Showing metabocard for 4-acetoxyphenol (MMDBc0054261)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-05 23:02:27 UTC
Update Date2024-10-17 06:21:58 UTC
Metabolite IDMMDBc0054261
Metabolite Identification
Common Name4-acetoxyphenol
Description4-Hydroxyphenyl acetate, also known as hydroquinone monoacetate or 4-acetoxyphenol, belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group. 4-Hydroxyphenyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). 4-Hydroxyphenyl acetate exists in all living organisms, ranging from bacteria to humans. These are aromatic compounds containing a benzene ring substituted by an hydroxyl group and an ester group.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fab11fd70f0>


  Mrv0541 05161317582D          

 11 11  0  0  0  0            999 V2000
    0.0000    3.3000    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
    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
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  1  1  0  0  0  0
  7  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  6  1  0  0  0  0
 11  8  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fab11fd70f0>

HMDB0060390
     RDKit          3D
4-Hydroxyphenyl acetate
 19 19  0  0  0  0  0  0  0  0999 V2000
   -3.7726   -0.0322    0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3335    0.2394    0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9398    1.4128    0.1497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3881   -0.7709    0.1549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0469   -0.5147   -0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5009   -0.4242   -1.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8486   -0.1657   -1.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6766    0.0073   -0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0136    0.2627   -0.6021 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1320   -0.0827    0.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7750   -0.3429    1.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1850    0.8423    1.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2917   -0.1402   -0.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9265   -0.9298    1.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1439   -0.5592   -2.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2306   -0.1042   -2.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6988    0.4036    0.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7686    0.0505    1.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3833   -0.4064    2.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11  5  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  6 15  1  0
  7 16  1  0
  9 17  1  0
 10 18  1  0
 11 19  1  0
M  END
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3D SDF for #<Metabolite:0x00007fab11fd70f0>


  Mrv0541 05161317582D          

 11 11  0  0  0  0            999 V2000
    0.0000    3.3000    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
    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
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  1  1  0  0  0  0
  7  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  6  1  0  0  0  0
 11  8  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054261

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O3/c1-6(9)11-8-4-2-7(10)3-5-8/h2-5,10H,1H3

> <INCHI_KEY>
HBMCQTHGYMTCOF-UHFFFAOYSA-N

> <FORMULA>
C8H8O3

> <MOLECULAR_WEIGHT>
152.1473

> <EXACT_MASS>
152.047344122

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
15.104889179700365

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxyphenyl acetate

> <ALOGPS_LOGP>
1.44

> <JCHEM_LOGP>
1.2769414686666662

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.486557029236533

> <JCHEM_PKA_STRONGEST_BASIC>
-5.919228703815901

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
39.1713

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxyphenyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x00007fab11fd70f0>

HMDB0060390
     RDKit          3D
4-Hydroxyphenyl acetate
 19 19  0  0  0  0  0  0  0  0999 V2000
   -3.7726   -0.0322    0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3335    0.2394    0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9398    1.4128    0.1497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3881   -0.7709    0.1549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0469   -0.5147   -0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5009   -0.4242   -1.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8486   -0.1657   -1.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6766    0.0073   -0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0136    0.2627   -0.6021 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1320   -0.0827    0.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7750   -0.3429    1.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1850    0.8423    1.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2917   -0.1402   -0.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9265   -0.9298    1.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1439   -0.5592   -2.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2306   -0.1042   -2.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6988    0.4036    0.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7686    0.0505    1.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3833   -0.4064    2.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11  5  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  6 15  1  0
  7 16  1  0
  9 17  1  0
 10 18  1  0
 11 19  1  0
M  END
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PDB for #<Metabolite:0x00007fab11fd70f0>

HEADER    PROTEIN                                 16-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAY-13         0                                  
HETATM    1  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    4    7                                                       
CONECT    3    5    7                                                       
CONECT    4    2    8                                                       
CONECT    5    3    8                                                       
CONECT    6    1    9   11                                                  
CONECT    7    2    3   10                                                  
CONECT    8    4    5   11                                                  
CONECT    9    6                                                            
CONECT   10    7                                                            
CONECT   11    6    8                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for #<Metabolite:0x00007fab11fd70f0>

COMPND    HMDB0060390
HETATM    1  C1  UNL     1      -3.773  -0.032   0.507  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.333   0.239   0.264  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.940   1.413   0.150  1.00  0.00           O  
HETATM    4  O2  UNL     1      -1.388  -0.771   0.155  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.047  -0.515  -0.072  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.501  -0.424  -1.335  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.849  -0.166  -1.475  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.677   0.007  -0.378  1.00  0.00           C  
HETATM    9  O3  UNL     1       4.014   0.263  -0.602  1.00  0.00           O  
HETATM   10  C7  UNL     1       2.132  -0.083   0.879  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.775  -0.343   1.027  1.00  0.00           C  
HETATM   12  H1  UNL     1      -4.185   0.842   1.051  1.00  0.00           H  
HETATM   13  H2  UNL     1      -4.292  -0.140  -0.488  1.00  0.00           H  
HETATM   14  H3  UNL     1      -3.926  -0.930   1.141  1.00  0.00           H  
HETATM   15  H4  UNL     1      -0.144  -0.559  -2.217  1.00  0.00           H  
HETATM   16  H5  UNL     1       2.231  -0.104  -2.491  1.00  0.00           H  
HETATM   17  H6  UNL     1       4.699   0.404   0.111  1.00  0.00           H  
HETATM   18  H7  UNL     1       2.769   0.051   1.739  1.00  0.00           H  
HETATM   19  H8  UNL     1       0.383  -0.406   2.035  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6    6   11
CONECT    6    7   15
CONECT    7    8    8   16
CONECT    8    9   10
CONECT    9   17
CONECT   10   11   11   18
CONECT   11   19
END
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SMILES for #<Metabolite:0x00007fab11fd70f0>

CC(=O)OC1=CC=C(O)C=C1
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INCHI for #<Metabolite:0x00007fab11fd70f0>

InChI=1S/C8H8O3/c1-6(9)11-8-4-2-7(10)3-5-8/h2-5,10H,1H3
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Synonyms
ValueSource
1,4-Benzenediol, monoacetateChEBI
4-AcetoxyphenolChEBI
4-HydroxyphenylacetateChEBI
Hydroquinone monoacetateChEBI
1,4-Benzenediol, monoacetic acidGenerator
4-Hydroxyphenylacetic acidGenerator
Hydroquinone monoacetic acidGenerator
4-Hydroxyphenyl acetic acidGenerator
Molecular FormulaC8H8O3
Average Mass152.1473
Monoisotopic Mass152.047344122
IUPAC Name4-hydroxyphenyl acetate
Traditional Name4-hydroxyphenyl acetate
CAS Registry NumberNot Available
SMILES
CC(=O)OC1=CC=C(O)C=C1
InChI Identifier
InChI=1S/C8H8O3/c1-6(9)11-8-4-2-7(10)3-5-8/h2-5,10H,1H3
InChI KeyHBMCQTHGYMTCOF-UHFFFAOYSA-N