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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-11 17:50:49 UTC

Update Date

2023-02-21 17:22:30 UTC

HMDB ID

HMDB0032619

Secondary Accession Numbers

HMDB32619

Metabolite Identification

Common Name

1-Phenylethanol

Description

1-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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(1-Hydroxyethyl)benzene	ChEBI
1-Phenethyl alcohol	ChEBI
alpha-Methylbenzenemethanol	ChEBI
alpha-Methylbenzyl alcohol	ChEBI
alpha-Phenylethanol	ChEBI
alpha-Phenylethyl alcohol	ChEBI
Methylphenyl carbinol	ChEBI
Styrallyl alcohol	ChEBI
a-Methylbenzenemethanol	Generator
Α-methylbenzenemethanol	Generator
a-Methylbenzyl alcohol	Generator
Α-methylbenzyl alcohol	Generator
a-Phenylethanol	Generator
Α-phenylethanol	Generator
a-Phenylethyl alcohol	Generator
Α-phenylethyl alcohol	Generator
alpha-Hydroxyethylbenzene	MeSH
(1)-alpha-Methylbenzyl alcohol	HMDB
1-(Phenylethyl) alcohol	HMDB
1-Phenyl ethyl alcohol	HMDB
1-Phenyl-1-hydroxyethane	HMDB
1-Phenyl-ethanol	HMDB
1-Phenylethan-1-ol	HMDB
1-Phenylethyl alcohol	HMDB
a-Hydroxyethylbenzene	HMDB
a-Methylbenzenemethanol, 9ci	HMDB
a-Methylbenzyl alcohol, 8ci	HMDB
Alcohol methyl benzylic	HMDB
alpha	HMDB
alpha-Methyl-benzenemethanol	HMDB
alpha-Methyl-benzmethanol	HMDB
alpha-Methyl-benzyl alcohol	HMDB
alpha-Phenethyl alcohol	HMDB
FEMA 2685	HMDB
Methyl phenyl carbinol	HMDB
Methyl phenyl methanol	HMDB
Methylphenyl-methanol	HMDB
Methylphenylcarbinol	HMDB
Phenethyl alcohol	HMDB
Phenylmethylcarbinol	HMDB
Sec-phenethyl alcohol	HMDB
Styralyl alcohol	HMDB
Styrene alcohol	HMDB

Chemical Formula

C₈H₁₀O

Average Molecular Weight

122.1644

Monoisotopic Molecular Weight

122.073164942

IUPAC Name

1-phenylethan-1-ol

Traditional Name

α-phenethyl alcohol

CAS Registry Number

98-85-1

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 Key

WAPNOHKVXSQRPX-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.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene 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 Framework

Aromatic homomonocyclic compounds

External Descriptors

aromatic alcohol (CHEBI:669 )
a small molecule (S-1-PHENYLETHANOL )

Ontology

Sweet

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Saliva (PMID: 24421258)

Excreta

Biofluid or Excreta

Feces (PMID: 17314143)

Cellular substructure

Extracellular (HMDB: HMDB0032619)
Cytoplasm (HMDB: HMDB0032619)

Source

Exogenous

Food

Food (HMDB: HMDB0032619)

Vegetable

Mushroom

Onion-family vegetable

Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Fruit

Pome

Pear (FooDB: FOOD00152)

Fruits (FooDB: FOOD00871)

Tea

Herb and spice

Herb

Welsh onion (FooDB: FOOD00241)

Herbs and Spices (FooDB: FOOD00866)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Cocoa and cocoa products (FooDB: FOOD00860)

Nut

Nuts (FooDB: FOOD00869)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Milk and milk product

Milk and milk products (FooDB: FOOD00863)

Exogenous (HMDB: HMDB0032619)

Endogenous

Endogenous (HMDB: HMDB0032619)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0032619)

