ContaminantDB: (4alpha,5alpha)-11-Eremophilene-2,9-dione

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

Record Information

Version

1.0

Creation Date

2016-05-26 01:05:14 UTC

Update Date

2016-11-09 01:18:51 UTC

Accession Number

CHEM029317

Identification

Common Name

(4alpha,5alpha)-11-Eremophilene-2,9-dione

Class

Small Molecule

Description

(4alpha,5alpha)-11-Eremophilene-2,9-dione is found in citrus. (4alpha,5alpha)-11-Eremophilene-2,9-dione is a constituent of grapefruit (Citrus paradisi) juice

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
(4a,5a)-11-Eremophilene-2,9-dione	Generator
(4Α,5α)-11-eremophilene-2,9-dione	Generator

Chemical Formula

C₁₅H₂₂O₂

Average Molecular Mass

234.334 g/mol

Monoisotopic Mass

234.162 g/mol

CAS Registry Number

Not Available

IUPAC Name

4a,5-dimethyl-3-(prop-1-en-2-yl)-decahydronaphthalene-1,7-dione

Traditional Name

4a,5-dimethyl-3-(prop-1-en-2-yl)-hexahydro-2H-naphthalene-1,7-dione

SMILES

CC1CC(=O)CC2C(=O)CC(CC12C)C(C)=C

InChI Identifier

InChI=1S/C15H22O2/c1-9(2)11-6-14(17)13-7-12(16)5-10(3)15(13,4)8-11/h10-11,13H,1,5-8H2,2-4H3

InChI Key

FFYAYKVAOOBUBP-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids. These are sesquiterpenoids with a structure based either on the eremophilane skeleton, its 8,9-seco derivative, or the furoeremophilane skeleton. Eremophilanes have been shown to be derived from eudesmanes by migration of the methyl group at C-10 to C-5.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids

Alternative Parents

Substituents

Eremophilane sesquiterpenoid
Cyclic ketone
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	0.12 g/L	ALOGPS
logP	1.88	ALOGPS
logP	2.82	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	17.73	ChemAxon
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	67.91 m³·mol⁻¹	ChemAxon
Polarizability	26.89 Å³	ChemAxon
Number of Rings	2	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	splash10-0006-2920000000-7c28f5dee1a69d6cb4fe	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	splash10-000i-0290000000-d823acb38682f5620c9c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kr-3960000000-9ae4d3d0b7aa5f50fef5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0159-9710000000-0f2188104b356b00111c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0090000000-007f0b58e2ae1e42001f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0190000000-ed87a879f017ccde5d10	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0aou-9560000000-63a883b42afe1dad3661	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0390000000-57538c712ed9aada6c3e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-06g0-1920000000-e8d4cc7d39fd6f045a49	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kf-8910000000-0303409c08ae796f55c5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0090000000-9087f47ed0ae51229a17	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0090000000-07e74430afed8b59ccf9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-1910000000-1b75ca3f04a6e4c62260	Spectrum