ContaminantDB: 5,9:6,9-Diepoxy-3-megastigmene

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

Record Information

Version

1.0

Creation Date

2016-05-26 02:29:30 UTC

Update Date

2016-11-09 01:19:13 UTC

Accession Number

CHEM031224

Identification

Common Name

5,9:6,9-Diepoxy-3-megastigmene

Class

Small Molecule

Description

5,9:6,9-Diepoxy-3-megastigmene is found in alcoholic beverages. 5,9:6,9-Diepoxy-3-megastigmene is a constituent of quince fruit (Cydonia oblonga) brandy and Riesling wine.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
2,2,6,8-Tetramethyl-7,11-dioxatricyclo[6.2.1.01,6]undec-4-ene	HMDB

Chemical Formula

C₁₃H₂₀O₂

Average Molecular Mass

208.297 g/mol

Monoisotopic Mass

208.146 g/mol

CAS Registry Number

Not Available

IUPAC Name

2,2,6,8-tetramethyl-7,11-dioxatricyclo[6.2.1.0¹,⁶]undec-4-ene

Traditional Name

2,2,6,8-tetramethyl-7,11-dioxatricyclo[6.2.1.0¹,⁶]undec-4-ene

SMILES

CC12CCC3(O1)C(C)(O2)C=CCC3(C)C

InChI Identifier

InChI=1S/C13H20O2/c1-10(2)6-5-7-11(3)13(10)9-8-12(4,14-11)15-13/h5,7H,6,8-9H2,1-4H3

InChI Key

QXHORPLJTIHQGR-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Ketals

Alternative Parents

Substituents

Ketal
Oxane
Tetrahydrofuran
Meta-dioxolane
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	0.044 g/L	ALOGPS
logP	3.29	ALOGPS
logP	2.81	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	18.46 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	59.94 m³·mol⁻¹	ChemAxon
Polarizability	23.69 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	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	splash10-0006-7900000000-069396d45e3b6a79f3fc	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	splash10-0a4i-0090000000-4eb8ff4e89af04ef391b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9370000000-51e39f808704eed721fd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0aou-9100000000-6eaa43d87f99b1cbbf8e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0090000000-913dedc56c9efc8c09b7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0390000000-09a5c5562cb95e2c3376	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004l-2900000000-239ded508c2665de6ff0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0090000000-43a9bdbf7663e467c30d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0090000000-43a9bdbf7663e467c30d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-0290000000-24af5dcd0be210980e3e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0090000000-6638fe304d1153357042	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0490000000-bc26c8a44dd80ba2d79c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9680000000-48e8eead4c0453a4a331	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0037776

FooDB ID

FDB016918

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

35014468

ChEBI ID

Not Available

PubChem Compound ID

536987

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

5,9:6,9-Diepoxy-3-megastigmene (CHEM031224)

Structure for CHEM031224: 5,9:6,9-Diepoxy-3-megastigmene