MiMeDB: Showing metabocard for Phenylethyl acetate (MMDBc0033493)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:50:56 UTC

Update Date

2024-09-29 05:26:47 UTC

Metabolite ID

MMDBc0033493

Metabolite Identification

Common Name

Phenylethyl acetate

Description

1-Phenylethyl acetate is found in cloves. 1-Phenylethyl acetate is a flavouring ingredient. 1-Phenylethyl acetate is present in gardenia flower oi

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Phenylethyl acetic acid	Generator
alpha-Methylbenzyl acetate	MeSH
(+/-)-alpha-methylbenzyl acetate	HMDB
alpha-Methylbenzenemethanol acetate	HMDB
alpha-Methylbenzyl alcohol acetate	HMDB
alpha-Phenylethyl acetate	HMDB
Benzenemethanol, alpha-methyl-, 1-acetate	HMDB
Benzenemethanol, alpha-methyl-, acetate	HMDB
Benzyl alcohol, alpha-methyl-, acetate	HMDB
FEMA 2684	HMDB
Gardeniol II	HMDB
Gardenol	HMDB
Methyl phenyl carbinyl acetate	HMDB
Methylphenylcarbinol acetate	HMDB
Methylphenylcarbinyl acetate	HMDB, MeSH
Phenylmethylcarbinyl acetate	HMDB
Sec-phenethyl acetate	HMDB
Sec-phenylethyl acetate	HMDB
Styrallyl acetate	HMDB
Styralyl acetate	HMDB
Styrylallyl acetate	HMDB
Ethyl phenyl carbinyl acetate	MeSH
alpha-Methyl benzyl alcohol acetate	MeSH

Molecular Formula

C₁₀H₁₂O₂

Average Mass

164.2011

Monoisotopic Mass

164.083729628

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

103-45-7

SMILES

Not Available

InChI Identifier

InChI=1S/C10H12O2/c1-8(12-9(2)11)10-6-4-3-5-7-10/h3-8H,1-2H3

InChI Key

QUMXDOLUJCHOAY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzyloxycarbonyls

Direct Parent

Benzyloxycarbonyls

Alternative Parents

Substituents

Benzyloxycarbonyl
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Liquid

Predicted Properties

Not Available

Spectra

Not Available

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0032620

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB010563

KNApSAcK ID

Not Available

Chemspider ID

56133

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

62341

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Antonelli A, Castellari L, Zambonelli C, Carnacini A: Yeast influence on volatile composition of wines. J Agric Food Chem. 1999 Mar;47(3):1139-44. doi: 10.1021/jf9807317. [PubMed:10552428 ]
Verstrepen KJ, Van Laere SD, Vanderhaegen BM, Derdelinckx G, Dufour JP, Pretorius IS, Winderickx J, Thevelein JM, Delvaux FR: Expression levels of the yeast alcohol acetyltransferase genes ATF1, Lg-ATF1, and ATF2 control the formation of a broad range of volatile esters. Appl Environ Microbiol. 2003 Sep;69(9):5228-37. doi: 10.1128/AEM.69.9.5228-5237.2003. [PubMed:12957907 ]
Yannai, Shmuel (2004). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. Boca Raton: Chapman & Hall/CRC..

Showing metabocard for Phenylethyl acetate (MMDBc0033493)

MOL for #<Metabolite:0x00007f46f809de40>

3D MOL for #<Metabolite:0x00007f46f809de40>

3D SDF for #<Metabolite:0x00007f46f809de40>

3D-SDF for #<Metabolite:0x00007f46f809de40>

PDB for #<Metabolite:0x00007f46f809de40>

3D PDB for #<Metabolite:0x00007f46f809de40>

SMILES for #<Metabolite:0x00007f46f809de40>

INCHI for #<Metabolite:0x00007f46f809de40>

Structure for #<Metabolite:0x00007f46f809de40>

3D Structure for #<Metabolite:0x00007f46f809de40>