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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:31:07 UTC

Update Date

2021-09-26 22:57:15 UTC

HMDB ID

HMDB0247513

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1,1-Bis(4-hydroxyphenyl)cyclohexane

Description

1,1-Bis(4-hydroxyphenyl)cyclohexane, also known as bisphenol Z or BPCH CPD, belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Based on a literature review very few articles have been published on 1,1-Bis(4-hydroxyphenyl)cyclohexane. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,1-bis(4-hydroxyphenyl)cyclohexane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,1-Bis(4-hydroxyphenyl)cyclohexane 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

HMDB0247513
     RDKit          3D
1,1-Bis(4-hydroxyphenyl)cyclohexane
 40 42  0  0  0  0  0  0  0  0999 V2000
    3.5593    3.9938    0.1039 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7374    2.8839    0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6566    2.7787    0.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8678    1.6578    0.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1278    0.6235   -0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2260   -0.5584   -0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1395    0.0233   -0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3817    0.8937   -1.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6153    1.4556   -1.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6299    1.1389   -0.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8929    1.6780   -0.8137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4588    0.2924    0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1828   -0.2575    0.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3705   -1.1716    1.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1480   -2.6142    1.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3558   -3.4555    0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2643   -2.6905   -0.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4129   -1.5160   -1.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1912    0.7261   -0.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0022    1.8523   -0.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3597    4.7390    0.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4611    3.5796    1.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0194    1.5975    1.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5577    1.1226   -1.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8036    2.1313   -2.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1784    2.5540   -0.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2404    0.0349    1.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0772   -0.9086    1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4389   -0.9806    1.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2268   -0.6116    2.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8302   -3.0555    2.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8641   -2.8993    1.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6314   -3.5942   -0.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7571   -4.4555    0.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5934   -3.3120   -1.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1279   -2.3185   -0.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7845   -1.1661   -2.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5974   -1.9783   -1.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3631   -0.0875   -1.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8229    1.8744   -1.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
  6 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  5 19  1  0
 19 20  2  0
 20  2  1  0
 18  6  1  0
 13  7  1  0
  1 21  1  0
  3 22  1  0
  4 23  1  0
  8 24  1  0
  9 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
 14 30  1  0
 15 31  1  0
 15 32  1  0
 16 33  1  0
 16 34  1  0
 17 35  1  0
 17 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
M  END

BPZ
  Mrv0541 02241213272D          

 20 22  0  0  0  0            999 V2000
    0.2357    3.1151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2357    2.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4788    1.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4788    1.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9502    1.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9502    1.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2357    0.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2357   -0.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0465   -0.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4838   -1.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0482   -0.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5785   -0.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2963   -1.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5768   -0.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8589    0.7336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6714    0.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2017    0.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0142    0.3881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9195   -0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1071   -0.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  5  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  7  1  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 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  0  0  0  0
 14 20  1  0  0  0  0
 15 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 20 19  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247513

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H20O2/c19-16-8-4-14(5-9-16)18(12-2-1-3-13-18)15-6-10-17(20)11-7-15/h4-11,19-20H,1-3,12-13H2

> <INCHI_KEY>
SDDLEVPIDBLVHC-UHFFFAOYSA-N

> <FORMULA>
C18H20O2

> <MOLECULAR_WEIGHT>
268.3502

> <EXACT_MASS>
268.146329884

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
30.364609931091678

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[1-(4-hydroxyphenyl)cyclohexyl]phenol

> <ALOGPS_LOGP>
4.77

> <JCHEM_LOGP>
4.914955508333334

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.368043646933895

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.759420070857114

> <JCHEM_PKA_STRONGEST_BASIC>
-5.462604261567926

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
91.27590000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[1-(4-hydroxyphenyl)cyclohexyl]phenol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247513
     RDKit          3D
1,1-Bis(4-hydroxyphenyl)cyclohexane
 40 42  0  0  0  0  0  0  0  0999 V2000
    3.5593    3.9938    0.1039 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7374    2.8839    0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6566    2.7787    0.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8678    1.6578    0.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1278    0.6235   -0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2260   -0.5584   -0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1395    0.0233   -0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3817    0.8937   -1.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6153    1.4556   -1.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6299    1.1389   -0.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8929    1.6780   -0.8137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4588    0.2924    0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1828   -0.2575    0.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3705   -1.1716    1.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1480   -2.6142    1.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3558   -3.4555    0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2643   -2.6905   -0.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4129   -1.5160   -1.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1912    0.7261   -0.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0022    1.8523   -0.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3597    4.7390    0.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4611    3.5796    1.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0194    1.5975    1.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5577    1.1226   -1.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8036    2.1313   -2.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1784    2.5540   -0.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2404    0.0349    1.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0772   -0.9086    1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4389   -0.9806    1.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2268   -0.6116    2.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8302   -3.0555    2.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8641   -2.8993    1.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6314   -3.5942   -0.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7571   -4.4555    0.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5934   -3.3120   -1.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1279   -2.3185   -0.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7845   -1.1661   -2.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5974   -1.9783   -1.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3631   -0.0875   -1.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8229    1.8744   -1.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
  6 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  5 19  1  0
 19 20  2  0
 20  2  1  0
 18  6  1  0
 13  7  1  0
  1 21  1  0
  3 22  1  0
  4 23  1  0
  8 24  1  0
  9 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
 14 30  1  0
 15 31  1  0
 15 32  1  0
 16 33  1  0
 16 34  1  0
 17 35  1  0
 17 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: BPZ                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       0.440   5.815   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.440   4.275   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.894   3.505   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.894   1.965   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.774   3.505   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.774   1.965   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.440   1.195   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.440  -0.345   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.087  -1.792   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.903  -2.972   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.957  -0.078   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.947  -1.258   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.420  -2.705   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.077  -0.078   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.603   1.369   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.120   1.637   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.110   0.457   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -5.627   0.724   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -3.583  -0.990   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.067  -1.258   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    5    3                                                  
CONECT    3    2    4                                                       
CONECT    4    3    7                                                       
CONECT    5    2    6                                                       
CONECT    6    5    7                                                       
CONECT    7    4    6    8                                                  
CONECT    8    7   14   11    9                                             
CONECT    9    8   10                                                       
CONECT   10    9   13                                                       
CONECT   11    8   12                                                       
CONECT   12   11   13                                                       
CONECT   13   10   12                                                       
CONECT   14    8   20   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   14   19                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   44    0
END

COMPND    HMDB0247513
HETATM    1  O1  UNL     1       3.559   3.994   0.104  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.737   2.884   0.079  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.657   2.779   0.939  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.868   1.658   0.878  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.128   0.623  -0.028  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.226  -0.558  -0.023  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.140   0.023  -0.202  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.382   0.894  -1.277  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.615   1.456  -1.503  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.630   1.139  -0.632  1.00  0.00           C  
HETATM   11  O2  UNL     1      -4.893   1.678  -0.814  1.00  0.00           O  
HETATM   12  C10 UNL     1      -3.459   0.292   0.441  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.183  -0.257   0.632  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.370  -1.172   1.332  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.148  -2.614   1.467  1.00  0.00           C  
HETATM   16  C14 UNL     1       0.356  -3.455   0.254  1.00  0.00           C  
HETATM   17  C15 UNL     1       1.264  -2.691  -0.687  1.00  0.00           C  
HETATM   18  C16 UNL     1       0.413  -1.516  -1.145  1.00  0.00           C  
HETATM   19  C17 UNL     1       2.191   0.726  -0.874  1.00  0.00           C  
HETATM   20  C18 UNL     1       3.002   1.852  -0.829  1.00  0.00           C  
HETATM   21  H1  UNL     1       3.360   4.739   0.768  1.00  0.00           H  
HETATM   22  H2  UNL     1       1.461   3.580   1.634  1.00  0.00           H  
HETATM   23  H3  UNL     1       0.019   1.597   1.569  1.00  0.00           H  
HETATM   24  H4  UNL     1      -0.558   1.123  -1.946  1.00  0.00           H  
HETATM   25  H5  UNL     1      -2.804   2.131  -2.337  1.00  0.00           H  
HETATM   26  H6  UNL     1      -5.178   2.554  -0.396  1.00  0.00           H  
HETATM   27  H7  UNL     1      -4.240   0.035   1.130  1.00  0.00           H  
HETATM   28  H8  UNL     1      -2.077  -0.909   1.460  1.00  0.00           H  
HETATM   29  H9  UNL     1       1.439  -0.981   1.694  1.00  0.00           H  
HETATM   30  H10 UNL     1      -0.227  -0.612   2.073  1.00  0.00           H  
HETATM   31  H11 UNL     1       0.830  -3.055   2.262  1.00  0.00           H  
HETATM   32  H12 UNL     1      -0.864  -2.899   1.881  1.00  0.00           H  
HETATM   33  H13 UNL     1      -0.631  -3.594  -0.255  1.00  0.00           H  
HETATM   34  H14 UNL     1       0.757  -4.455   0.500  1.00  0.00           H  
HETATM   35  H15 UNL     1       1.593  -3.312  -1.541  1.00  0.00           H  
HETATM   36  H16 UNL     1       2.128  -2.318  -0.072  1.00  0.00           H  
HETATM   37  H17 UNL     1       0.785  -1.166  -2.086  1.00  0.00           H  
HETATM   38  H18 UNL     1      -0.597  -1.978  -1.376  1.00  0.00           H  
HETATM   39  H19 UNL     1       2.363  -0.088  -1.553  1.00  0.00           H  
HETATM   40  H20 UNL     1       3.823   1.874  -1.521  1.00  0.00           H  
CONECT    1    2   21
CONECT    2    3    3   20
CONECT    3    4   22
CONECT    4    5    5   23
CONECT    5    6   19
CONECT    6    7   14   18
CONECT    7    8    8   13
CONECT    8    9   24
CONECT    9   10   10   25
CONECT   10   11   12
CONECT   11   26
CONECT   12   13   13   27
CONECT   13   28
CONECT   14   15   29   30
CONECT   15   16   31   32
CONECT   16   17   33   34
CONECT   17   18   35   36
CONECT   18   37   38
CONECT   19   20   20   39
CONECT   20   40
END

