Identification

PhytoHub ID
PHUB000067
Name
Myrcene
Systematic Name
Not Available
Synonyms
  • Myrcene-beta
CAS Number
Not Available
Average Mass
136.238
Monoisotopic Mass
136.125200515
Chemical Formula
C10H16
IUPAC Name
α-myrcene
InChI Key
UAHWPYUMFXYFJY-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7H,1,4,6,8H2,2-3H3
SMILES
CC(C)=CCCC(=C)C=C
Structure

Calculated Properties

Solubility (ALOGPS)
7.75e-02 g/l
LogS (ALOGPS)
-3.25
LogP (ALOGPS)
4.32
Hydrogen Acceptors
0
Hydrogen Donors
0
Rotatable Bond Count
4
Polar Surface Area
0.0
Refractivity
48.37899999999999
Polarizability
17.680736601338346
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
Not Available
pKa (strongest acidic)
Not Available
Number of Rings
0
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy

Family
Terpenoids
Class
Monoterpenoids
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Prenol lipids
Super-class
Lipids and lipid-like molecules
Sub-class
Monoterpenoids
Direct Parent Name
Acyclic monoterpenoids
Alternative Parent Names
["Alkatrienes", "Branched unsaturated hydrocarbons", "Unsaturated aliphatic hydrocarbons"]
External Descriptor Annotations
["Acyclic monoterpenoids", "Linear monoterpenes", "a monoterpenoid", "monoterpene"]
Substituent Names
["Acyclic monoterpenoid", "Acyclic olefin", "Aliphatic acyclic compound", "Alkatriene", "Branched unsaturated hydrocarbon", "Hydrocarbon", "Olefin", "Unsaturated aliphatic hydrocarbon", "Unsaturated hydrocarbon"]

Spectra

Record IDSourceDescriptionView
JP004717MassBankEI-B Spectrum - -, [M]+*View Spectra
JP007563MassBankEI-B Spectrum - -, [M]+*View Spectra
JP008399MassBankEI-B Spectrum - -, [M]+*View Spectra
JP011073MassBankEI-B Spectrum - -, [M]+*View Spectra

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginFormulaMonoisotopic mass
Myrcene LimonenerabbiturineNot AvailableC10H16136.125200515 Publications
Myrcene Limonene-8,9-diolrabbiturineNot AvailableC10H18O2170.13067982 Publications
Myrcene Myrcene-3(10)-glycolrabbiturineNot AvailableC10H18O2170.13067982 Publications
Myrcene Myrcene (3-Hydroxy, 10-carboxylic acid)rabbiturineNot AvailableC10H16O3184.109944375 Publications
Myrcene Myrcene-1,2-glycolrabbiturineNot AvailableC10H18O2170.13067982 Publications
Myrcene Myrcene (2-hydroxy, 1-carboxylic acid)rabbiturineNot AvailableC10H16O3184.109944375 Publications
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