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Showing metabocard for 1-Phenylethanol (HMDB0032619)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:50:49 UTC
Update Date2023-02-21 17:22:30 UTC
HMDB IDHMDB0032619
Secondary Accession Numbers
  • HMDB32619
Metabolite Identification
Common Name1-Phenylethanol
Description1-Phenylethanol, also known as styrallyl alcohol, 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. 1-Phenylethanol is a sweet, acetophenone, and fresh tasting compound. 1-Phenylethanol has been detected, but not quantified in, several different foods, such as green onion, alcoholic beverages, cocoa and cocoa products, red onion, and herbal tea. This could make 1-phenylethanol a potential biomarker for the consumption of these foods. 1-Phenylethanol 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 1-Phenylethanol.
Structure
Data?1677000150
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032619 (1-Phenylethanol)


  Mrv0541 05061306362D          

  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   -0.4125    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    2.0625    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
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  1  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
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3D MOL for HMDB0032619 (1-Phenylethanol)

HMDB0032619
     RDKit          3D
1-Phenylethanol
 19 19  0  0  0  0  0  0  0  0999 V2000
   -2.2690    0.4686    0.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5619   -0.0277   -0.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0015   -1.3016   -0.9638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1080    0.0095   -0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4257   -0.9781    0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7936   -0.9638    0.7757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5960    0.0501    0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0709    1.0436   -0.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7001    1.0060   -0.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2034   -0.2533    1.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3182    0.7674    0.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7115    1.3890    0.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7700    0.7150   -1.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3314   -2.0059   -0.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1751   -1.7791    0.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1950   -1.7474    1.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6472    0.0192    0.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7386    1.8052   -0.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2828    1.7833   -1.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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
  1 11  1  0
  1 12  1  0
  2 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 HMDB0032619 (1-Phenylethanol)


  Mrv0541 05061306362D          

  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   -0.4125    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    2.0625    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
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  1  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032619

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3

> <INCHI_KEY>
WAPNOHKVXSQRPX-UHFFFAOYSA-N

> <FORMULA>
C8H10O

> <MOLECULAR_WEIGHT>
122.1644

> <EXACT_MASS>
122.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
13.711009185364755

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-phenylethan-1-ol

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
1.6224710733333327

> <ALOGPS_LOGS>
-0.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.807494219723608

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8830020282928936

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
37.292699999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-phenethyl alcohol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032619 (1-Phenylethanol)

HMDB0032619
     RDKit          3D
1-Phenylethanol
 19 19  0  0  0  0  0  0  0  0999 V2000
   -2.2690    0.4686    0.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5619   -0.0277   -0.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0015   -1.3016   -0.9638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1080    0.0095   -0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4257   -0.9781    0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7936   -0.9638    0.7757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5960    0.0501    0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0709    1.0436   -0.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7001    1.0060   -0.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2034   -0.2533    1.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3182    0.7674    0.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7115    1.3890    0.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7700    0.7150   -1.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3314   -2.0059   -0.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1751   -1.7791    0.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1950   -1.7474    1.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6472    0.0192    0.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7386    1.8052   -0.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2828    1.7833   -1.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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
  1 11  1  0
  1 12  1  0
  2 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 HMDB0032619 (1-Phenylethanol)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         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  -0.770   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   3.850   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       2.667   4.620   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    8                                                       
CONECT    6    4    8                                                       
CONECT    7    1    8    9                                                  
CONECT    8    5    6    7                                                  
CONECT    9    7                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0032619 (1-Phenylethanol)

COMPND    HMDB0032619
HETATM    1  C1  UNL     1      -2.269   0.469   0.632  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.562  -0.028  -0.618  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.001  -1.302  -0.964  1.00  0.00           O  
HETATM    4  C3  UNL     1      -0.108   0.010  -0.318  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.426  -0.978   0.479  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.794  -0.964   0.776  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.596   0.050   0.260  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.071   1.044  -0.539  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.700   1.006  -0.821  1.00  0.00           C  
HETATM   10  H1  UNL     1      -2.203  -0.253   1.461  1.00  0.00           H  
HETATM   11  H2  UNL     1      -3.318   0.767   0.424  1.00  0.00           H  
HETATM   12  H3  UNL     1      -1.712   1.389   0.971  1.00  0.00           H  
HETATM   13  H4  UNL     1      -1.770   0.715  -1.424  1.00  0.00           H  
HETATM   14  H5  UNL     1      -1.331  -2.006  -0.772  1.00  0.00           H  
HETATM   15  H6  UNL     1      -0.175  -1.779   0.894  1.00  0.00           H  
HETATM   16  H7  UNL     1       2.195  -1.747   1.403  1.00  0.00           H  
HETATM   17  H8  UNL     1       3.647   0.019   0.517  1.00  0.00           H  
HETATM   18  H9  UNL     1       2.739   1.805  -0.912  1.00  0.00           H  
HETATM   19  H10 UNL     1       0.283   1.783  -1.447  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    4   13
CONECT    3   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 HMDB0032619 (1-Phenylethanol)

CC(O)C1=CC=CC=C1
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INCHI for HMDB0032619 (1-Phenylethanol)

InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(1-Hydroxyethyl)benzeneChEBI
1-Phenethyl alcoholChEBI
alpha-MethylbenzenemethanolChEBI
alpha-Methylbenzyl alcoholChEBI
alpha-PhenylethanolChEBI
alpha-Phenylethyl alcoholChEBI
Methylphenyl carbinolChEBI
Styrallyl alcoholChEBI
a-MethylbenzenemethanolGenerator
Α-methylbenzenemethanolGenerator
a-Methylbenzyl alcoholGenerator
Α-methylbenzyl alcoholGenerator
a-PhenylethanolGenerator
Α-phenylethanolGenerator
a-Phenylethyl alcoholGenerator
Α-phenylethyl alcoholGenerator
alpha-HydroxyethylbenzeneMeSH
(1)-alpha-Methylbenzyl alcoholHMDB
1-(Phenylethyl) alcoholHMDB
1-Phenyl ethyl alcoholHMDB
1-Phenyl-1-hydroxyethaneHMDB
1-Phenyl-ethanolHMDB
1-Phenylethan-1-olHMDB
1-Phenylethyl alcoholHMDB
a-HydroxyethylbenzeneHMDB
a-Methylbenzenemethanol, 9ciHMDB
a-Methylbenzyl alcohol, 8ciHMDB
Alcohol methyl benzylicHMDB
alphaHMDB
alpha-Methyl-benzenemethanolHMDB
alpha-Methyl-benzmethanolHMDB
alpha-Methyl-benzyl alcoholHMDB
alpha-Phenethyl alcoholHMDB
FEMA 2685HMDB
Methyl phenyl carbinolHMDB
Methyl phenyl methanolHMDB
Methylphenyl-methanolHMDB
MethylphenylcarbinolHMDB
Phenethyl alcoholHMDB
PhenylmethylcarbinolHMDB
Sec-phenethyl alcoholHMDB
Styralyl alcoholHMDB
Styrene alcoholHMDB
Chemical FormulaC8H10O
Average Molecular Weight122.1644
Monoisotopic Molecular Weight122.073164942
IUPAC Name1-phenylethan-1-ol
Traditional Nameα-phenethyl alcohol
CAS Registry Number98-85-1
SMILES
CC(O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3
InChI KeyWAPNOHKVXSQRPX-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
  • Secondary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aromatic alcohol
  • Organooxygen compound
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point20 °CNot Available
Boiling Point204.00 to 205.00 °C. @ 745.00 mm HgThe Good Scents Company Information System
Water Solubility1.95 mg/mL at 25 °CNot Available
LogP1.409 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility15.5 g/LALOGPS
logP1.58ALOGPS
logP1.62ChemAxon
logS-0.9ALOGPS
pKa (Strongest Acidic)14.81ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity37.29 m³·mol⁻¹ChemAxon
Polarizability13.71 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]+124.91631661259
DarkChem[M-H]-121.13531661259
DeepCCS[M+H]+125.19430932474
DeepCCS[M-H]-121.98730932474
DeepCCS[M-2H]-158.96430932474
DeepCCS[M+Na]+134.03430932474
AllCCS[M+H]+125.032859911
AllCCS[M+H-H2O]+120.132859911
AllCCS[M+NH4]+129.632859911
AllCCS[M+Na]+130.932859911
AllCCS[M-H]-124.832859911
AllCCS[M+Na-2H]-126.932859911
AllCCS[M+HCOO]-129.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-PhenylethanolCC(O)C1=CC=CC=C11799.8Standard polar33892256
1-PhenylethanolCC(O)C1=CC=CC=C11045.4Standard non polar33892256
1-PhenylethanolCC(O)C1=CC=CC=C11080.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1-Phenylethanol,1TMS,isomer #1CC(O[Si](C)(C)C)C1=CC=CC=C11148.6Semi standard non polar33892256
1-Phenylethanol,1TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C11366.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 1-Phenylethanol EI-B (Non-derivatized)splash10-056r-9500000000-61e44f8631f9ac4d265a2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Phenylethanol EI-B (Non-derivatized)splash10-056r-9400000000-b83cdc9f65e6119172952017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Phenylethanol EI-B (Non-derivatized)splash10-05fr-1900000000-6de6e3f021818bb4a47f2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Phenylethanol EI-B (Non-derivatized)splash10-0006-9200000000-b5c36588b8f2c51586832017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Phenylethanol EI-B (Non-derivatized)splash10-056r-9400000000-d6ce79b82cb4236f58012017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Phenylethanol EI-B (Non-derivatized)splash10-056r-9700000000-b55daadb4b176fb12df92017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Phenylethanol EI-B (Non-derivatized)splash10-056r-9500000000-61e44f8631f9ac4d265a2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Phenylethanol EI-B (Non-derivatized)splash10-056r-9400000000-b83cdc9f65e6119172952018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Phenylethanol EI-B (Non-derivatized)splash10-05fr-1900000000-6de6e3f021818bb4a47f2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Phenylethanol EI-B (Non-derivatized)splash10-0006-9200000000-b5c36588b8f2c51586832018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Phenylethanol EI-B (Non-derivatized)splash10-056r-9400000000-d6ce79b82cb4236f58012018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Phenylethanol EI-B (Non-derivatized)splash10-056r-9700000000-b55daadb4b176fb12df92018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Phenylethanol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a6r-9600000000-2914e0877ced1b63953d2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Phenylethanol GC-MS (1 TMS) - 70eV, Positivesplash10-00b9-9600000000-66205c1c561bfa638bc32017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Phenylethanol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenylethanol 10V, Positive-QTOFsplash10-0ab9-0900000000-9b964cda9dfbb0d59f132016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenylethanol 20V, Positive-QTOFsplash10-0ab9-1900000000-0234328259b5d24b6dbf2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenylethanol 40V, Positive-QTOFsplash10-0a4i-9800000000-b65c752ec10f46dd9b9e2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenylethanol 10V, Positive-QTOFsplash10-0ab9-0900000000-9b964cda9dfbb0d59f132016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenylethanol 20V, Positive-QTOFsplash10-0ab9-1900000000-0234328259b5d24b6dbf2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenylethanol 40V, Positive-QTOFsplash10-0a4i-9800000000-b65c752ec10f46dd9b9e2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenylethanol 10V, Negative-QTOFsplash10-00di-0900000000-1e77ebe5391c7b2641882016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenylethanol 20V, Negative-QTOFsplash10-00di-2900000000-a2551006930c972b40242016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenylethanol 40V, Negative-QTOFsplash10-004i-9300000000-d958a0f5648eeef0f6262016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenylethanol 10V, Positive-QTOFsplash10-0a4i-3900000000-bd9988fce4fec04143b82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenylethanol 20V, Positive-QTOFsplash10-0a4i-3900000000-99dd5a2d2d2bf49096552021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenylethanol 40V, Positive-QTOFsplash10-004i-9100000000-550933ff555b1ad6b4c32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenylethanol 10V, Negative-QTOFsplash10-004i-9300000000-ca6fbe6147a5043749172021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenylethanol 20V, Negative-QTOFsplash10-004i-9400000000-f423950f9f1e414fcd3a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenylethanol 40V, Negative-QTOFsplash10-004i-9100000000-3544ba23b1f11a0d06242021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C 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+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Feces
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothNormal details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
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
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothAutism details
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothPervasive Developmental Disorder Not Otherwise Specified 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 ]
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 IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB010561
KNApSAcK IDC00051575
Chemspider ID7131
KEGG Compound IDC07112
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link1-Phenylethanol
METLIN IDNot Available
PubChem Compound7409
PDB IDNot Available
ChEBI ID669
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1010151
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Kaur C, Sivakumar V, Yip GW, Ling EA: Expression of syndecan-2 in the amoeboid microglial cells and its involvement in inflammation in the hypoxic developing brain. Glia. 2009 Feb;57(3):336-49. doi: 10.1002/glia.20764. [PubMed:18803305 ]
  2. Page AJ, O'Donnell TA, Blackshaw LA: Opioid modulation of ferret vagal afferent mechanosensitivity. Am J Physiol Gastrointest Liver Physiol. 2008 Apr;294(4):G963-70. doi: 10.1152/ajpgi.00562.2007. Epub 2008 Feb 7. [PubMed:18258789 ]
  3. Orsat B, Drtina GJ, Williams MG, Klibanov AM: Effect of support material and enzyme pretreatment on enantioselectivity of immobilized subtilisin in organic solvents. Biotechnol Bioeng. 1994 Nov 20;44(10):1265-9. [PubMed:18618554 ]
  4. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .