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enzymes (21) Show 21 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:00:51 UTC

Update Date

2023-02-21 17:18:07 UTC

HMDB ID

HMDB0014018

Secondary Accession Numbers

HMDB14018

Metabolite Identification

Common Name

4-Hydroxypropofol

Description

4-Hydroxypropofol belongs to the class of organic compounds known as cumenes. These are aromatic compounds containing a prop-2-ylbenzene moiety. 4-Hydroxypropofol is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on 4-Hydroxypropofol.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0014018
     RDKit          3D
4-Hydroxypropofol
 32 32  0  0  0  0  0  0  0  0999 V2000
    3.1213   -1.2804    0.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4423   -0.6935   -0.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5440    0.4300   -0.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2361    0.0486    0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094    1.4147    0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0283    2.1246    0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0501    3.5202    0.2856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1606    1.4694    0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1972    0.0869    0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4825   -0.6431    0.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5629    0.3413    0.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9088   -1.4248   -0.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0105   -0.5942    0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0235   -1.9727    0.0927 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7352   -2.1339    0.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4015   -1.7230    1.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8048   -0.6271    1.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4423   -1.3082   -1.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2916    0.9685   -1.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5283   -0.1081   -0.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7066    1.0284    0.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    2.0300    0.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0631    4.0067   -0.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1184    2.0174    0.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3924   -1.3812    1.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7704    1.0171    0.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4838   -0.2666    1.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2777    0.9512    1.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9234   -1.0317   -1.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2375   -1.3076   -1.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1317   -2.5002   -0.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8974   -2.4586    0.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  9 13  2  0
 13 14  1  0
 13  4  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  5 22  1  0
  7 23  1  0
  8 24  1  0
 10 25  1  0
 11 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
 12 31  1  0
 14 32  1  0
M  END


  Mrv0541 06191310402D          

 14 14  0  0  0  0            999 V2000
    8.7175   -2.1725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1464   -2.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2885   -2.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4320   -3.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0031   -3.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7175   -2.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4320   -4.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0031   -4.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8610   -3.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1464   -2.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5740   -3.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2885   -2.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7175   -4.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7175   -5.4725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  7 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014018

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1=CC(O)=CC(C(C)C)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H18O2/c1-7(2)10-5-9(13)6-11(8(3)4)12(10)14/h5-8,13-14H,1-4H3

> <INCHI_KEY>
UFWIJKBKROBWTG-UHFFFAOYSA-N

> <FORMULA>
C12H18O2

> <MOLECULAR_WEIGHT>
194.2701

> <EXACT_MASS>
194.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
22.55327034673121

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6-bis(propan-2-yl)benzene-1,4-diol

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
3.856133474

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.263250323206451

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.093601555848126

> <JCHEM_PKA_STRONGEST_BASIC>
-5.39339857114953

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
58.401399999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-diisopropylbenzene-1,4-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0014018
     RDKit          3D
4-Hydroxypropofol
 32 32  0  0  0  0  0  0  0  0999 V2000
    3.1213   -1.2804    0.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4423   -0.6935   -0.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5440    0.4300   -0.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2361    0.0486    0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094    1.4147    0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0283    2.1246    0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0501    3.5202    0.2856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1606    1.4694    0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1972    0.0869    0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4825   -0.6431    0.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5629    0.3413    0.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9088   -1.4248   -0.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0105   -0.5942    0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0235   -1.9727    0.0927 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7352   -2.1339    0.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4015   -1.7230    1.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8048   -0.6271    1.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4423   -1.3082   -1.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2916    0.9685   -1.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5283   -0.1081   -0.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7066    1.0284    0.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    2.0300    0.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0631    4.0067   -0.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1184    2.0174    0.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3924   -1.3812    1.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7704    1.0171    0.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4838   -0.2666    1.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2777    0.9512    1.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9234   -1.0317   -1.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2375   -1.3076   -1.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1317   -2.5002   -0.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8974   -2.4586    0.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  9 13  2  0
 13 14  1  0
 13  4  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  5 22  1  0
  7 23  1  0
  8 24  1  0
 10 25  1  0
 11 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
 12 31  1  0
 14 32  1  0
M  END

HEADER    PROTEIN                                 19-JUN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-13         0                                  
HETATM    1  O   UNK     0      16.273  -4.055   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      18.940  -5.595   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.605  -5.595   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.606  -6.365   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.939  -6.365   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.273  -5.595   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.606  -7.905   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.939  -7.905   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.274  -6.365   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.940  -4.055   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.271  -6.365   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.605  -4.055   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.273  -8.675   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      16.273 -10.215   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    4    9   10                                                  
CONECT    3    5   11   12                                                  
CONECT    4    2    6    7                                                  
CONECT    5    3    6    8                                                  
CONECT    6    1    4    5                                                  
CONECT    7    4   13                                                       
CONECT    8    5   13                                                       
CONECT    9    2                                                            
CONECT   10    2                                                            
CONECT   11    3                                                            
CONECT   12    3                                                            
CONECT   13    7    8   14                                                  
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0014018
HETATM    1  C1  UNL     1       3.121  -1.280   0.977  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.442  -0.693  -0.261  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.544   0.430  -0.588  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.236   0.049   0.036  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.209   1.415   0.092  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.028   2.125   0.243  1.00  0.00           C  
HETATM    7  O1  UNL     1       0.050   3.520   0.286  1.00  0.00           O  
HETATM    8  C7  UNL     1      -1.161   1.469   0.345  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.197   0.087   0.294  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.482  -0.643   0.474  1.00  0.00           C  
HETATM   11  C10 UNL     1      -3.563   0.341   0.860  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.909  -1.425  -0.733  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.010  -0.594   0.141  1.00  0.00           C  
HETATM   14  O2  UNL     1      -0.024  -1.973   0.093  1.00  0.00           O  
HETATM   15  H1  UNL     1       3.735  -2.134   0.564  1.00  0.00           H  
HETATM   16  H2  UNL     1       2.401  -1.723   1.687  1.00  0.00           H  
HETATM   17  H3  UNL     1       3.805  -0.627   1.522  1.00  0.00           H  
HETATM   18  H4  UNL     1       2.442  -1.308  -1.140  1.00  0.00           H  
HETATM   19  H5  UNL     1       3.292   0.968  -1.481  1.00  0.00           H  
HETATM   20  H6  UNL     1       4.528  -0.108  -0.717  1.00  0.00           H  
HETATM   21  H7  UNL     1       3.707   1.028   0.351  1.00  0.00           H  
HETATM   22  H8  UNL     1       2.100   2.030   0.015  1.00  0.00           H  
HETATM   23  H9  UNL     1      -0.063   4.007  -0.637  1.00  0.00           H  
HETATM   24  H10 UNL     1      -2.118   2.017   0.477  1.00  0.00           H  
HETATM   25  H11 UNL     1      -2.392  -1.381   1.305  1.00  0.00           H  
HETATM   26  H12 UNL     1      -3.770   1.017   0.014  1.00  0.00           H  
HETATM   27  H13 UNL     1      -4.484  -0.267   1.087  1.00  0.00           H  
HETATM   28  H14 UNL     1      -3.278   0.951   1.729  1.00  0.00           H  
HETATM   29  H15 UNL     1      -3.923  -1.032  -1.089  1.00  0.00           H  
HETATM   30  H16 UNL     1      -2.238  -1.308  -1.607  1.00  0.00           H  
HETATM   31  H17 UNL     1      -3.132  -2.500  -0.487  1.00  0.00           H  
HETATM   32  H18 UNL     1      -0.897  -2.459   0.189  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    4   18
CONECT    3   19   20   21
CONECT    4    5    5   13
CONECT    5    6   22
CONECT    6    7    8    8
CONECT    7   23
CONECT    8    9   24
CONECT    9   10   13   13
CONECT   10   11   12   25
CONECT   11   26   27   28
CONECT   12   29   30   31
CONECT   13   14
CONECT   14   32
END

HMDB0014018
     RDKit          3D
4-Hydroxypropofol
 32 32  0  0  0  0  0  0  0  0999 V2000
    3.1213   -1.2804    0.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4423   -0.6935   -0.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5440    0.4300   -0.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2361    0.0486    0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094    1.4147    0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0283    2.1246    0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0501    3.5202    0.2856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1606    1.4694    0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1972    0.0869    0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4825   -0.6431    0.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5629    0.3413    0.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9088   -1.4248   -0.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0105   -0.5942    0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0235   -1.9727    0.0927 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7352   -2.1339    0.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4015   -1.7230    1.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8048   -0.6271    1.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4423   -1.3082   -1.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2916    0.9685   -1.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5283   -0.1081   -0.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7066    1.0284    0.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    2.0300    0.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0631    4.0067   -0.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1184    2.0174    0.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3924   -1.3812    1.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7704    1.0171    0.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4838   -0.2666    1.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2777    0.9512    1.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9234   -1.0317   -1.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2375   -1.3076   -1.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1317   -2.5002   -0.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8974   -2.4586    0.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  9 13  2  0
 13 14  1  0
 13  4  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  5 22  1  0
  7 23  1  0
  8 24  1  0
 10 25  1  0
 11 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
 12 31  1  0
 14 32  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,6-Bis(1-methylethyl)-1,4-benzenediol	ChEBI
2,6-Bis(propan-2-yl)benzene-1,4-diol	ChEBI
2,6-Diisopropyl-1,4-benzenediol	ChEBI
2,6-Diisopropylbenzene-1,4-diol	ChEBI
2,6-Diisopropylhydroquinone	ChEBI

Chemical Formula

C₁₂H₁₈O₂

Average Molecular Weight

194.2701

Monoisotopic Molecular Weight

194.13067982

IUPAC Name

2,6-bis(propan-2-yl)benzene-1,4-diol

Traditional Name

2,6-diisopropylbenzene-1,4-diol

CAS Registry Number

Not Available

SMILES

CC(C)C1=CC(O)=CC(C(C)C)=C1O

InChI Identifier

InChI=1S/C12H18O2/c1-7(2)10-5-9(13)6-11(8(3)4)12(10)14/h5-8,13-14H,1-4H3

InChI Key

UFWIJKBKROBWTG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cumenes. These are aromatic compounds containing a prop-2-ylbenzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Cumenes

Direct Parent

Cumenes

Alternative Parents

Substituents

Phenylpropane
Cumene
Hydroquinone
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

Cellular substructure

Extracellular (HMDB: HMDB0014018)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Organ

Liver (HMDB: HMDB0014018)
Kidney (HMDB: HMDB0014018)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

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
Water Solubility	0.99 g/L	ALOGPS
logP	2.99	ALOGPS
logP	3.86	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	10.09	ChemAxon
pKa (Strongest Basic)	-5.4	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	58.4 m³·mol⁻¹	ChemAxon
Polarizability	22.55 Å³	ChemAxon
Number of Rings	1	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
DarkChem	[M+H]+	145.259	31661259
DarkChem	[M-H]-	141.595	31661259
DeepCCS	[M+H]+	150.477	30932474
DeepCCS	[M-H]-	148.119	30932474
DeepCCS	[M-2H]-	182.776	30932474
DeepCCS	[M+Na]+	158.311	30932474
AllCCS	[M+H]+	142.1	32859911
AllCCS	[M+H-H2O]+	138.0	32859911
AllCCS	[M+NH4]+	145.9	32859911
AllCCS	[M+Na]+	147.0	32859911
AllCCS	[M-H]-	146.8	32859911
AllCCS	[M+Na-2H]-	147.7	32859911
AllCCS	[M+HCOO]-	148.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Hydroxypropofol	CC(C)C1=CC(O)=CC(C(C)C)=C1O	2292.8	Standard polar	33892256
4-Hydroxypropofol	CC(C)C1=CC(O)=CC(C(C)C)=C1O	1562.0	Standard non polar	33892256
4-Hydroxypropofol	CC(C)C1=CC(O)=CC(C(C)C)=C1O	1664.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Hydroxypropofol,1TMS,isomer #1	CC(C)C1=CC(O[Si](C)(C)C)=CC(C(C)C)=C1O	1572.6	Semi standard non polar	33892256
4-Hydroxypropofol,1TMS,isomer #2	CC(C)C1=CC(O)=CC(C(C)C)=C1O[Si](C)(C)C	1652.6	Semi standard non polar	33892256
4-Hydroxypropofol,2TMS,isomer #1	CC(C)C1=CC(O[Si](C)(C)C)=CC(C(C)C)=C1O[Si](C)(C)C	1636.7	Semi standard non polar	33892256
4-Hydroxypropofol,1TBDMS,isomer #1	CC(C)C1=CC(O[Si](C)(C)C(C)(C)C)=CC(C(C)C)=C1O	1825.0	Semi standard non polar	33892256
4-Hydroxypropofol,1TBDMS,isomer #2	CC(C)C1=CC(O)=CC(C(C)C)=C1O[Si](C)(C)C(C)(C)C	1868.2	Semi standard non polar	33892256
4-Hydroxypropofol,2TBDMS,isomer #1	CC(C)C1=CC(O[Si](C)(C)C(C)(C)C)=CC(C(C)C)=C1O[Si](C)(C)C(C)(C)C	2093.6	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 - 4-Hydroxypropofol GC-MS (Non-derivatized) - 70eV, Positive	splash10-002f-1900000000-0acaadf3b241ed7ab165	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxypropofol GC-MS (2 TMS) - 70eV, Positive	splash10-00di-7098000000-2de0b0eab913992877de	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxypropofol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxypropofol 10V, Positive-QTOF	splash10-0002-0900000000-3efadb5ddb8ced1137ef	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxypropofol 20V, Positive-QTOF	splash10-0f6t-1900000000-5abbefcd14f558b75f04	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxypropofol 40V, Positive-QTOF	splash10-066r-9400000000-e4832174f4e77dcadaca	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxypropofol 10V, Negative-QTOF	splash10-0006-0900000000-e37d4f27ca4fb72868ed	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxypropofol 20V, Negative-QTOF	splash10-0006-0900000000-0fbef986586ffbfec459	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxypropofol 40V, Negative-QTOF	splash10-0hgo-6900000000-5301908ab3abb37833c3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxypropofol 10V, Positive-QTOF	splash10-0002-0900000000-8ba12c31a110cd8aedcb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxypropofol 20V, Positive-QTOF	splash10-0005-1900000000-cfd90a4374b9ddf571a5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxypropofol 40V, Positive-QTOF	splash10-014i-9400000000-2a20d873e35a972f1cf8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxypropofol 10V, Negative-QTOF	splash10-0006-0900000000-c3ede4c1eb6b090e0d1d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxypropofol 20V, Negative-QTOF	splash10-0006-0900000000-f88b4e8ab5993cd5b262	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxypropofol 40V, Negative-QTOF	splash10-014i-9400000000-2ad7782232350425ea6b	2021-09-23	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry	21059682	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

2282600

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3014064

PDB ID

Not Available

ChEBI ID

145211

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

Not Available

Only showing the first 10 proteins. There are 21 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

References

Mano Y, Usui T, Kamimura H: Substrate-dependent modulation of UDP-glucuronosyltransferase 1A1 (UGT1A1) by propofol in recombinant human UGT1A1 and human liver microsomes. Basic Clin Pharmacol Toxicol. 2007 Sep;101(3):211-4. [PubMed:17697043 ]

Enzyme Details

2. UDP-glucuronosyltransferase 1-9

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform has specificity for phenols.
Gene Name:: UGT1A9
Uniprot ID:: O60656
Molecular weight:: 59940.495

References

Zhou SF, Zhou ZW, Yang LP, Cai JP: Substrates, inducers, inhibitors and structure-activity relationships of human Cytochrome P450 2C9 and implications in drug development. Curr Med Chem. 2009;16(27):3480-675. Epub 2009 Sep 1. [PubMed:19515014 ]
Takahashi H, Maruo Y, Mori A, Iwai M, Sato H, Takeuchi Y: Effect of D256N and Y483D on propofol glucuronidation by human uridine 5'-diphosphate glucuronosyltransferase (UGT1A9). Basic Clin Pharmacol Toxicol. 2008 Aug;103(2):131-6. doi: 10.1111/j.1742-7843.2008.00247.x. [PubMed:18816295 ]

Enzyme Details

3. UDP-glucuronosyltransferase 1-8

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds.
Gene Name:: UGT1A8
Uniprot ID:: Q9HAW9
Molecular weight:: 59741.035

References

Zhou SF, Zhou ZW, Yang LP, Cai JP: Substrates, inducers, inhibitors and structure-activity relationships of human Cytochrome P450 2C9 and implications in drug development. Curr Med Chem. 2009;16(27):3480-675. Epub 2009 Sep 1. [PubMed:19515014 ]

Enzyme Details

4. UDP-glucuronosyltransferase 1-6

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform has specificity for phenols.
Gene Name:: UGT1A6
Uniprot ID:: P19224
Molecular weight:: 60750.215

References

Gu J, Lu K, Xia P, Tang M, Dai Q, Ma D, Tao G: Pharmacokinetics of propofol and extrahepatic UGT1A6 gene expression in anhepatic rats. Pharmacology. 2009;84(4):219-26. doi: 10.1159/000236523. Epub 2009 Sep 10. [PubMed:19752585 ]

Enzyme Details

5. Cytochrome P450 3A4

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It performs a variety of oxidation reactions (e.g. caffeine 8-oxidation, omeprazole sulphoxidation, midazolam 1'-hydroxylation and midazolam 4-hydroxylation) of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,8-cineole 2-exo-monooxygenase. The enzyme also hydroxylates etoposide.
Gene Name:: CYP3A4
Uniprot ID:: P08684
Molecular weight:: 57255.585

References

Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]

Enzyme Details

6. Cytochrome P450 2C9

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. This enzyme contributes to the wide pharmacokinetics variability of the metabolism of drugs such as S-warfarin, diclofenac, phenytoin, tolbutamide and losartan.
Gene Name:: CYP2C9
Uniprot ID:: P11712
Molecular weight:: 55627.365

References

Zhou SF, Zhou ZW, Yang LP, Cai JP: Substrates, inducers, inhibitors and structure-activity relationships of human Cytochrome P450 2C9 and implications in drug development. Curr Med Chem. 2009;16(27):3480-675. Epub 2009 Sep 1. [PubMed:19515014 ]
Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]

Enzyme Details

7. Cytochrome P450 2C19

General function:: Involved in monooxygenase activity
Specific function:: Responsible for the metabolism of a number of therapeutic agents such as the anticonvulsant drug S-mephenytoin, omeprazole, proguanil, certain barbiturates, diazepam, propranolol, citalopram and imipramine.
Gene Name:: CYP2C19
Uniprot ID:: P33261
Molecular weight:: 55944.565

References

Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]

Enzyme Details

8. Cytochrome P450 2E1

General function:: Involved in monooxygenase activity
Specific function:: Metabolizes several precarcinogens, drugs, and solvents to reactive metabolites. Inactivates a number of drugs and xenobiotics and also bioactivates many xenobiotic substrates to their hepatotoxic or carcinogenic forms.
Gene Name:: CYP2E1
Uniprot ID:: P05181
Molecular weight:: 56848.42

References

Chen TL, Ueng TH, Chen SH, Lee PH, Fan SZ, Liu CC: Human cytochrome P450 mono-oxygenase system is suppressed by propofol. Br J Anaesth. 1995 May;74(5):558-62. [PubMed:7772432 ]
Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]

Enzyme Details

9. Cytochrome P450 1B1

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Participates in the metabolism of an as-yet-unknown biologically active molecule that is a participant in eye development.
Gene Name:: CYP1B1
Uniprot ID:: Q16678
Molecular weight:: 60845.33

References

Chen TL, Ueng TH, Chen SH, Lee PH, Fan SZ, Liu CC: Human cytochrome P450 mono-oxygenase system is suppressed by propofol. Br J Anaesth. 1995 May;74(5):558-62. [PubMed:7772432 ]

Enzyme Details

10. Cytochrome P450 2D6

General function:: Involved in monooxygenase activity
Specific function:: Responsible for the metabolism of many drugs and environmental chemicals that it oxidizes. It is involved in the metabolism of drugs such as antiarrhythmics, adrenoceptor antagonists, and tricyclic antidepressants.
Gene Name:: CYP2D6
Uniprot ID:: P10635
Molecular weight:: 55768.94

References

Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]

Only showing the first 10 proteins. There are 21 proteins in total.

Show all enzymes and transporters

Showing metabocard for 4-Hydroxypropofol (HMDB0014018)

MOL for HMDB0014018 (4-Hydroxypropofol)

3D MOL for HMDB0014018 (4-Hydroxypropofol)

3D SDF for HMDB0014018 (4-Hydroxypropofol)

3D-SDF for HMDB0014018 (4-Hydroxypropofol)

PDB for HMDB0014018 (4-Hydroxypropofol)

3D PDB for HMDB0014018 (4-Hydroxypropofol)

SMILES for HMDB0014018 (4-Hydroxypropofol)

INCHI for HMDB0014018 (4-Hydroxypropofol)

Structure for HMDB0014018 (4-Hydroxypropofol)

3D Structure for HMDB0014018 (4-Hydroxypropofol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra

Enzymes

References

References

References

References

References

References

References

References

References

References