NAV

(5Z,7E,9)-decatrien-2-one

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
(5Z,7E,9)-decatrien-2-one
DrugBank Accession Number
DB15619
Background

An compound produced by Fomitopsis betulina, an edible fungus commonly called the birch polypore. Similar to (5E,7E,9)-decatrien-2-one, it has a strong pineapple aroma.1

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 150.221
Monoisotopic: 150.104465071
Chemical Formula
C10H14O
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
Not Available
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbonyl compounds
Direct Parent
Ketones
Alternative Parents
Organic oxides / Hydrocarbon derivatives
Substituents
Aliphatic acyclic compound / Hydrocarbon derivative / Ketone / Organic oxide
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
YYXSUQQUWMLOOB-YTXTXJHMSA-N
InChI
InChI=1S/C10H14O/c1-3-4-5-6-7-8-9-10(2)11/h3-7H,1,8-9H2,2H3/b5-4+,7-6+
IUPAC Name
(5E,7E)-deca-5,7,9-trien-2-one
SMILES
CC(=O)CC\C=C\C=C\C=C

References

General References
  1. Grosse M, Pendzialeck T, Fohrer J, Berger RG, Krings U: (5E/Z,7E,9)-Decatrien-2-ones, Pineapple-like Flavors from Fomitopsis betulina-Structure Elucidation and Sensorial Properties. J Agric Food Chem. 2019 Dec 6. doi: 10.1021/acs.jafc.9b06105. [Article]
Not Available

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0608 mg/mLALOGPS
logP2.34ALOGPS
logP2.45Chemaxon
logS-3.4ALOGPS
pKa (Strongest Acidic)19.6Chemaxon
pKa (Strongest Basic)-7.3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area17.07 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity50.7 m3·mol-1Chemaxon
Polarizability18.55 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-005c-9200000000-e01420672861b642f505
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0900000000-440927e728ee1dcf7499
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00nf-9000000000-6e24234faa0fa7307e57
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a5a-4900000000-af79e34e197200038746
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-016u-9100000000-90c10fd719e40068847d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9100000000-f72912b3d6ef80769ea0
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at February 21, 2020 18:48 / Updated at June 12, 2020 16:53