Myrcene
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
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
External Links
- ChEBI
- 17221
- PubChem
- 31253
- Chemistry Dashboard
- DTXSID6025692
- KNApSAcK
- C00000853
- MetaboLights
- MTBLC17221
- FooDB (Compounds)
- FDB017400
Taxonomy
- Family
- Terpenoids
- Class
- Monoterpenoids
- Sub-class
- Not Available
Spectra
| 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 | |
| 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 |
Metabolism
| Precursor | Metabolite | Species | Biofluids | |||
|---|---|---|---|---|---|---|
| Myrcene | Limonene | rabbit | urine | Publications | ||
| Myrcene | Limonene-8,9-diol | rabbit | urine | Publications | ||
| Myrcene | Myrcene-3(10)-glycol | rabbit | urine | Publications | ||
| Myrcene | Myrcene (3-Hydroxy, 10-carboxylic acid) | rabbit | urine | Publications | ||
| Myrcene | Myrcene-1,2-glycol | rabbit | urine | Publications | ||
| Myrcene | Myrcene (2-hydroxy, 1-carboxylic acid) | rabbit | urine | Publications |
Myrcene