclohexanol, 4-(4-(4-fluorophenyl)-5-(2-methoxy-4-pyrimidinyl)-1H-imidazol-1-yl)-, trans- GC-MS (Non-derivatized) - 70eV, Positive	splash10-0m4k-4019000000-23ae360f40730f0f4995	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclohexanol, 4-(4-(4-fluorophenyl)-5-(2-methoxy-4-pyrimidinyl)-1H-imidazol-1-yl)-, trans- GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclohexanol, 4-(4-(4-fluorophenyl)-5-(2-methoxy-4-pyrimidinyl)-1H-imidazol-1-yl)-, trans- GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclohexanol, 4-(4-(4-fluorophenyl)-5-(2-methoxy-4-pyrimidinyl)-1H-imidazol-1-yl)-, trans- GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	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

4981

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5166

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 Cyclohexanol, 4-(4-(4-fluorophenyl)-5-(2-methoxy-4-pyrimidinyl)-1H-imidazol-1-yl)-, trans- (HMDB0257516)

MOL for HMDB0257516 (Cyclohexanol, 4-(4-(4-fluorophenyl)-5-(2-methoxy-4-pyrimidinyl)-1H-imidazol-1-yl)-, trans-)

3D MOL for HMDB0257516 (Cyclohexanol, 4-(4-(4-fluorophenyl)-5-(2-methoxy-4-pyrimidinyl)-1H-imidazol-1-yl)-, trans-)

3D SDF for HMDB0257516 (Cyclohexanol, 4-(4-(4-fluorophenyl)-5-(2-methoxy-4-pyrimidinyl)-1H-imidazol-1-yl)-, trans-)

3D-SDF for HMDB0257516 (Cyclohexanol, 4-(4-(4-fluorophenyl)-5-(2-methoxy-4-pyrimidinyl)-1H-imidazol-1-yl)-, trans-)

PDB for HMDB0257516 (Cyclohexanol, 4-(4-(4-fluorophenyl)-5-(2-methoxy-4-pyrimidinyl)-1H-imidazol-1-yl)-, trans-)

3D PDB for HMDB0257516 (Cyclohexanol, 4-(4-(4-fluorophenyl)-5-(2-methoxy-4-pyrimidinyl)-1H-imidazol-1-yl)-, trans-)

SMILES for HMDB0257516 (Cyclohexanol, 4-(4-(4-fluorophenyl)-5-(2-methoxy-4-pyrimidinyl)-1H-imidazol-1-yl)-, trans-)

INCHI for HMDB0257516 (Cyclohexanol, 4-(4-(4-fluorophenyl)-5-(2-methoxy-4-pyrimidinyl)-1H-imidazol-1-yl)-, trans-)

Structure for HMDB0257516 (Cyclohexanol, 4-(4-(4-fluorophenyl)-5-(2-methoxy-4-pyrimidinyl)-1H-imidazol-1-yl)-, trans-)

3D Structure for HMDB0257516 (Cyclohexanol, 4-(4-(4-fluorophenyl)-5-(2-methoxy-4-pyrimidinyl)-1H-imidazol-1-yl)-, trans-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra