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Showing metabocard for 3-Ethylphenol (HMDB0059873)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2013-03-07 21:34:16 UTC
Update Date2023-02-21 17:29:32 UTC
HMDB IDHMDB0059873
Secondary Accession Numbers
  • HMDB59873
Metabolite Identification
Common Name3-Ethylphenol
Description3-Ethylphenol belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position. These are compounds containing a phenol moiety, which is a benzene bearing an hydroxyl group. 3-Ethylphenol is a musty tasting compound. 3-Ethylphenol has been detected, but not quantified, in cauliflowers. This could make 3-ethylphenol a potential biomarker for the consumption of these foods. 3-Ethylphenol is a potentially toxic compound.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0059873 (3-Ethylphenol)

  Mrv1652305261923572D          

  9  9  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
    1.4289    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
    0.0000    0.8250    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  2  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
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3D MOL for HMDB0059873 (3-Ethylphenol)

HMDB0059873
     RDKit          3D
3-Ethylphenol
 19 19  0  0  0  0  0  0  0  0999 V2000
   -2.5492   -0.2407    0.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6095   -0.7527   -0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2761   -0.1208   -0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0425    1.0057   -1.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100    1.5312   -1.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2854    0.9465   -0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9510   -0.1775    0.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9345   -0.7545    1.2791 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6828   -0.7139    0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3592    0.4067    0.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0837   -1.1091    1.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0771    0.3077    1.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0748   -0.5400   -1.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4749   -1.8508   -0.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7352    1.4352   -1.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5306    2.4229   -1.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2723    1.3872   -0.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7454   -1.5761    1.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4852   -1.6070    1.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9  3  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  4 15  1  0
  5 16  1  0
  6 17  1  0
  8 18  1  0
  9 19  1  0
M  END
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3D SDF for HMDB0059873 (3-Ethylphenol)

  Mrv1652305261923572D          

  9  9  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
    1.4289    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
    0.0000    0.8250    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  2  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059873

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1=CC(O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H10O/c1-2-7-4-3-5-8(9)6-7/h3-6,9H,2H2,1H3

> <INCHI_KEY>
HMNKTRSOROOSPP-UHFFFAOYSA-N

> <FORMULA>
C8H10O

> <MOLECULAR_WEIGHT>
122.1644

> <EXACT_MASS>
122.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
13.836656836067988

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-ethylphenol

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
2.627670548666667

> <ALOGPS_LOGS>
-1.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.110941431188364

> <JCHEM_PKA_STRONGEST_BASIC>
-5.478209902955332

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
37.6811

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-ethylphenol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0059873 (3-Ethylphenol)

HMDB0059873
     RDKit          3D
3-Ethylphenol
 19 19  0  0  0  0  0  0  0  0999 V2000
   -2.5492   -0.2407    0.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6095   -0.7527   -0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2761   -0.1208   -0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0425    1.0057   -1.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100    1.5312   -1.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2854    0.9465   -0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9510   -0.1775    0.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9345   -0.7545    1.2791 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6828   -0.7139    0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3592    0.4067    0.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0837   -1.1091    1.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0771    0.3077    1.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0748   -0.5400   -1.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4749   -1.8508   -0.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7352    1.4352   -1.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5306    2.4229   -1.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2723    1.3872   -0.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7454   -1.5761    1.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4852   -1.6070    1.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9  3  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  4 15  1  0
  5 16  1  0
  6 17  1  0
  8 18  1  0
  9 19  1  0
M  END
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PDB for HMDB0059873 (3-Ethylphenol)

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   3.850   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       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   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   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    7                                                       
CONECT    3    4    5                                                       
CONECT    4    3    7                                                       
CONECT    5    3    8                                                       
CONECT    6    7    8                                                       
CONECT    7    2    4    6                                                  
CONECT    8    5    6    9                                                  
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0059873 (3-Ethylphenol)

COMPND    HMDB0059873
HETATM    1  C1  UNL     1      -2.549  -0.241   0.635  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.609  -0.753  -0.395  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.276  -0.121  -0.378  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.042   1.006  -1.106  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.310   1.531  -1.033  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.285   0.947  -0.235  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.951  -0.177   0.484  1.00  0.00           C  
HETATM    8  O1  UNL     1       2.934  -0.755   1.279  1.00  0.00           O  
HETATM    9  C8  UNL     1       0.683  -0.714   0.420  1.00  0.00           C  
HETATM   10  H1  UNL     1      -3.359   0.407   0.200  1.00  0.00           H  
HETATM   11  H2  UNL     1      -3.084  -1.109   1.075  1.00  0.00           H  
HETATM   12  H3  UNL     1      -2.077   0.308   1.469  1.00  0.00           H  
HETATM   13  H4  UNL     1      -2.075  -0.540  -1.403  1.00  0.00           H  
HETATM   14  H5  UNL     1      -1.475  -1.851  -0.317  1.00  0.00           H  
HETATM   15  H6  UNL     1      -0.735   1.435  -1.714  1.00  0.00           H  
HETATM   16  H7  UNL     1       1.531   2.423  -1.620  1.00  0.00           H  
HETATM   17  H8  UNL     1       3.272   1.387  -0.203  1.00  0.00           H  
HETATM   18  H9  UNL     1       2.745  -1.576   1.826  1.00  0.00           H  
HETATM   19  H10 UNL     1       0.485  -1.607   1.017  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4    4    9
CONECT    4    5   15
CONECT    5    6    6   16
CONECT    6    7   17
CONECT    7    8    9    9
CONECT    8   18
CONECT    9   19
END
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SMILES for HMDB0059873 (3-Ethylphenol)

CCC1=CC(O)=CC=C1
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INCHI for HMDB0059873 (3-Ethylphenol)

InChI=1S/C8H10O/c1-2-7-4-3-5-8(9)6-7/h3-6,9H,2H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3-Ethyl-phenolHMDB
Chemical FormulaC8H10O
Average Molecular Weight122.1644
Monoisotopic Molecular Weight122.073164942
IUPAC Name3-ethylphenol
Traditional Name3-ethylphenol
CAS Registry NumberNot Available
SMILES
CCC1=CC(O)=CC=C1
InChI Identifier
InChI=1S/C8H10O/c1-2-7-4-3-5-8(9)6-7/h3-6,9H,2H2,1H3
InChI KeyHMNKTRSOROOSPP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub Class1-hydroxy-4-unsubstituted benzenoids
Direct Parent1-hydroxy-4-unsubstituted benzenoids
Alternative Parents
Substituents
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB029696
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC14386
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link3-Ethylphenol
METLIN IDNot Available
PubChem Compound12101
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available

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
Reactions
3-Ethylphenol → 6-(3-ethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic aciddetails
Enzyme Details
2. Sulfotransferase 1A3
General function:
sulfotransferase activity
Specific function:
Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of phenolic monoamines (neurotransmitters such as dopamine, norepinephrine and serotonin) and phenolic and catechol drugs.
Gene Name:
SULT1A3
Uniprot ID:
P0DMM9
Molecular weight:
34195.96
Reactions
3-Ethylphenol → 3-ethylphenyl Sulfatedetails