Showing metabocard for Ethyl-4-hydroxybenzoate (MMDBc0033637)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:56:56 UTC
Update Date2024-09-29 07:37:41 UTC
Metabolite IDMMDBc0033637
Metabolite Identification
Common NameEthyl-4-hydroxybenzoate
DescriptionEthylparaben, also known as e-214 or aseptin a, belongs to the class of organic compounds known as p-hydroxybenzoic acid alkyl esters. These are aromatic compounds containing a benzoic acid, which is esterified with an alkyl group and para-substituted with a hydroxyl group. Ethylparaben 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 Ethylparaben.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f46b842c2b8>


  Mrv1652305271900122D          

 12 12  0  0  0  0            999 V2000
   -0.7145   -2.8875    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
    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
    0.7145   -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   -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
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12  2  1  0  0  0  0
 12  9  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f46b842c2b8>

HMDB0032573
     RDKit          3D
Ethylparaben
 22 22  0  0  0  0  0  0  0  0999 V2000
    3.7593   -0.3059   -0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8971   -1.2064    0.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5287   -1.0005    0.3741 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8628    0.1740    0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5004    1.1566    1.0269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5563    0.2703    0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2490   -0.8301   -0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6063   -0.7297   -0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2968    0.4374   -0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6675    0.5266   -0.2568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5663    1.5150    0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2100    1.4745    0.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2354   -0.1272   -1.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9785    0.6605    0.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7363   -0.8262   -0.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2034   -1.2157    1.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1126   -2.2570    0.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7184   -1.7454   -0.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1987   -1.5824   -0.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9525    0.8176   -1.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1277    2.4422    0.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6651    2.3519    1.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12  6  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  7 18  1  0
  8 19  1  0
 10 20  1  0
 11 21  1  0
 12 22  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007f46b842c2b8>


  Mrv1652305271900122D          

 12 12  0  0  0  0            999 V2000
   -0.7145   -2.8875    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
    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
    0.7145   -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   -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
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12  2  1  0  0  0  0
 12  9  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033637

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3

> <INCHI_KEY>
NUVBSKCKDOMJSU-UHFFFAOYSA-N

> <FORMULA>
C9H10O3

> <MOLECULAR_WEIGHT>
166.1739

> <EXACT_MASS>
166.062994186

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
17.230764877168575

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 4-hydroxybenzoate

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
2.0299654129999998

> <ALOGPS_LOGS>
-1.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.500251683958489

> <JCHEM_PKA_STRONGEST_BASIC>
-6.06439964678776

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
44.8128

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethylparaben

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x00007f46b842c2b8>

HMDB0032573
     RDKit          3D
Ethylparaben
 22 22  0  0  0  0  0  0  0  0999 V2000
    3.7593   -0.3059   -0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8971   -1.2064    0.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5287   -1.0005    0.3741 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8628    0.1740    0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5004    1.1566    1.0269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5563    0.2703    0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2490   -0.8301   -0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6063   -0.7297   -0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2968    0.4374   -0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6675    0.5266   -0.2568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5663    1.5150    0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2100    1.4745    0.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2354   -0.1272   -1.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9785    0.6605    0.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7363   -0.8262   -0.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2034   -1.2157    1.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1126   -2.2570    0.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7184   -1.7454   -0.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1987   -1.5824   -0.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9525    0.8176   -1.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1277    2.4422    0.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6651    2.3519    1.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12  6  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  7 18  1  0
  8 19  1  0
 10 20  1  0
 11 21  1  0
 12 22  1  0
M  END
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PDB for #<Metabolite:0x00007f46b842c2b8>

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   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  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1   12                                                       
CONECT    3    5    7                                                       
CONECT    4    6    7                                                       
CONECT    5    3    8                                                       
CONECT    6    4    8                                                       
CONECT    7    3    4    9                                                  
CONECT    8    5    6   10                                                  
CONECT    9    7   11   12                                                  
CONECT   10    8                                                            
CONECT   11    9                                                            
CONECT   12    2    9                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for #<Metabolite:0x00007f46b842c2b8>

