MiMeDB: Showing metabocard for Ethyl 7-octenoate (MMDBc0033415)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:47:38 UTC

Update Date

2022-08-31 22:35:56 UTC

Metabolite ID

MMDBc0033415

Metabolite Identification

Common Name

Ethyl 7-octenoate

Description

Ethyl 7-octenoate is a volatile ethyl ester found in wine and produced during fermentation by yeast. Ethyl esters are formed by the reaction of ethanol with a fatty acid. They typically have pleasant sweet aromas. The concentrations of ethyl ester decrease over time as a wine ages due to spontaneous hydrolysis.

Structure

MOL SDF PDB SMILES InChI

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 544127                                            
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       5.748   1.155   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       7.081  -1.155   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      11.082   1.155   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.748   0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.416   0.385   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.415   1.155   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.750   1.155   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.081   0.385   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.083   0.385   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.414   0.385   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.417   1.155   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.080   1.155   0.000  0.00  0.00           C+0
CONECT    1    8   10                                                       
CONECT    2    8                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    1    2    6                                                  
CONECT    9    7   11                                                       
CONECT   10    1   12                                                       
CONECT   11    9                                                            
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

Synonyms

Value	Source
Ethyl 7-octenoic acid	Generator

Molecular Formula

C₁₀H₁₈O₂

Average Mass

170.2487

Monoisotopic Mass

170.13067982

IUPAC Name

ethyl oct-7-enoate

Traditional Name

ethyl oct-7-enoate

CAS Registry Number

35194-38-8

SMILES

CCOC(=O)CCCCCC=C

InChI Identifier

InChI=1S/C10H18O2/c1-3-5-6-7-8-9-10(11)12-4-2/h3H,1,4-9H2,2H3

InChI Key

DWMKJZMYLQUIDA-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
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.067 g/L	ALOGPS
logP	3.45	ALOGPS
logP	2.9	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	49.84 m³·mol⁻¹	ChemAxon
Polarizability	20.56 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0005-9100000000-ada3101f780bec60ddeb	2016-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-1900000000-e93bb05acc1d1fd2bd3f	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-009t-9700000000-8b522bbd796c9bf6271d	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-77e9b5fa5118b87fb47c	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01b9-1900000000-b208fb8e3e67d2840cef	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00xs-5900000000-e13d8e36370ecfaf22ca	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0005-9200000000-528169e0f0a611c41538	2016-09-12	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

544127

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Tsakiris A, Koutinas AA, Psarianos C, Kourkoutas Y, Bekatorou A: A new process for wine production by penetration of yeast in uncrushed frozen grapes. Appl Biochem Biotechnol. 2010 Oct;162(4):1109-21. doi: 10.1007/s12010-009-8881-8. Epub 2010 Feb 12. [PubMed:20151225 ]

Showing metabocard for Ethyl 7-octenoate (MMDBc0033415)

MOL for #<Metabolite:0x00007fd0fbe77f60>

3D MOL for #<Metabolite:0x00007fd0fbe77f60>

3D SDF for #<Metabolite:0x00007fd0fbe77f60>

3D-SDF for #<Metabolite:0x00007fd0fbe77f60>

PDB for #<Metabolite:0x00007fd0fbe77f60>

3D PDB for #<Metabolite:0x00007fd0fbe77f60>

SMILES for #<Metabolite:0x00007fd0fbe77f60>

INCHI for #<Metabolite:0x00007fd0fbe77f60>

Structure for #<Metabolite:0x00007fd0fbe77f60>

3D Structure for #<Metabolite:0x00007fd0fbe77f60>