Myrcene (2-hydroxy, 1-carboxylic acid)
Showing entry for Myrcene (2-hydroxy, 1-carboxylic acid)
Identification
- PhytoHub ID
- PHUB001008
- Name
- Myrcene (2-hydroxy, 1-carboxylic acid)
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 184.235
- Monoisotopic Mass
- 184.109944375
- Chemical Formula
- C10H16O3
- IUPAC Name
- 2-hydroxy-7-methyl-3-methylideneoct-6-enoic acid
- InChI Key
- SYKFBYLBABZJJQ-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C10H16O3/c1-7(2)5-4-6-8(3)9(11)10(12)13/h5,9,11H,3-4,6H2,1-2H3,(H,12,13)
- SMILES
CC(C)=CCCC(=C)C(O)C(O)=O
- Structure
Structure for Myrcene (2-hydroxy, 1-carboxylic acid)
Calculated Properties
- Solubility (ALOGPS)
- 6.51e+00 g/l
- LogS (ALOGPS)
- -1.45
- LogP (ALOGPS)
- 1.80
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 5
- Polar Surface Area
- 57.53
- Refractivity
- 51.338499999999996
- Polarizability
- 20.32232765937932
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -4.041001919155678
- pKa (strongest acidic)
- 4.345347397708375
- Number of Rings
- 0
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Metabolite
- Family
- Terpenoid metabolites
- Class
- Monoterpenoid metabolites
- Sub-class
- Not Available
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Myrcene | Terpenoids | Monoterpenoids | Not Available | Show Food Phytochemical |
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
| Food Phytochemical | Food Source | Food Source Group | |||
|---|---|---|---|---|---|
| Myrcene | Apple | Fruit, Pomes | Publications | Show | |
| Myrcene | Beer | Beverages, Alcoholic | Publications | Show | |
| Myrcene | Grape | Fruit, Berries | Publications | Show | |
| Myrcene | Grape wine | Beverages, Alcoholic | Publications | Show | |
| Myrcene | Mandarin orange (Clementine, Tangerine) | Fruit, Citrus | Publications | Show | |
| Myrcene | 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 | Myrcene (2-hydroxy, 1-carboxylic acid) | rabbit | urine | Not Available | Not Available | Not Available | Not Available | C10H16O3 | 184.109944375 | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|