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Showing metabocard for 3-Ethylphenol (HMDB0059873)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (2) Show 2 proteinsXML
enzymes (2) Show 2 proteins
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
Data?1677000572
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
Download

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

$$$$
Download

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 location
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
PropertyValueSource
Water Solubility7.2 g/LALOGPS
logP2.53ALOGPS
logP2.63ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)10.11ChemAxon
pKa (Strongest Basic)-5.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity37.68 m³·mol⁻¹ChemAxon
Polarizability13.84 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+125.62731661259
DarkChem[M-H]-122.72731661259
DeepCCS[M+H]+126.38330932474
DeepCCS[M-H]-122.98630932474
DeepCCS[M-2H]-160.32430932474
DeepCCS[M+Na]+135.33130932474
AllCCS[M+H]+123.632859911
AllCCS[M+H-H2O]+118.732859911
AllCCS[M+NH4]+128.232859911
AllCCS[M+Na]+129.532859911
AllCCS[M-H]-124.032859911
AllCCS[M+Na-2H]-126.132859911
AllCCS[M+HCOO]-128.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-EthylphenolCCC1=CC(O)=CC=C12073.6Standard polar33892256
3-EthylphenolCCC1=CC(O)=CC=C11127.9Standard non polar33892256
3-EthylphenolCCC1=CC(O)=CC=C11177.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Ethylphenol,1TMS,isomer #1CCC1=CC=CC(O[Si](C)(C)C)=C11216.0Semi standard non polar33892256
3-Ethylphenol,1TBDMS,isomer #1CCC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C11446.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 3-Ethylphenol EI-B (Non-derivatized)splash10-0a4i-2900000000-dcde0f5a92fee9ac53682017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 3-Ethylphenol EI-B (Non-derivatized)splash10-0ab9-5900000000-878073166afeb89cd11c2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 3-Ethylphenol EI-B (Non-derivatized)splash10-0a4i-2900000000-dcde0f5a92fee9ac53682018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 3-Ethylphenol EI-B (Non-derivatized)splash10-0ab9-5900000000-878073166afeb89cd11c2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Ethylphenol GC-MS (Non-derivatized) - 70eV, Positivesplash10-05fr-6900000000-88ebd893ed5eeda8b1612016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Ethylphenol GC-MS (1 TMS) - 70eV, Positivesplash10-00fr-5900000000-e6411c4d4c420ae180232017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Ethylphenol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0a4i-4900000000-865702ed43805f032e992014-10-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-Ethylphenol 60V, Negative-QTOFsplash10-00di-0900000000-053c05b6650f22b9a1a02021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-Ethylphenol 15V, Negative-QTOFsplash10-00di-0900000000-a133a90a69b988c45ffb2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-Ethylphenol 75V, Negative-QTOFsplash10-00di-0900000000-1a8049880c6d01241f602021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-Ethylphenol 90V, Negative-QTOFsplash10-00di-0900000000-f17c95b6c7fdaa852fdb2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Ethylphenol 10V, Positive-QTOFsplash10-00di-0900000000-c061a68d73b8cc0fd2b32016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Ethylphenol 20V, Positive-QTOFsplash10-00di-4900000000-0c015f2465278bf26aab2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Ethylphenol 40V, Positive-QTOFsplash10-0ufr-9100000000-92805f75f4724701c3ba2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Ethylphenol 10V, Negative-QTOFsplash10-00di-0900000000-25f9746419af2fed0dc82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Ethylphenol 20V, Negative-QTOFsplash10-00di-0900000000-1e13d9d044c7b4a473772016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Ethylphenol 40V, Negative-QTOFsplash10-00fu-9400000000-fb7f6d64d395b91df6722016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Ethylphenol 10V, Positive-QTOFsplash10-00di-2900000000-9d039acbdd1079c140c32021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Ethylphenol 20V, Positive-QTOFsplash10-0ar0-9500000000-e0d412bfaf90263969922021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Ethylphenol 40V, Positive-QTOFsplash10-0fb9-9000000000-d28200d63bab6c7d0dce2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Ethylphenol 10V, Negative-QTOFsplash10-00di-0900000000-99acd0a74fdc923b28382021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Ethylphenol 20V, Negative-QTOFsplash10-00di-1900000000-bdbdaa87636a83a387172021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Ethylphenol 40V, Negative-QTOFsplash10-0udl-9500000000-3c05341f1556f48b8c232021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
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