Showing Compound Wyerone epoxide (FDB002926)

Record Information

Version

1.0

Creation date

2010-04-08 22:05:35 UTC

Update date

2019-11-26 02:58:10 UTC

Primary ID

FDB002926

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Wyerone epoxide

Description

Wyerone epoxide belongs to the class of organic compounds known as furanoid fatty acids. These are fatty acids containing a 5-alkylfuran-2-alkanoic acid. Based on a literature review a small amount of articles have been published on Wyerone epoxide.

CAS Number

60375-16-8

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Methyl (2Z)-3-{5-[3-(3-ethyloxiran-2-yl)prop-2-ynoyl]furan-2-yl}prop-2-enoic acid	HMDB
Wyerone epoxide	db_source

Predicted Properties

Property	Value	Source
Water Solubility	0.046 g/L	ALOGPS
logP	2.26	ALOGPS
logP	2.48	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	18.51	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	69.04 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	72.31 m³·mol⁻¹	ChemAxon
Polarizability	28 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C15H14O5

IUPAC name

methyl (2Z)-3-{5-[3-(3-ethyloxiran-2-yl)prop-2-ynoyl]furan-2-yl}prop-2-enoate

InChI Identifier

InChI=1S/C15H14O5/c1-3-12-14(20-12)8-6-11(16)13-7-4-10(19-13)5-9-15(17)18-2/h4-5,7,9,12,14H,3H2,1-2H3/b9-5-

InChI Key

FRIBCHAVILXSND-UITAMQMPSA-N

Isomeric SMILES

CCC1OC1C#CC(=O)C1=CC=C(O1)\C=C/C(=O)OC

Average Molecular Weight

274.2687

Monoisotopic Molecular Weight

274.084123558

Classification

Description

Belongs to the class of organic compounds known as furanoid fatty acids. These are fatty acids containing a 5-alkylfuran-2-alkanoic acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Furanoid fatty acids

Alternative Parents

Substituents

Furanoid fatty acid
Aryl ketone
Fatty acid ester
Heteroaromatic compound
Furan
Alpha,beta-unsaturated ketone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Carboxylic acid ester
Ketone
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Animal

Plant:

Fabaceae

Biological location:

Biofluid and excreta:

Urine

Subcellular:

Cell and elements:

Extracellular

Process

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 65.69%; H 5.14%; O 29.17%	DFC
Melting Point	Mp 74-76°	DFC
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Wyerone epoxide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00bc-9760000000-74f876827875f38b427d	Spectrum
Predicted GC-MS	Wyerone epoxide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004l-1090000000-f748990bd6cd5fe98478	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0f6y-9450000000-167cdbedc54f660323fb	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9500000000-ee00e21e5c2e45f11ab5	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-1190000000-04ef9b44f82a27d65a94	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-006w-8980000000-9d04d118fed0eef94d6c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-066v-8920000000-b51922c1c04581fd3ae5	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0090000000-0e2bfb9005403ee300ff	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-06dl-7390000000-6c4cebdc11a8ed4c8ef4	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-9300000000-2b901fb3f093dbd0d983	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0190000000-a62642256fca5388f6a4	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-066r-4690000000-a0647dea083601a5f1a4	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00r2-4900000000-57a3908b3e8b59c75ef2	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB30949

CRC / DFC (Dictionary of Food Compounds) ID

CPG29-N:CPG33-K

EAFUS ID

Not Available

Dr. Duke ID

WYERONE-EPOXIDE

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Descriptor	ID	Definition	Reference
fungicide	24127	A substance used to destroy fungal pests.	DUKE
pesticide	25944	Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests.	DUKE
phytoalexin	26115	A toxin made by a plant that acts against an organism attacking it.	DUKE