HMDB0247513
     RDKit          3D
1,1-Bis(4-hydroxyphenyl)cyclohexane
 40 42  0  0  0  0  0  0  0  0999 V2000
    3.5593    3.9938    0.1039 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7374    2.8839    0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6566    2.7787    0.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8678    1.6578    0.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1278    0.6235   -0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2260   -0.5584   -0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1395    0.0233   -0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3817    0.8937   -1.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6153    1.4556   -1.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6299    1.1389   -0.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8929    1.6780   -0.8137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4588    0.2924    0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1828   -0.2575    0.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3705   -1.1716    1.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1480   -2.6142    1.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3558   -3.4555    0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2643   -2.6905   -0.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4129   -1.5160   -1.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1912    0.7261   -0.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0022    1.8523   -0.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3597    4.7390    0.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4611    3.5796    1.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0194    1.5975    1.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5577    1.1226   -1.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8036    2.1313   -2.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1784    2.5540   -0.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2404    0.0349    1.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0772   -0.9086    1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4389   -0.9806    1.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2268   -0.6116    2.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8302   -3.0555    2.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8641   -2.8993    1.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6314   -3.5942   -0.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7571   -4.4555    0.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5934   -3.3120   -1.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1279   -2.3185   -0.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7845   -1.1661   -2.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5974   -1.9783   -1.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3631   -0.0875   -1.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8229    1.8744   -1.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
  6 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  5 19  1  0
 19 20  2  0
 20  2  1  0
 18  6  1  0
 13  7  1  0
  1 21  1  0
  3 22  1  0
  4 23  1  0
  8 24  1  0
  9 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
 14 30  1  0
 15 31  1  0
 15 32  1  0
 16 33  1  0
 16 34  1  0
 17 35  1  0
 17 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Bisphenol Z	HMDB
BPCH CPD	HMDB
1,1-Bis(4-hydroxyphenyl)cyclohexane	MeSH

Chemical Formula

C₁₈H₂₀O₂

Average Molecular Weight

268.3502

Monoisotopic Molecular Weight

268.146329884

IUPAC Name

4-[1-(4-hydroxyphenyl)cyclohexyl]phenol

Traditional Name

4-[1-(4-hydroxyphenyl)cyclohexyl]phenol

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C18H20O2/c19-16-8-4-14(5-9-16)18(12-2-1-3-13-18)15-6-10-17(20)11-7-15/h4-11,19-20H,1-3,12-13H2

