Myrcene
precursor
Showing entry for Myrcene
Identification
- PhytoHub ID
- PHUB000067
- Name
- Myrcene
- Systematic Name
- Not Available
- Synonyms
- Myrcene-beta
- CAS Number
- 123-35-3
- Average Mass
- 136.238
- Monoisotopic Mass
- 136.125200515
- Chemical Formula
- C10H16
- IUPAC Name
- 7-methyl-3-methylideneocta-1,6-diene
- 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
External Links
- ChEBI
- 17221
- PubChem
- 31253
- Chemistry Dashboard
- DTXSID6025692
- KNApSAcK
- C00000853
- MetaboLights
- MTBLC17221
- FooDB (Compounds)
- FDB017400
- PeakForestCompound
- 000060
Taxonomy as Food Phytochemical
- 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 from Online Resources
Record ID | Source | Description | View |
---|---|---|---|
JP004717 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
JP007563 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
JP008399 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
JP011073 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
Food Sources
Name | Group | |||
---|---|---|---|---|
Apple | Fruit, Pomes | Publications | Show | |
Beer | Beverages, Alcoholic | Publications | Show | |
Grape | Fruit, Berries | Publications | Show | |
Grape wine | Beverages, Alcoholic | Publications | Show | |
Mandarin orange (Clementine, Tangerine) | Fruit, Citrus | Publications | Show | |
Parsley | Herbs and Spices | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
Food Phytochemical | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Myrcene | Limonene | rabbit | urine | Not Available | Not Available | Not Available | Not Available | C10H16 | 136.125200515 | Publications | |||
Myrcene | Limonene-8,9-diol | rabbit | urine | Not Available | Not Available | Not Available | Not Available | C10H18O2 | 170.13067982 | Publications | |||
Myrcene | Myrcene-3(10)-glycol | rabbit | urine | Not Available | Not Available | Not Available | Not Available | C10H18O2 | 170.13067982 | Publications | |||
Myrcene | Myrcene (3-Hydroxy, 10-carboxylic acid) | rabbit | urine | Not Available | Not Available | Not Available | Not Available | C10H16O3 | 184.109944375 | Publications | |||
Myrcene | Myrcene-1,2-glycol | rabbit | urine | Not Available | Not Available | Not Available | Not Available | C10H18O2 | 170.13067982 | Publications | |||
Myrcene | Myrcene (2-hydroxy, 1-carboxylic acid) | rabbit | urine | Not Available | Not Available | Not Available | Not Available | C10H16O3 | 184.109944375 | Publications |
Inter-Individual Variations Metabolism
No data on inter-individual variations available