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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:53:11 UTC
Update Date2019-07-23 06:19:43 UTC
HMDB IDHMDB0035862
Secondary Accession Numbers
  • HMDB35862
Metabolite Identification
Common Name(E)-6,10-Dimethyl-9-methylene-5-undecen-2-one
Description(E)-6,10-Dimethyl-9-methylene-5-undecen-2-one 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. Thus, (e)-6,10-dimethyl-9-methylene-5-undecen-2-one is considered to be an isoprenoid lipid molecule (E)-6,10-Dimethyl-9-methylene-5-undecen-2-one is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, (E)-6,10-Dimethyl-9-methylene-5-undecen-2-one has been detected, but not quantified in, herbs and spices. This could make (e)-6,10-dimethyl-9-methylene-5-undecen-2-one a potential biomarker for the consumption of these foods.
Structure
Data?1563862783
SynonymsNot Available
Chemical FormulaC14H24O
Average Molecular Weight208.3398
Monoisotopic Molecular Weight208.18271539
IUPAC Name(5E)-6,10-dimethyl-9-methylideneundec-5-en-2-one
Traditional Name(5E)-6,10-dimethyl-9-methylideneundec-5-en-2-one
CAS Registry Number64854-44-0
SMILES
CC(C)C(=C)CC\C(C)=C\CCC(C)=O
InChI Identifier
InChI=1S/C14H24O/c1-11(2)13(4)10-9-12(3)7-6-8-14(5)15/h7,11H,4,6,8-10H2,1-3,5H3/b12-7+
InChI KeyGVHYGHSXSIDTDI-KPKJPENVSA-N
Chemical Taxonomy
Description 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.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentKetones
Alternative Parents
Substituents
  • Ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.019 g/LALOGPS
logP4.84ALOGPS
logP4.03ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)19.6ChemAxon
pKa (Strongest Basic)-7.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity67.3 m³·mol⁻¹ChemAxon
Polarizability26.26 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9800000000-2e1033fb978bf7848e74Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4l-2950000000-5a4634bf1d8d759c6a3fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0kal-8910000000-c144b7c68ad830d4c748Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gc0-9200000000-50e876b234fe2bdda9c0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0190000000-d72436696717dc4274c6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-3390000000-2d3ab8059378da66b973Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9500000000-0a01d1fe5ce702da1522Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB014642
KNApSAcK IDC00011507
Chemspider ID4477161
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5318635
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (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.. .