ContaminantDB: Dihydrowyerone

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

Record Information

Version

1.0

Creation Date

2016-05-25 22:02:44 UTC

Update Date

2016-11-09 01:17:59 UTC

Accession Number

CHEM024964

Identification

Common Name

Dihydrowyerone

Class

Small Molecule

Description

Dihydrowyerone is found in pulses. Dihydrowyerone is a minor constituent of broad bean Vicia faba infected with Botrytis specie

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

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

Chemical Formula

C₁₅H₁₆O₄

Average Molecular Mass

260.285 g/mol

Monoisotopic Mass

260.105 g/mol

CAS Registry Number

Not Available

IUPAC Name

methyl (2Z)-3-[5-(hept-2-ynoyl)furan-2-yl]prop-2-enoate

Traditional Name

methyl (2Z)-3-[5-(hept-2-ynoyl)furan-2-yl]prop-2-enoate

SMILES

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

InChI Identifier

InChI=1S/C15H16O4/c1-3-4-5-6-7-13(16)14-10-8-12(19-14)9-11-15(17)18-2/h8-11H,3-5H2,1-2H3/b11-9-

InChI Key

YFUCCGZVKDFREC-LUAWRHEFSA-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
Furan
Methyl ester
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Alpha,beta-unsaturated ketone
Heteroaromatic compound
Ketone
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
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	0.026 g/L	ALOGPS
logP	3.27	ALOGPS
logP	3.63	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	56.51 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	72.94 m³·mol⁻¹	ChemAxon
Polarizability	28.15 Å³	ChemAxon
Number of Rings	1	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	splash10-004i-4930000000-06589d408edd6ff68034	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	splash10-03fr-0090000000-4d0b4260df5a7e8400be	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0019-7940000000-0b11a04318ee95111caa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0v4l-9400000000-1de20dc1becabe045059	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-1290000000-26fed9ecd8bf3c70f396	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a7i-5970000000-f004e5e51702f5ea8e57	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0aov-5900000000-08d5ad37461ea01884dd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-052r-0970000000-f7344eeacc876940cef6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-052o-9630000000-cb1b4953b0178ddd4aed	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kf-9200000000-648b1586cc93f804ce7d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-1290000000-8f0f10ec8ed409ad0200	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kr-2960000000-a40d91f6bd1dbaa11d57	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000j-9400000000-d68268c2eb36bd67f8a9	Spectrum