ContaminantDB: Dihydrowyerol

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

Record Information

Version

1.0

Creation Date

2016-05-26 03:43:38 UTC

Update Date

2016-11-09 01:20:47 UTC

Accession Number

CHEM032825

Identification

Common Name

Dihydrowyerol

Class

Small Molecule

Description

Dihydrowyerol is found in pulses. Dihydrowyerol is a constituent of broad bean Vicia faba 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-(1-hydroxyhept-2-yn-1-yl)furan-2-yl]prop-2-enoic acid	HMDB

Chemical Formula

C₁₅H₁₈O₄

Average Molecular Mass

262.301 g/mol

Monoisotopic Mass

262.121 g/mol

CAS Registry Number

70711-58-9

IUPAC Name

methyl (2Z)-3-[5-(1-hydroxyhept-2-yn-1-yl)furan-2-yl]prop-2-enoate

Traditional Name

methyl (2Z)-3-[5-(1-hydroxyhept-2-yn-1-yl)furan-2-yl]prop-2-enoate

SMILES

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

InChI Identifier

InChI=1S/C15H18O4/c1-3-4-5-6-7-13(16)14-10-8-12(19-14)9-11-15(17)18-2/h8-11,13,16H,3-5H2,1-2H3/b11-9-

InChI Key

LQJHQXFOPADMRA-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
Fatty alcohol
Fatty acid ester
Hydroxy fatty acid
Furan
Heteroaromatic compound
Methyl ester
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Aromatic alcohol
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
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	0.036 g/L	ALOGPS
logP	3.25	ALOGPS
logP	3.19	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	11.84	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	59.67 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	73.47 m³·mol⁻¹	ChemAxon
Polarizability	29.13 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	splash10-03l4-6980000000-a7639c76bc1200ce8823	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0fk9-9153000000-0f241e00786115772337	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	splash10-03e9-0090000000-07022d35de9f7ce5ff5d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0540-9620000000-1f509d6e1cf5beef1b6f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0pi3-9400000000-32a417e98c037e1bba9a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-1290000000-f9ce959a05f65cdebdbb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03gi-4960000000-2d03d8e7fe3ecdf7988c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0avm-5900000000-702813a56eba7b8d8df1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-2490000000-c4695806575a9aad230b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fe0-4960000000-d0a4a27e58df87eeccfd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000f-9200000000-69a1f11a182069d3fd06	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01p9-0970000000-c4da58fec6948db375f4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-06rf-6940000000-d6c492a7748ac2f00a4f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kf-9300000000-05bd2f62112efaf5fb2b	Spectrum