Bovine Metabolome Database: Showing metabocard for Oenanthic ether (BMDB0000798)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-09-30 22:36:45 UTC

Update Date

2020-04-22 15:05:22 UTC

BMDB ID

BMDB0000798

Secondary Accession Numbers

BMDB00798

Metabolite Identification

Common Name

Oenanthic ether

Description

Oenanthic ether, also known as ethyl enanthate or grape oil, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Thus, oenanthic ether is considered to be a fatty ester. Based on a literature review a small amount of articles have been published on Oenanthic ether.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Enanthic acid ethyl ester	ChEBI
Ethyl enanthate	ChEBI
Grape oil	ChEBI
Heptanoic acid ethyl ester	ChEBI
Wine oil	ChEBI
Enanthate ethyl ester	Generator
Ethyl enanthic acid	Generator
Heptanoate ethyl ester	Generator
Cognac oil	HMDB
Enanthylic ether	HMDB
Ethyl heptanoate	HMDB
Ethyl heptanoic acid	HMDB
Ethyl heptoate	HMDB
Ethyl heptoic acid	HMDB
Ethyl heptylate	HMDB
Ethyl N-heptanoate	HMDB
Ethyl N-heptanoic acid	HMDB
Ethyl oenanthate	HMDB
Ethyl oenanthylate	HMDB
Heptanoic acid, ethyl ester	HMDB
Oenanthic ether	ChEBI

Chemical Formula

C₉H₁₈O₂

Average Molecular Weight

158.238

Monoisotopic Molecular Weight

158.13067982

IUPAC Name

ethyl heptanoate

Traditional Name

wine oil

CAS Registry Number

106-30-9

SMILES

CCCCCCC(=O)OCC

InChI Identifier

InChI=1S/C9H18O2/c1-3-5-6-7-8-9(10)11-4-2/h3-8H2,1-2H3

InChI Key

TVQGDYNRXLTQAP-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

fatty acid ethyl ester (CHEBI:86618 )

Ontology

Status

Expected but not Quantified

Origin

Endogenous

Exogenous

Biofunction

Not Available

Application

Not Available

Cellular locations

Cell membrane
Cytoplasm
Membrane

Physical Properties

State

Liquid

Experimental Properties

Property	Value	Reference
Melting Point	-66.1 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.29 mg/mL	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.39	ALOGPS
logP	2.76	ChemAxon
logS	-2.7	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	7	ChemAxon
Refractivity	45.19 m³·mol⁻¹	ChemAxon
Polarizability	19.56 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	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-01rf-9100000000-a353a37f3708e92c2326	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-01rf-9100000000-a353a37f3708e92c2326	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0553-9100000000-c72923dafa1d44429851	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	View in JSpectraViewer
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-003r-9000000000-9edaac31bd434dc702a7	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-0059-9000000000-36de8965c80f28b4afaf	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-040r-9000000000-c237534a2830dcfb14d2	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI M-80B) , Positive	splash10-01rf-9100000000-26f45931ddf7c8d9be90	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-2900000000-8f4bb59da32813b7c338	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-08mj-9500000000-70417efdee62172288ed	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-14c4bdffefb7863d3375	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0bt9-1900000000-80d3ab1a9e4d27b04976	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-08fr-5900000000-99f864a6cd5be1c2bb2d	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01oy-9200000000-0cc7b2dca091fc5d8b6d	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0bu9-9300000000-c393817198ce2e94c629	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0596-9000000000-9144c2f812b39480c03f	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-ff3765e20f589914f031	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-08fr-0900000000-21c18f41de3d04acc532	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01ox-9600000000-96a4f6f14aec365c5229	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9400000000-bcea0bb57c9b884b7e98	View in MoNA
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, experimental)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 25.16 MHz, CDCl₃, experimental)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, CDCl₃, experimental)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, CDCl₃, experimental)	Not Available	View in JSpectraViewer
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, CD₃OD, experimental)	Not Available	View in JSpectraViewer

Biological Properties

Cellular Locations

Cell membrane
Cytoplasm
Membrane

Biospecimen Locations

Not Available

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

External Links

HMDB ID

HMDB0000798

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB008200

KNApSAcK ID

C00052891

Chemspider ID

7509

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Ethyl_heptanoate

METLIN ID

5763

PubChem Compound

7797

PDB ID

Not Available

ChEBI ID

86618

References

Synthesis Reference

Gogichaishvili, E. A. Conditions of formation and accumulation of ethyl enanthate. Tr. Inst. Sadovodstva, Vinogradarstva i Vinodeliya, Akad. Sel'skokhoz. Nauk Gruz. SSR (1961), 13 413-18.

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Oenanthic ether (BMDB0000798)

Structure for BMDB0000798 (Oenanthic ether)