InChI Key

SDDLEVPIDBLVHC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Cyclohexylphenol
1-hydroxy-2-unsubstituted benzenoid
Phenol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.77	ALOGPS
logP	4.91	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	9.76	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	91.28 m³·mol⁻¹	ChemAxon
Polarizability	30.36 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	170.35	30932474
DeepCCS	[M-H]-	167.993	30932474
DeepCCS	[M-2H]-	200.879	30932474
DeepCCS	[M+Na]+	176.444	30932474
AllCCS	[M+H]+	165.4	32859911
AllCCS	[M+H-H2O]+	161.8	32859911
AllCCS	[M+NH4]+	168.8	32859911
AllCCS	[M+Na]+	169.7	32859911
AllCCS	[M-H]-	170.4	32859911
AllCCS	[M+Na-2H]-	170.2	32859911
AllCCS	[M+HCOO]-	170.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	16.6031 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.87 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2454.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	449.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	209.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	237.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	493.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	873.1 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	695.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	109.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1660.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	543.1 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	1437.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	579.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	432.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	493.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	208.9 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	25.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,1-Bis(4-hydroxyphenyl)cyclohexane	OC1=CC=C(C=C1)C1(CCCCC1)C1=CC=C(O)C=C1	2834.3	Standard polar	33892256
1,1-Bis(4-hydroxyphenyl)cyclohexane	OC1=CC=C(C=C1)C1(CCCCC1)C1=CC=C(O)C=C1	2494.5	Standard non polar	33892256
1,1-Bis(4-hydroxyphenyl)cyclohexane	OC1=CC=C(C=C1)C1(CCCCC1)C1=CC=C(O)C=C1	2628.9	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 - 1,1-Bis(4-hydroxyphenyl)cyclohexane GC-MS (Non-derivatized) - 70eV, Positive	splash10-004j-2590000000-2169f15539f2466803b6	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,1-Bis(4-hydroxyphenyl)cyclohexane GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,1-Bis(4-hydroxyphenyl)cyclohexane GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,1-Bis(4-hydroxyphenyl)cyclohexane GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,1-Bis(4-hydroxyphenyl)cyclohexane GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,1-Bis(4-hydroxyphenyl)cyclohexane GC-MS (TBDMS_2_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 - 1,1-Bis(4-hydroxyphenyl)cyclohexane 10V, Positive-QTOF	splash10-014i-0090000000-764a189f10d34ce87266	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Bis(4-hydroxyphenyl)cyclohexane 20V, Positive-QTOF	splash10-014j-2390000000-d59173cba6a70b926476	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Bis(4-hydroxyphenyl)cyclohexane 40V, Positive-QTOF	splash10-0002-6950000000-77bb4da82d9257b83215	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Bis(4-hydroxyphenyl)cyclohexane 10V, Negative-QTOF	splash10-014i-0090000000-4618cdae6de97de29446	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Bis(4-hydroxyphenyl)cyclohexane 20V, Negative-QTOF	splash10-014i-0090000000-ae348f00f1a1fd0dd8c5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Bis(4-hydroxyphenyl)cyclohexane 40V, Negative-QTOF	splash10-000f-5390000000-995b2444240ad9096ec9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Bis(4-hydroxyphenyl)cyclohexane 10V, Positive-QTOF	splash10-014i-0090000000-f0aa14a924686f882f2e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Bis(4-hydroxyphenyl)cyclohexane 20V, Positive-QTOF	splash10-016r-0590000000-a7cad8f34443f6a250e2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Bis(4-hydroxyphenyl)cyclohexane 40V, Positive-QTOF	splash10-0002-0920000000-9ed510a923ee7d34dfec	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Bis(4-hydroxyphenyl)cyclohexane 10V, Negative-QTOF	splash10-014i-2090000000-90e45f4d23e68b46b5d1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Bis(4-hydroxyphenyl)cyclohexane 20V, Negative-QTOF	splash10-014i-0090000000-63f00a52b2400e24a685	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Bis(4-hydroxyphenyl)cyclohexane 40V, Negative-QTOF	splash10-00kf-4390000000-01256485af997fc91778	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

DB07485

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

202599

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

232446

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 1,1-Bis(4-hydroxyphenyl)cyclohexane (HMDB0247513)

MOL for HMDB0247513 (1,1-Bis(4-hydroxyphenyl)cyclohexane)

3D MOL for HMDB0247513 (1,1-Bis(4-hydroxyphenyl)cyclohexane)

3D SDF for HMDB0247513 (1,1-Bis(4-hydroxyphenyl)cyclohexane)

3D-SDF for HMDB0247513 (1,1-Bis(4-hydroxyphenyl)cyclohexane)

PDB for HMDB0247513 (1,1-Bis(4-hydroxyphenyl)cyclohexane)

3D PDB for HMDB0247513 (1,1-Bis(4-hydroxyphenyl)cyclohexane)

SMILES for HMDB0247513 (1,1-Bis(4-hydroxyphenyl)cyclohexane)

INCHI for HMDB0247513 (1,1-Bis(4-hydroxyphenyl)cyclohexane)

Structure for HMDB0247513 (1,1-Bis(4-hydroxyphenyl)cyclohexane)

3D Structure for HMDB0247513 (1,1-Bis(4-hydroxyphenyl)cyclohexane)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra