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Showing metabocard for 2-Phenylethanol (HMDB0033944)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2012-09-11 18:43:05 UTC
Update Date2023-02-21 17:23:47 UTC
HMDB IDHMDB0033944
Secondary Accession Numbers
  • HMDB33944
Metabolite Identification
Common Name2-Phenylethanol
Description2-Phenylethanol, also known as benzeneethanol or benzyl carbinol, belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. 2-Phenylethanol exists in all living species, ranging from bacteria to humans. 2-Phenylethanol is a bitter, floral, and honey tasting compound. 2-Phenylethanol is found, on average, in the highest concentration within a few different foods, such as red wines, black walnuts, and white wines and in a lower concentration in grape wines, sweet basils, and peppermints. 2-Phenylethanol has also been detected, but not quantified, in several different foods, such as asparagus, allspices, fruits, horned melons, and lemons. 2-Phenylethanol, with regard to humans, has been found to be associated with several diseases such as ulcerative colitis, pervasive developmental disorder not otherwise specified, and autism. 2-phenylethanol has also been linked to the inborn metabolic disorder celiac disease. A primary alcohol that is ethanol substituted by a phenyl group at position 2.
Structure
Data?1677000227
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033944 (2-Phenylethanol)


  Mrv1652309272007412D          

  9  9  0  0  0  0            999 V2000
    0.5801    1.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    1.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    0.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5801    0.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946    0.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946    1.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0092    1.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7235    1.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4378    1.9294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
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3D MOL for HMDB0033944 (2-Phenylethanol)

HMDB0033944
     RDKit          3D
2-Phenylethanol
 19 19  0  0  0  0  0  0  0  0999 V2000
   -2.0078    1.2432    0.9399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3254    0.0917    0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4447    0.0094   -1.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0338   -0.0370   -0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7186    1.0928   -0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0302    0.9829    0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6146   -0.2355    0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8515   -1.3644    0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5488   -1.2604   -0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9272    1.0372    1.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4123    0.1250   -0.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0815   -0.7741    0.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6825   -0.9425   -1.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6031    0.8806   -1.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2585    2.0478   -0.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5991    1.8693    0.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6360   -0.2988    0.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3056   -2.3237    0.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0449   -2.1436   -0.4095 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
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  5 15  1  0
  6 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
M  END
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3D SDF for HMDB0033944 (2-Phenylethanol)


  Mrv1652309272007412D          

  9  9  0  0  0  0            999 V2000
    0.5801    1.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    1.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    0.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5801    0.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946    0.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946    1.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0092    1.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7235    1.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4378    1.9294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033944

> <DATABASE_NAME>
hmdb

> <SMILES>
OCCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2

> <INCHI_KEY>
WRMNZCZEMHIOCP-UHFFFAOYSA-N

> <FORMULA>
C8H10O

> <MOLECULAR_WEIGHT>
122.1644

> <EXACT_MASS>
122.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
13.867704086240545

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-phenylethan-1-ol

> <ALOGPS_LOGP>
1.51

> <JCHEM_LOGP>
1.4945572536666667

> <ALOGPS_LOGS>
-1.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.88195457126324

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4130330705294574

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
37.6289

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenylethanol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0033944 (2-Phenylethanol)

HMDB0033944
     RDKit          3D
2-Phenylethanol
 19 19  0  0  0  0  0  0  0  0999 V2000
   -2.0078    1.2432    0.9399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3254    0.0917    0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4447    0.0094   -1.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0338   -0.0370   -0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7186    1.0928   -0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0302    0.9829    0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6146   -0.2355    0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8515   -1.3644    0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5488   -1.2604   -0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9272    1.0372    1.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4123    0.1250   -0.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0815   -0.7741    0.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6825   -0.9425   -1.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6031    0.8806   -1.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2585    2.0478   -0.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5991    1.8693    0.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6360   -0.2988    0.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3056   -2.3237    0.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0449   -2.1436   -0.4095 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
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  5 15  1  0
  6 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
M  END
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PDB for HMDB0033944 (2-Phenylethanol)

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0       1.083   3.602   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.250   2.832   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.250   1.291   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.083   0.521   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.417   1.291   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.417   2.832   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.750   3.602   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.084   2.832   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.417   3.602   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    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 HMDB0033944 (2-Phenylethanol)

COMPND    HMDB0033944
HETATM    1  O1  UNL     1      -2.008   1.243   0.940  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.325   0.092   0.222  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.445   0.009  -1.009  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.034  -0.037  -0.512  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.719   1.093  -0.306  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.030   0.983   0.160  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.615  -0.235   0.426  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.851  -1.364   0.216  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.549  -1.260  -0.246  1.00  0.00           C  
HETATM   10  H1  UNL     1      -1.927   1.037   1.896  1.00  0.00           H  
HETATM   11  H2  UNL     1      -3.412   0.125  -0.051  1.00  0.00           H  
HETATM   12  H3  UNL     1      -2.081  -0.774   0.849  1.00  0.00           H  
HETATM   13  H4  UNL     1      -1.683  -0.943  -1.512  1.00  0.00           H  
HETATM   14  H5  UNL     1      -1.603   0.881  -1.672  1.00  0.00           H  
HETATM   15  H6  UNL     1       0.259   2.048  -0.515  1.00  0.00           H  
HETATM   16  H7  UNL     1       2.599   1.869   0.314  1.00  0.00           H  
HETATM   17  H8  UNL     1       3.636  -0.299   0.787  1.00  0.00           H  
HETATM   18  H9  UNL     1       2.306  -2.324   0.423  1.00  0.00           H  
HETATM   19  H10 UNL     1      -0.045  -2.144  -0.410  1.00  0.00           H  
CONECT    1    2   10
CONECT    2    3   11   12
CONECT    3    4   13   14
CONECT    4    5    5    9
CONECT    5    6   15
CONECT    6    7    7   16
CONECT    7    8   17
CONECT    8    9    9   18
CONECT    9   19
END
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SMILES for HMDB0033944 (2-Phenylethanol)

OCCC1=CC=CC=C1
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INCHI for HMDB0033944 (2-Phenylethanol)

InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-HydroxyethylbenzeneChEBI
2-PEAChEBI
2-PHENYL-ethanolChEBI
BenzeneethanolChEBI
BenzylmethanolChEBI
beta-PEAChEBI
beta-Phenethyl alcoholChEBI
beta-PhenylethanolChEBI
beta-Phenylethyl alcoholChEBI
Phenethyl alcoholChEBI
Phenylethyl alcoholChEBI
b-PEAGenerator
Β-peaGenerator
b-Phenethyl alcoholGenerator
Β-phenethyl alcoholGenerator
b-PhenylethanolGenerator
Β-phenylethanolGenerator
b-Phenylethyl alcoholGenerator
Β-phenylethyl alcoholGenerator
1-Phenyl-2-ethanolHMDB
2-PhenethanolHMDB
2-Phenethyl alcoholHMDB
2-PhenyIethanolHMDB
2-Phenylethyl alcoholHMDB
b-HydroxyethylbenzeneHMDB
Benzeneethanol, 9ciHMDB
BenzenethanolHMDB
Benzyl carbinolHMDB, MeSH
Benzyl ethyl alcoholHMDB
Benzyl-methanolHMDB
BenzylcarbinolHMDB
beta -HydroxyethylbenzeneHMDB
FEMA 2858HMDB
HydroxyethylbenzeneHMDB
PhenethanolHMDB
Phenethyl alcohol, 8ci, banHMDB
Phenyl ethyl alcoholHMDB
Phenyl-ethanolHMDB
PhenylethanolHMDB, MeSH
Phenylethyl alcohol, usanHMDB
Alcohol, phenylethylMeSH, HMDB
Alcohol, phenethylMeSH, HMDB
beta PhenylethanolMeSH, HMDB
2 PhenylethanolMeSH, HMDB
Carbinol, benzylMeSH, HMDB
Chemical FormulaC8H10O
Average Molecular Weight122.1644
Monoisotopic Molecular Weight122.073164942
IUPAC Name2-phenylethan-1-ol
Traditional Namephenylethanol
CAS Registry Number60-12-8
SMILES
OCCC1=CC=CC=C1
InChI Identifier
InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2
InChI KeyWRMNZCZEMHIOCP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-25.8 °CNot Available
Boiling Point219.00 to 221.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility22.2 mg/mL at 25 °CNot Available
LogP1.36Not Available
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M+H]+Not Available121.207http://allccs.zhulab.cn/database/detail?ID=AllCCS00000756
Predicted Molecular Properties
PropertyValueSource
Water Solubility11.3 g/LALOGPS
logP1.51ALOGPS
logP1.49ChemAxon
logS-1ALOGPS
pKa (Strongest Acidic)15.88ChemAxon
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity37.63 m³·mol⁻¹ChemAxon
Polarizability13.87 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]+123.44931661259
DarkChem[M-H]-120.67731661259
DeepCCS[M+H]+124.88830932474
DeepCCS[M-H]-122.01930932474
DeepCCS[M-2H]-158.7130932474
DeepCCS[M+Na]+133.54930932474
AllCCS[M+H]+125.432859911
AllCCS[M+H-H2O]+120.632859911
AllCCS[M+NH4]+129.932859911
AllCCS[M+Na]+131.232859911
AllCCS[M-H]-125.332859911
AllCCS[M+Na-2H]-127.432859911
AllCCS[M+HCOO]-129.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-PhenylethanolOCCC1=CC=CC=C11871.2Standard polar33892256
2-PhenylethanolOCCC1=CC=CC=C11090.0Standard non polar33892256
2-PhenylethanolOCCC1=CC=CC=C11099.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Phenylethanol,1TMS,isomer #1C[Si](C)(C)OCCC1=CC=CC=C11248.5Semi standard non polar33892256
2-Phenylethanol,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCCC1=CC=CC=C11474.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-Phenylethanol EI-B (Non-derivatized)splash10-0006-9100000000-850cab93c17d62d7ae482017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Phenylethanol EI-B (Non-derivatized)splash10-0006-9100000000-e67375f5607fb09ff1172017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Phenylethanol EI-B (Non-derivatized)splash10-0006-9100000000-0ea4f78bf9f95dd3e3782017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Phenylethanol EI-B (Non-derivatized)splash10-0006-9100000000-850cab93c17d62d7ae482018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Phenylethanol EI-B (Non-derivatized)splash10-0006-9100000000-e67375f5607fb09ff1172018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Phenylethanol EI-B (Non-derivatized)splash10-0006-9100000000-0ea4f78bf9f95dd3e3782018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Phenylethanol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9200000000-12b145fa925fdbec3da02016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Phenylethanol GC-MS (1 TMS) - 70eV, Positivesplash10-0096-9300000000-143aa2e8abc3ff64d2032017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Phenylethanol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0006-9100000000-2e7748b750dd46a70f692015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Phenylethanol QTOF 4V, positive-QTOFsplash10-0a4i-4900000000-01a904ef24c032004b012020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Phenylethanol QTOF 5V, positive-QTOFsplash10-0a4i-3900000000-ddf7f3974789f0591a552020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Phenylethanol QTOF 7V, positive-QTOFsplash10-0a4i-2900000000-f5f16d832b17b6c421112020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Phenylethanol QTOF 10V, positive-QTOFsplash10-0a6r-4900000000-798c6ceb60cef825b5072020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Phenylethanol QTOF 15V, positive-QTOFsplash10-056r-9600000000-ab7ba9e5577110cb66062020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Phenylethanol QTOF 17V, positive-QTOFsplash10-004i-9400000000-f7bfe71e4407e811baac2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Phenylethanol QTOF 20V, positive-QTOFsplash10-004i-9200000000-fdd7461658bdfde8e1662020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Phenylethanol QTOF 23V, positive-QTOFsplash10-004i-9100000000-3ee09fc79fd925fea86a2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Phenylethanol QTOF 25V, positive-QTOFsplash10-004i-9000000000-8ca4cd35ef32af2c5ee62020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Phenylethanol QTOF 27V, positive-QTOFsplash10-004i-9000000000-bc43025005b4fc0228ea2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Phenylethanol QTOF 30V, positive-QTOFsplash10-0fb9-9000000000-ebfd370a836a01c2e6442020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Phenylethanol QTOF 33V, positive-QTOFsplash10-0ufr-9000000000-8eb5ed3477e91745eb8a2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Phenylethanol QTOF 35V, positive-QTOFsplash10-0ufr-9000000000-08b0a4ab5c93b536ece32020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Phenylethanol QTOF 40V, positive-QTOFsplash10-0udi-9000000000-0016533929cda6a361672020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Phenylethanol QTOF 45V, positive-QTOFsplash10-0udi-9000000000-a64c19beae57204777f72020-07-22HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethanol 10V, Positive-QTOFsplash10-0ab9-0900000000-1568ff280886079d95912015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethanol 20V, Positive-QTOFsplash10-0a4i-1900000000-e752bbf1c2351ee5aab52015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethanol 40V, Positive-QTOFsplash10-0a6r-9600000000-a4927b67121bc2c9a1ed2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethanol 10V, Negative-QTOFsplash10-00di-3900000000-796d56c2e36ce04910a52015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethanol 20V, Negative-QTOFsplash10-006x-8900000000-3a23c6e7ffa45e8861322015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethanol 40V, Negative-QTOFsplash10-0f96-9300000000-5414e7814d2a111717342015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethanol 10V, Negative-QTOFsplash10-00dl-7900000000-180ad2b2d5ea5abc75fc2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethanol 20V, Negative-QTOFsplash10-0006-9300000000-dc57d0e64c13958600db2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethanol 40V, Negative-QTOFsplash10-004l-9000000000-4a2b1f87db1ff5c4e2a02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethanol 10V, Positive-QTOFsplash10-0a4l-7900000000-c5bfd86d969527f320b12021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart 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
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected and Quantified27.286 (0-54.571) nmol/g wet fecesChildren (1 - 13 years old)Both
Normal		 details
FecesDetected and Quantified0-113972.101 nmol/g wet fecesChildren (1-13 years old)Not Specified
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected and Quantified0-71406.509 nmol/g wet fecesChildren (1-13 years old)Not Specified
Treated celiac disease		 details
FecesDetected and Quantified27.286 (0-109.143) nmol/g wet fecesChildren (1 - 13 years old)Both
Autism		 details
FecesDetected and Quantified27.286 (0-54.571) nmol/g wet fecesChildren (1 - 13 years old)Both
Developmental Disorder Not Otherwise Specified		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Campylobacter jejuni infection		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Clostridium difficile infection		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Ulcerative Colitis		 details
Associated Disorders and Diseases
Disease References
Ulcerative colitis
  1. Garner CE, Smith S, de Lacy Costello B, White P, Spencer R, Probert CS, Ratcliffe NM: Volatile organic compounds from feces and their potential for diagnosis of gastrointestinal disease. FASEB J. 2007 Jun;21(8):1675-88. Epub 2007 Feb 21. [PubMed:17314143 ]
Celiac disease
  1. Di Cagno R, De Angelis M, De Pasquale I, Ndagijimana M, Vernocchi P, Ricciuti P, Gagliardi F, Laghi L, Crecchio C, Guerzoni ME, Gobbetti M, Francavilla R: Duodenal and faecal microbiota of celiac children: molecular, phenotype and metabolome characterization. BMC Microbiol. 2011 Oct 4;11:219. doi: 10.1186/1471-2180-11-219. [PubMed:21970810 ]
Autism
  1. De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]
Pervasive developmental disorder not otherwise specified
  1. De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]
Associated OMIM IDs
DrugBank IDDB02192
Phenol Explorer Compound IDNot Available
FooDB IDFDB012152
KNApSAcK IDC00002663
Chemspider ID5830
KEGG Compound IDC05853
BioCyc IDCPD-7035
BiGG IDNot Available
Wikipedia LinkPhenethyl_alcohol
METLIN IDNot Available
PubChem Compound6054
PDB IDPEL
ChEBI ID49000
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1010051
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .