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Record Information
Version3.6
Creation Date2012-09-11 23:27:07 UTC
Update Date2016-02-11 03:01:13 UTC
HMDB IDHMDB38169
Secondary Accession NumbersNone
Metabolite Identification
Common Name7-Methyl-3-methylene-1,6-octadiene
Description7-Methyl-3-methylene-1,6-octadiene is found in allspice. 7-Methyl-3-methylene-1,6-octadiene is found in many essential oils, e.g. hop oil. 7-Methyl-3-methylene-1,6-octadiene is a flavouring agent.
Structure
Thumb
Synonyms
ValueSource
7-Methyl-3-methyleneocta-1,6-dieneChEBI
beta-MyrceneChEBI
b-MyrceneGenerator
β-myrceneGenerator
2-Methyl-6-methylene-2,7-octadieneHMDB
3-Methylene-7-methyl-1, 6-octadieneHMDB
3-Methylene-7-methyl-1,6-octadieneHMDB
7-Methyl-3-methylene-1,6-octadiene (beta -myrcene)HMDB
7-Methyl-3-methylene-1,6-octadiene (myrcene)HMDB
7-Methyl-3-methylene-octa-1,6-dieneHMDB
7-Methyl-3-methyleneoctadiene-(1,6)HMDB
7-Methyl-3-methylideneocta-1,6-dieneHMDB
b-GeranioleneHMDB
beta -MirceneHMDB
beta -MyrceneHMDB
FEMA 2762HMDB
MyrceneHMDB
Chemical FormulaC10H16
Average Molecular Weight136.234
Monoisotopic Molecular Weight136.125200512
IUPAC Name7-methyl-3-methylideneocta-1,6-diene
Traditional Nameα-myrcene
CAS Registry Number123-35-3
SMILES
CC(C)=CCCC(=C)C=C
InChI Identifier
InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7H,1,4,6,8H2,2-3H3
InChI KeyInChIKey=UAHWPYUMFXYFJY-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentAcyclic monoterpenoids
Alternative Parents
Substituents
  • Acyclic monoterpenoid
  • Alkatriene
  • Acyclic olefin
  • Olefin
  • Hydrocarbon
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
StatusDetected but not Quantified
Origin
  • Food
Biofunction
  • Nutrient
Application
  • Flavoring Agent
  • Nutrient
  • Stabilizers
  • Surfactants and Emulsifiers
Cellular locations
  • Membrane
Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point< -10 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.0056 mg/mL at 25 °CNot Available
LogP4.17Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.077 mg/mLALOGPS
logP4.32ALOGPS
logP3.54ChemAxon
logS-3.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity48.38 m3·mol-1ChemAxon
Polarizability17.53 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
MSMass Spectrum (Electron Ionization)splash10-0006-9000000000-0044238938af2a674670View in MoNA
1D NMR13C NMR SpectrumNot Available
Biological Properties
Cellular Locations
  • Membrane
Biofluid Locations
  • Feces
  • Saliva
Tissue LocationNot Available
PathwaysNot Available
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot ApplicableAdult (>18 years old)Both
Normal
details
FecesDetected but not QuantifiedNot ApplicableAdult (>18 years old)Both
Normal
details
FecesDetected but not QuantifiedNot ApplicableAdult (>18 years old)Both
Normal
details
SalivaDetected but not QuantifiedNot ApplicableAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot ApplicableAdult (>18 years old)Both
Nonalcoholic fatty liver disease (NAFLD)
details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
DrugBank Metabolite IDNot Available
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite IDNot Available
FoodDB IDFDB017400
KNApSAcK IDC00000853
Chemspider ID28993
KEGG Compound IDC06074
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
NuGOwiki LinkHMDB38169
Metagene LinkHMDB38169
METLIN IDNot Available
PubChem Compound31253
PDB IDNot Available
ChEBI ID17221
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Luddeke F, Harder J: Enantiospecific (S)-(+)-linalool formation from beta-myrcene by linalool dehydratase-isomerase. Z Naturforsch C. 2011 Jul-Aug;66(7-8):409-12. [21950166 ]
  2. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.