ContaminantDB: Wyerone epoxide

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-25 22:02:46 UTC

Update Date

2016-11-09 01:17:59 UTC

Accession Number

CHEM024965

Identification

Common Name

Wyerone epoxide

Class

Small Molecule

Description

Wyerone epoxide is found in broad bean. Wyerone epoxide is a constituent of broad bean Vicia faba seedlings infected with Botrytis species

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

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

Chemical Formula

C₁₅H₁₄O₅

Average Molecular Mass

274.269 g/mol

Monoisotopic Mass

274.084 g/mol

CAS Registry Number

60375-16-8

IUPAC Name

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

Traditional Name

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

SMILES

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

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

Chemical Taxonomy

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

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

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	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00bc-9760000000-74f876827875f38b427d	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004l-1090000000-f748990bd6cd5fe98478	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0f6y-9450000000-167cdbedc54f660323fb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9500000000-ee00e21e5c2e45f11ab5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-1190000000-04ef9b44f82a27d65a94	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-006w-8980000000-9d04d118fed0eef94d6c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-066v-8920000000-b51922c1c04581fd3ae5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0090000000-0e2bfb9005403ee300ff	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-06dl-7390000000-6c4cebdc11a8ed4c8ef4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-9300000000-2b901fb3f093dbd0d983	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0190000000-a62642256fca5388f6a4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-066r-4690000000-a0647dea083601a5f1a4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00r2-4900000000-57a3908b3e8b59c75ef2	Spectrum