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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:44:05 UTC

Update Date

2021-09-26 22:57:31 UTC

HMDB ID

HMDB0247678

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-Hydroxycyclohexyl phenyl ketone

Description

1-Hydroxycyclohexyl phenyl ketone, also known as 1-HCHPK, belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. Based on a literature review a significant number of articles have been published on 1-Hydroxycyclohexyl phenyl ketone. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-hydroxycyclohexyl phenyl ketone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Hydroxycyclohexyl phenyl ketone 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

HMDB0247678
     RDKit          3D
1-Hydroxycyclohexyl phenyl ketone
 31 32  0  0  0  0  0  0  0  0999 V2000
    0.3782   -0.7897    1.9596 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5430   -0.2907    0.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9255   -0.1961    0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9523   -0.6264    1.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2739   -0.5623    0.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6748   -0.0612   -0.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6855    0.3683   -1.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3382    0.2950   -0.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6666    0.0830    0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4475    0.6053   -1.1620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5204    1.0710    0.8834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9673    0.6440    0.9410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4614    0.3067   -0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6217   -0.7778   -1.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5304   -1.1853   -0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6937   -1.0279    2.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0771   -0.8949    1.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7086    0.0027   -0.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9452    0.7754   -2.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6354    0.6487   -1.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    1.3000   -1.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1288    1.2198    1.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4981    2.0636    0.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1498   -0.1882    1.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5636    1.5405    1.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5063   -0.0738   -0.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5086    1.2122   -1.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1205   -0.3594   -1.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2451   -1.6432   -1.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8990   -1.5741    0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8692   -1.8852   -0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  2  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  8  3  1  0
 15  9  1  0
  4 16  1  0
  5 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
 10 21  1  0
 11 22  1  0
 11 23  1  0
 12 24  1  0
 12 25  1  0
 13 26  1  0
 13 27  1  0
 14 28  1  0
 14 29  1  0
 15 30  1  0
 15 31  1  0
M  END


  Mrv1572004191604312D          

 15 16  0  0  0  0            999 V2000
    3.5753    2.0523    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
    3.1381    2.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1880    1.3239    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
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3136    2.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3635    1.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9263    1.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6646    2.6656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272    1.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  2  0  0  0  0
 15 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247678

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1(CCCCC1)C(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H16O2/c14-12(11-7-3-1-4-8-11)13(15)9-5-2-6-10-13/h1,3-4,7-8,15H,2,5-6,9-10H2

> <INCHI_KEY>
QNODIIQQMGDSEF-UHFFFAOYSA-N

> <FORMULA>
C13H16O2

> <MOLECULAR_WEIGHT>
204.269

> <EXACT_MASS>
204.115029755

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
22.52543828283332

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-benzoylcyclohexan-1-ol

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
2.741062969333334

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.978443621225367

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6830287600760236

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
59.217000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-benzoylcyclohexan-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0247678
     RDKit          3D
1-Hydroxycyclohexyl phenyl ketone
 31 32  0  0  0  0  0  0  0  0999 V2000
    0.3782   -0.7897    1.9596 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5430   -0.2907    0.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9255   -0.1961    0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9523   -0.6264    1.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2739   -0.5623    0.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6748   -0.0612   -0.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6855    0.3683   -1.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3382    0.2950   -0.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6666    0.0830    0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4475    0.6053   -1.1620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5204    1.0710    0.8834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9673    0.6440    0.9410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4614    0.3067   -0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6217   -0.7778   -1.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5304   -1.1853   -0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6937   -1.0279    2.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0771   -0.8949    1.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7086    0.0027   -0.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9452    0.7754   -2.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6354    0.6487   -1.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    1.3000   -1.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1288    1.2198    1.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4981    2.0636    0.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1498   -0.1882    1.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5636    1.5405    1.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5063   -0.0738   -0.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5086    1.2122   -1.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1205   -0.3594   -1.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2451   -1.6432   -1.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8990   -1.5741    0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8692   -1.8852   -0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  2  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  8  3  1  0
 15  9  1  0
  4 16  1  0
  5 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
 10 21  1  0
 11 22  1  0
 11 23  1  0
 12 24  1  0
 12 25  1  0
 13 26  1  0
 13 27  1  0
 14 28  1  0
 14 29  1  0
 15 30  1  0
 15 31  1  0
M  END

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0       6.674   3.831   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.858   5.137   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.951   2.471   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.319   5.083   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.412   2.417   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.596   3.723   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.057   3.670   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.241   4.976   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       0.611   3.670   0.000  0.00  0.00           O+0
CONECT    1    3    4                                                       
CONECT    2    5    6                                                       
CONECT    3    1    7                                                       
CONECT    4    1    8                                                       
CONECT    5    2    9                                                       
CONECT    6    2   10                                                       
CONECT    7    3   11                                                       
CONECT    8    4   11                                                       
CONECT    9    5   13                                                       
CONECT   10    6   13                                                       
CONECT   11    7    8   12                                                  
CONECT   12   11   13   14                                                  
CONECT   13    9   10   12   15                                             
CONECT   14   12                                                            
CONECT   15   13                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

COMPND    HMDB0247678
HETATM    1  O1  UNL     1       0.378  -0.790   1.960  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.543  -0.291   0.774  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.925  -0.196   0.346  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.952  -0.626   1.193  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.274  -0.562   0.845  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.675  -0.061  -0.381  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.685   0.368  -1.232  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.338   0.295  -0.859  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.667   0.083   0.086  1.00  0.00           C  
HETATM   10  O2  UNL     1      -0.447   0.605  -1.162  1.00  0.00           O  
HETATM   11  C9  UNL     1      -1.520   1.071   0.883  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.967   0.644   0.941  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.461   0.307  -0.461  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.622  -0.778  -1.092  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.530  -1.185  -0.125  1.00  0.00           C  
HETATM   16  H1  UNL     1       2.694  -1.028   2.166  1.00  0.00           H  
HETATM   17  H2  UNL     1       5.077  -0.895   1.498  1.00  0.00           H  
HETATM   18  H3  UNL     1       5.709   0.003  -0.685  1.00  0.00           H  
HETATM   19  H4  UNL     1       3.945   0.775  -2.218  1.00  0.00           H  
HETATM   20  H5  UNL     1       1.635   0.649  -1.577  1.00  0.00           H  
HETATM   21  H6  UNL     1      -1.127   1.300  -1.344  1.00  0.00           H  
HETATM   22  H7  UNL     1      -1.129   1.220   1.898  1.00  0.00           H  
HETATM   23  H8  UNL     1      -1.498   2.064   0.379  1.00  0.00           H  
HETATM   24  H9  UNL     1      -3.150  -0.188   1.644  1.00  0.00           H  
HETATM   25  H10 UNL     1      -3.564   1.541   1.252  1.00  0.00           H  
HETATM   26  H11 UNL     1      -4.506  -0.074  -0.370  1.00  0.00           H  
HETATM   27  H12 UNL     1      -3.509   1.212  -1.071  1.00  0.00           H  
HETATM   28  H13 UNL     1      -2.121  -0.359  -1.988  1.00  0.00           H  
HETATM   29  H14 UNL     1      -3.245  -1.643  -1.395  1.00  0.00           H  
HETATM   30  H15 UNL     1      -1.899  -1.574   0.823  1.00  0.00           H  
HETATM   31  H16 UNL     1      -0.869  -1.885  -0.671  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    9
CONECT    3    4    4    8
CONECT    4    5   16
CONECT    5    6    6   17
CONECT    6    7   18
CONECT    7    8    8   19
CONECT    8   20
CONECT    9   10   11   15
CONECT   10   21
CONECT   11   12   22   23
CONECT   12   13   24   25
CONECT   13   14   26   27
CONECT   14   15   28   29
CONECT   15   30   31
END

HMDB0247678
     RDKit          3D
1-Hydroxycyclohexyl phenyl ketone
 31 32  0  0  0  0  0  0  0  0999 V2000
    0.3782   -0.7897    1.9596 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5430   -0.2907    0.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9255   -0.1961    0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9523   -0.6264    1.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2739   -0.5623    0.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6748   -0.0612   -0.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6855    0.3683   -1.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3382    0.2950   -0.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6666    0.0830    0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4475    0.6053   -1.1620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5204    1.0710    0.8834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9673    0.6440    0.9410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4614    0.3067   -0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6217   -0.7778   -1.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5304   -1.1853   -0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6937   -1.0279    2.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0771   -0.8949    1.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7086    0.0027   -0.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9452    0.7754   -2.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6354    0.6487   -1.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    1.3000   -1.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1288    1.2198    1.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4981    2.0636    0.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1498   -0.1882    1.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5636    1.5405    1.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5063   -0.0738   -0.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5086    1.2122   -1.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1205   -0.3594   -1.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2451   -1.6432   -1.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8990   -1.5741    0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8692   -1.8852   -0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  2  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  8  3  1  0
 15  9  1  0
  4 16  1  0
  5 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
 10 21  1  0
 11 22  1  0
 11 23  1  0
 12 24  1  0
 12 25  1  0
 13 26  1  0
 13 27  1  0
 14 28  1  0
 14 29  1  0
 15 30  1  0
 15 31  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-HCHPK	MeSH

Chemical Formula

C₁₃H₁₆O₂

Average Molecular Weight

204.269

Monoisotopic Molecular Weight

204.115029755

IUPAC Name

1-benzoylcyclohexan-1-ol

Traditional Name

1-benzoylcyclohexan-1-ol

CAS Registry Number

Not Available

SMILES

OC1(CCCCC1)C(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C13H16O2/c14-12(11-7-3-1-4-8-11)13(15)9-5-2-6-10-13/h1,3-4,7-8,15H,2,5-6,9-10H2

InChI Key

QNODIIQQMGDSEF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Aryl alkyl ketone
Benzoyl
Cyclohexanol
Benzenoid
Monocyclic benzene moiety
Tertiary alcohol
Cyclic alcohol
Alpha-hydroxy ketone
Organic oxide
Hydrocarbon derivative
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

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	2.04	ALOGPS
logP	2.74	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	12.98	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	59.22 m³·mol⁻¹	ChemAxon
Polarizability	22.53 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	148.115	30932474
DeepCCS	[M-H]-	145.757	30932474
DeepCCS	[M-2H]-	180.832	30932474
DeepCCS	[M+Na]+	155.996	30932474
AllCCS	[M+H]+	147.5	32859911
AllCCS	[M+H-H2O]+	143.3	32859911
AllCCS	[M+NH4]+	151.5	32859911
AllCCS	[M+Na]+	152.6	32859911
AllCCS	[M-H]-	151.7	32859911
AllCCS	[M+Na-2H]-	152.0	32859911
AllCCS	[M+HCOO]-	152.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Hydroxycyclohexyl phenyl ketone	OC1(CCCCC1)C(=O)C1=CC=CC=C1	2338.0	Standard polar	33892256
1-Hydroxycyclohexyl phenyl ketone	OC1(CCCCC1)C(=O)C1=CC=CC=C1	1709.5	Standard non polar	33892256
1-Hydroxycyclohexyl phenyl ketone	OC1(CCCCC1)C(=O)C1=CC=CC=C1	1688.8	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 - 1-Hydroxycyclohexyl phenyl ketone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-8900000000-fa46822ec365f9384cf7	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Hydroxycyclohexyl phenyl ketone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Hydroxycyclohexyl phenyl ketone GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Hydroxycyclohexyl phenyl ketone GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	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 - 1-Hydroxycyclohexyl phenyl ketone 10V, Positive-QTOF	splash10-0a4i-2390000000-10bfd8ba9282fca7aaa9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxycyclohexyl phenyl ketone 20V, Positive-QTOF	splash10-0a4i-5930000000-14a1ed04ea33262ca0dd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxycyclohexyl phenyl ketone 40V, Positive-QTOF	splash10-052f-9100000000-b905ea811c5856d73aca	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxycyclohexyl phenyl ketone 10V, Negative-QTOF	splash10-0udi-1090000000-30106980441f26d681b9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxycyclohexyl phenyl ketone 20V, Negative-QTOF	splash10-0udi-7590000000-1b769a35d8c22e8867d6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxycyclohexyl phenyl ketone 40V, Negative-QTOF	splash10-004j-9400000000-34153d1b3c6360405c52	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxycyclohexyl phenyl ketone 10V, Positive-QTOF	splash10-052r-0930000000-018b4c8548af8eefb253	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxycyclohexyl phenyl ketone 20V, Positive-QTOF	splash10-0569-9700000000-69e6f9f05e44986f2a9a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxycyclohexyl phenyl ketone 40V, Positive-QTOF	splash10-004i-9200000000-3aa2298bdfcedfbca451	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxycyclohexyl phenyl ketone 10V, Negative-QTOF	splash10-0udi-0090000000-7f5adf74d70ecbe2137c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxycyclohexyl phenyl ketone 20V, Negative-QTOF	splash10-0ug0-6980000000-399bcf63b6b1bf5c74b1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxycyclohexyl phenyl ketone 40V, Negative-QTOF	splash10-0ufr-8190000000-2d88ea0321fb8d5542a2	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

63536

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

70355

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 1-Hydroxycyclohexyl phenyl ketone (HMDB0247678)

MOL for HMDB0247678 (1-Hydroxycyclohexyl phenyl ketone)

3D MOL for HMDB0247678 (1-Hydroxycyclohexyl phenyl ketone)

3D SDF for HMDB0247678 (1-Hydroxycyclohexyl phenyl ketone)

3D-SDF for HMDB0247678 (1-Hydroxycyclohexyl phenyl ketone)

PDB for HMDB0247678 (1-Hydroxycyclohexyl phenyl ketone)

3D PDB for HMDB0247678 (1-Hydroxycyclohexyl phenyl ketone)

SMILES for HMDB0247678 (1-Hydroxycyclohexyl phenyl ketone)

INCHI for HMDB0247678 (1-Hydroxycyclohexyl phenyl ketone)

Structure for HMDB0247678 (1-Hydroxycyclohexyl phenyl ketone)

3D Structure for HMDB0247678 (1-Hydroxycyclohexyl phenyl ketone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra