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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
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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

$$$$
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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
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
Predicted Chromatographic Properties
Spectra
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.. .