MiMeDB: Showing metabocard for ethyl-9-decenoate (MMDBc0033449)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:49:04 UTC

Update Date

2022-08-31 22:36:11 UTC

Metabolite ID

MMDBc0033449

Metabolite Identification

Common Name

ethyl-9-decenoate

Description

Ethyl-9-decenoate 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    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       0.000  -6.677   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.539  -6.677   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.314  -5.346   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.853  -5.346   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.629  -4.004   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.167  -4.004   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.943  -2.673   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.482  -2.673   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.257  -1.331   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.796  -1.331   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.571   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.539  -4.004   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.314  -2.673   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.000  -4.004   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   12                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    3   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

Synonyms

Value	Source
Ethyl-9-decenoic acid	Generator

Molecular Formula

C₁₂H₂₂O₂

Average Mass

198.3019

Monoisotopic Mass

198.161979948

IUPAC Name

2-ethyldec-9-enoic acid

Traditional Name

2-ethyldec-9-enoic acid

CAS Registry Number

67233-91-4

SMILES

CCC(CCCCCCC=C)C(O)=O

InChI Identifier

InChI=1S/C12H22O2/c1-3-5-6-7-8-9-10-11(4-2)12(13)14/h3,11H,1,4-10H2,2H3,(H,13,14)

InChI Key

OHWFOMYHPLMVHI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Medium-chain fatty acids

Alternative Parents

Substituents

Medium-chain fatty acid
Branched fatty acid
Unsaturated fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
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	0.014 g/L	ALOGPS
logP	4.27	ALOGPS
logP	4.27	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	5.03	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	58.7 m³·mol⁻¹	ChemAxon
Polarizability	24.43 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	splash10-0007-9400000000-6e39632a72ddc16089ac	2016-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0900000000-04c2e5f44049d539b75c	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-115a-5900000000-9f1a2583862c266a4fd7	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05mo-9100000000-f478a7530e1a9360b6c4	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-fc318f5973f3152d71a6	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udj-1900000000-51a1cf8bdd88ad6b9750	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0f6x-9700000000-3472663e31ac3e269faa	2016-09-12	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	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

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

17825053

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Gallardo-Chacon JJ, Vichi S, Lopez-Tamames E, Buxaderas S: Changes in the sorption of diverse volatiles by Saccharomyces cerevisiae lees during sparkling wine aging. J Agric Food Chem. 2010 Dec 8;58(23):12426-30. doi: 10.1021/jf103086e. Epub 2010 Nov 12. [PubMed:21073195 ]

Showing metabocard for ethyl-9-decenoate (MMDBc0033449)

MOL for #<Metabolite:0x00007fdb58878f30>

3D MOL for #<Metabolite:0x00007fdb58878f30>

3D SDF for #<Metabolite:0x00007fdb58878f30>

3D-SDF for #<Metabolite:0x00007fdb58878f30>

PDB for #<Metabolite:0x00007fdb58878f30>

3D PDB for #<Metabolite:0x00007fdb58878f30>

SMILES for #<Metabolite:0x00007fdb58878f30>

INCHI for #<Metabolite:0x00007fdb58878f30>

Structure for #<Metabolite:0x00007fdb58878f30>

3D Structure for #<Metabolite:0x00007fdb58878f30>