MiMeDB: Showing metabocard for Ethyldihydrocinnamate (MMDBc0033639)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:57:01 UTC

Update Date

2024-09-29 12:31:25 UTC

Metabolite ID

MMDBc0033639

Metabolite Identification

Common Name

Ethyldihydrocinnamate

Description

Ethyl (±)-2-ethyl-3-phenylpropanoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on Ethyl (±)-2-ethyl-3-phenylpropanoate.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Ethyl (±)-2-ethyl-3-phenylpropanoic acid	Generator
Benzenepropanoic acid, alpha-ethyl-, ethyl ester	HMDB
Ethyl 2-benzylbutanoate	HMDB
Ethyl 2-benzylbutyrate	HMDB
Ethyl 2-ethyl-3-phenylpropanoate	HMDB
Ethyl 2-ethylbenzenepropanoate	HMDB
Ethyl 2-ethyldihydrocinnamate	HMDB
Ethyl alpha-ethylbenzenepropanoate	HMDB
Ethyl alpha-ethylhydrocinnamate	HMDB
FEMA 3341	HMDB
Hydrocinnamic acid, alpha-ethyl-, ethyl ester	HMDB
Ethyl 2-ethyl-3-phenylpropanoic acid	Generator

Molecular Formula

C₁₃H₁₈O₂

Average Mass

206.2808

Monoisotopic Mass

206.13067982

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

2021-28-5

SMILES

Not Available

InChI Identifier

InChI=1S/C13H18O2/c1-3-12(13(14)15-4-2)10-11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3

InChI Key

QDCUBAFTOOPBFR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Benzenoid
Monocyclic benzene moiety
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

Solid

Predicted Properties

Not Available

Spectra

Not Available

Biological Properties

Cellular Locations

Extracellular
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

HMDB0037194

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016196

KNApSAcK ID

Not Available

Chemspider ID

56249

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

62469

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. doi: 10.1038/35036052. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. doi: 10.1194/jlr.R600022-JLR200. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. doi: 10.1194/jlr.R700005-JLR200. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
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..
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Ethyldihydrocinnamate (MMDBc0033639)

MOL for #<Metabolite:0x0000559d054e6c20>

3D MOL for #<Metabolite:0x0000559d054e6c20>

3D SDF for #<Metabolite:0x0000559d054e6c20>

3D-SDF for #<Metabolite:0x0000559d054e6c20>

PDB for #<Metabolite:0x0000559d054e6c20>

3D PDB for #<Metabolite:0x0000559d054e6c20>

SMILES for #<Metabolite:0x0000559d054e6c20>

INCHI for #<Metabolite:0x0000559d054e6c20>

Structure for #<Metabolite:0x0000559d054e6c20>

3D Structure for #<Metabolite:0x0000559d054e6c20>