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	20 °C	Not Available
Boiling Point	204.00 to 205.00 °C. @ 745.00 mm Hg	The Good Scents Company Information System
Water Solubility	1.95 mg/mL at 25 °C	Not Available
LogP	1.409 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	15.5 g/L	ALOGPS
logP	1.58	ALOGPS
logP	1.62	ChemAxon
logS	-0.9	ALOGPS
pKa (Strongest Acidic)	14.81	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	37.29 m³·mol⁻¹	ChemAxon
Polarizability	13.71 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	124.916	31661259
DarkChem	[M-H]-	121.135	31661259
DeepCCS	[M+H]+	125.194	30932474
DeepCCS	[M-H]-	121.987	30932474
DeepCCS	[M-2H]-	158.964	30932474
DeepCCS	[M+Na]+	134.034	30932474
AllCCS	[M+H]+	125.0	32859911
AllCCS	[M+H-H2O]+	120.1	32859911
AllCCS	[M+NH4]+	129.6	32859911
AllCCS	[M+Na]+	130.9	32859911
AllCCS	[M-H]-	124.8	32859911
AllCCS	[M+Na-2H]-	126.9	32859911
AllCCS	[M+HCOO]-	129.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.73 minutes	32390414
Predicted by Siyang on May 30, 2022	12.2131 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.43 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	37.4 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1859.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	435.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	153.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	267.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	145.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	437.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	570.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	115.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	971.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	373.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1182.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	331.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	352.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	406.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	322.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	36.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Phenylethanol	CC(O)C1=CC=CC=C1	1799.8	Standard polar	33892256
1-Phenylethanol	CC(O)C1=CC=CC=C1	1045.4	Standard non polar	33892256
1-Phenylethanol	CC(O)C1=CC=CC=C1	1080.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-Phenylethanol,1TMS,isomer #1	CC(O[Si](C)(C)C)C1=CC=CC=C1	1148.6	Semi standard non polar	33892256
1-Phenylethanol,1TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	1366.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 1-Phenylethanol EI-B (Non-derivatized)	splash10-056r-9500000000-61e44f8631f9ac4d265a	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 1-Phenylethanol EI-B (Non-derivatized)	splash10-056r-9400000000-b83cdc9f65e611917295	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 1-Phenylethanol EI-B (Non-derivatized)	splash10-05fr-1900000000-6de6e3f021818bb4a47f	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 1-Phenylethanol EI-B (Non-derivatized)	splash10-0006-9200000000-b5c36588b8f2c5158683	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 1-Phenylethanol EI-B (Non-derivatized)	splash10-056r-9400000000-d6ce79b82cb4236f5801	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 1-Phenylethanol EI-B (Non-derivatized)	splash10-056r-9700000000-b55daadb4b176fb12df9	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 1-Phenylethanol EI-B (Non-derivatized)	splash10-056r-9500000000-61e44f8631f9ac4d265a	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 1-Phenylethanol EI-B (Non-derivatized)	splash10-056r-9400000000-b83cdc9f65e611917295	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 1-Phenylethanol EI-B (Non-derivatized)	splash10-05fr-1900000000-6de6e3f021818bb4a47f	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 1-Phenylethanol EI-B (Non-derivatized)	splash10-0006-9200000000-b5c36588b8f2c5158683	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 1-Phenylethanol EI-B (Non-derivatized)	splash10-056r-9400000000-d6ce79b82cb4236f5801	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 1-Phenylethanol EI-B (Non-derivatized)	splash10-056r-9700000000-b55daadb4b176fb12df9	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Phenylethanol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a6r-9600000000-2914e0877ced1b63953d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Phenylethanol GC-MS (1 TMS) - 70eV, Positive	splash10-00b9-9600000000-66205c1c561bfa638bc3	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Phenylethanol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenylethanol 10V, Positive-QTOF	splash10-0ab9-0900000000-9b964cda9dfbb0d59f13	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenylethanol 20V, Positive-QTOF	splash10-0ab9-1900000000-0234328259b5d24b6dbf	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenylethanol 40V, Positive-QTOF	splash10-0a4i-9800000000-b65c752ec10f46dd9b9e	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenylethanol 10V, Positive-QTOF	splash10-0ab9-0900000000-9b964cda9dfbb0d59f13	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenylethanol 20V, Positive-QTOF	splash10-0ab9-1900000000-0234328259b5d24b6dbf	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenylethanol 40V, Positive-QTOF	splash10-0a4i-9800000000-b65c752ec10f46dd9b9e	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenylethanol 10V, Negative-QTOF	splash10-00di-0900000000-1e77ebe5391c7b264188	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenylethanol 20V, Negative-QTOF	splash10-00di-2900000000-a2551006930c972b4024	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenylethanol 40V, Negative-QTOF	splash10-004i-9300000000-d958a0f5648eeef0f626	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenylethanol 10V, Positive-QTOF	splash10-0a4i-3900000000-bd9988fce4fec04143b8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenylethanol 20V, Positive-QTOF	splash10-0a4i-3900000000-99dd5a2d2d2bf4909655	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenylethanol 40V, Positive-QTOF	splash10-004i-9100000000-550933ff555b1ad6b4c3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenylethanol 10V, Negative-QTOF	splash10-004i-9300000000-ca6fbe6147a504374917	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenylethanol 20V, Negative-QTOF	splash10-004i-9400000000-f423950f9f1e414fcd3a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenylethanol 40V, Negative-QTOF	splash10-004i-9100000000-3544ba23b1f11a0d0624	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Feces
Saliva

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	17314143	details
Feces	Detected but not Quantified	Not Quantified	Children (1-13 years old)	Both	Normal	24130822	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Not Specified	Normal	24421258	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Campylobacter jejuni infection	17314143	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Clostridium difficile infection	17314143	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Ulcerative Colitis	17314143	details
Feces	Detected but not Quantified	Not Quantified	Children (1-13 years old)	Both	Autism	24130822	details
Feces	Detected but not Quantified	Not Quantified	Children (1-13 years old)	Both	Pervasive Developmental Disorder Not Otherwise Specified	24130822	details

Associated Disorders and Diseases

Disease References

Ulcerative colitis
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
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
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

209850 (Autism)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

1-Phenylethanol

METLIN ID

Not Available

PubChem Compound

7409

PDB ID

Not Available

ChEBI ID

669

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1010151

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]
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 ]
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 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 1-Phenylethanol (HMDB0032619)

MOL for HMDB0032619 (1-Phenylethanol)

3D MOL for HMDB0032619 (1-Phenylethanol)

3D SDF for HMDB0032619 (1-Phenylethanol)

3D-SDF for HMDB0032619 (1-Phenylethanol)

PDB for HMDB0032619 (1-Phenylethanol)

3D PDB for HMDB0032619 (1-Phenylethanol)

SMILES for HMDB0032619 (1-Phenylethanol)

INCHI for HMDB0032619 (1-Phenylethanol)

Structure for HMDB0032619 (1-Phenylethanol)

3D Structure for HMDB0032619 (1-Phenylethanol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra