precursor

Showing entry for Myrcene

Identification

PhytoHub ID
PHUB000067
Name
Myrcene
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
MOLSDF3D-SDFPDBSMILESInChI View 3D 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
48.379
Polarizability
17.530537915576538
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
Not Available
pKa (strongest acidic)
Not Available
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Taxonomy

Family
Terpenoids
Class
Monoterpenoids
Sub-class
Not Available

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

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Myrcene LimonenerabbiturineC10H16136.125200515 Publications
Myrcene Limonene-8,9-diolrabbiturineC10H18O2170.13067982 Publications
Myrcene Myrcene-3(10)-glycolrabbiturineC10H18O2170.13067982 Publications
Myrcene Myrcene (3-Hydroxy, 10-carboxylic acid)rabbiturineC10H16O3184.109944375 Publications
Myrcene Myrcene-1,2-glycolrabbiturineC10H18O2170.13067982 Publications
Myrcene Myrcene (2-hydroxy, 1-carboxylic acid)rabbiturineC10H16O3184.109944375 Publications
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