COMPND    HMDB0032573
HETATM    1  C1  UNL     1       3.759  -0.306  -0.278  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.897  -1.206   0.553  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.529  -1.001   0.374  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.863   0.174   0.614  1.00  0.00           C  
HETATM    5  O2  UNL     1       1.500   1.157   1.027  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.556   0.270   0.393  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.249  -0.830  -0.066  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.606  -0.730  -0.275  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.297   0.437  -0.041  1.00  0.00           C  
HETATM   10  O3  UNL     1      -4.667   0.527  -0.257  1.00  0.00           O  
HETATM   11  C8  UNL     1      -2.566   1.515   0.416  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.210   1.474   0.644  1.00  0.00           C  
HETATM   13  H1  UNL     1       3.235  -0.127  -1.235  1.00  0.00           H  
HETATM   14  H2  UNL     1       3.979   0.661   0.171  1.00  0.00           H  
HETATM   15  H3  UNL     1       4.736  -0.826  -0.430  1.00  0.00           H  
HETATM   16  H4  UNL     1       3.203  -1.216   1.636  1.00  0.00           H  
HETATM   17  H5  UNL     1       3.113  -2.257   0.204  1.00  0.00           H  
HETATM   18  H6  UNL     1      -0.718  -1.745  -0.251  1.00  0.00           H  
HETATM   19  H7  UNL     1      -3.199  -1.582  -0.640  1.00  0.00           H  
HETATM   20  H8  UNL     1      -4.952   0.818  -1.187  1.00  0.00           H  
HETATM   21  H9  UNL     1      -3.128   2.442   0.600  1.00  0.00           H  
HETATM   22  H10 UNL     1      -0.665   2.352   1.008  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7    7   12
CONECT    7    8   18
CONECT    8    9    9   19
CONECT    9   10   11
CONECT   10   20
CONECT   11   12   12   21
CONECT   12   22
END
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SMILES for #<Metabolite:0x00007f46b842c2b8>

CCOC(=O)C1=CC=C(O)C=C1
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INCHI for #<Metabolite:0x00007f46b842c2b8>

InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3
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Synonyms
ValueSource
4-Hydroxybenzoic acid ethyl esterChEBI
e-214ChEBI
e214ChEBI
Ethyl p-hydroxybenzoateChEBI
Ethyl parabenChEBI
Ethyl parahydroxybenzoateChEBI
p-Hydroxybenzoic acid ethyl esterChEBI
p-OxybenzoesaeureaethylesterChEBI
4-Hydroxybenzoate ethyl esterGenerator
Ethyl p-hydroxybenzoic acidGenerator
Ethyl parahydroxybenzoic acidGenerator
p-Hydroxybenzoate ethyl esterGenerator
4-(Ethoxycarbonyl)phenolHMDB
4-CarbethoxyphenolHMDB
Aseptin aHMDB
EaseptolHMDB
Ethyl 4-hydroxybenzoateHMDB
Ethyl butexHMDB
Ethyl chemoseptHMDB
Ethyl p-oxybenzoateHMDB
Ethyl para-hydroxybenzoateHMDB
Ethyl paraseptHMDB
Ethyl-4-hydroxybenzoateHMDB
Ethyl-p-hydroxybenzoateHMDB
Ethylparaben, inn, usanHMDB
KeloformHMDB
Mekkings eHMDB
MycoctenHMDB
Napagin aHMDB
Nipagin aHMDB
Nipazin aHMDB
p-CarbethoxyphenolHMDB
p-Hydroxybenzoic ethyl esterHMDB
Para-hydroxybenzoic acid ethyl esterHMDB
Sobrol aHMDB
Solbrol aHMDB
Tegosept eHMDB
EthylparabenKEGG
Ethyl hydroxybenzoic acidGenerator
Molecular FormulaC9H10O3
Average Mass166.1739
Monoisotopic Mass166.062994186
IUPAC Nameethyl 4-hydroxybenzoate
Traditional Nameethylparaben
CAS Registry Number120-47-8
SMILES
CCOC(=O)C1=CC=C(O)C=C1
InChI Identifier
InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3
InChI KeyNUVBSKCKDOMJSU-UHFFFAOYSA-N