Perillyl aldehyde metabolite 1
Showing entry for Perillyl aldehyde metabolite 1
Identification
- PhytoHub ID
- PHUB001022
- Name
- Perillyl aldehyde metabolite 1
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 152.237
- Monoisotopic Mass
- 152.120115135
- Chemical Formula
- C10H16O
- IUPAC Name
- (-)-perillyl alcohol
- InChI Key
- NDTYTMIUWGWIMO-SNVBAGLBSA-N
- InChI Identifier
InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,10-11H,1,4-7H2,2H3/t10-/m1/s1
- SMILES
CC(=C)[C@H]1CCC(CO)=CC1
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 1.90e+00 g/l
- LogS (ALOGPS)
- -1.90
- LogP (ALOGPS)
- 2.50
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 2
- Polar Surface Area
- 20.23
- Refractivity
- 48.254999999999995
- Polarizability
- 18.24945808747195
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -1.986736242852114
- pKa (strongest acidic)
- 16.85657008950134
External Links
- ChEBI
- 10782
- PubChem
- 369312
- MetaboLights
- MTBLC10782
- FooDB (Compounds)
- FDB014925
Precursor Taxonomy
| Precursor | Family | Class | Sub-class | |
|---|---|---|---|---|
| Perillyl aldehyde | Terpenoids | Monoterpenoids | Not Available | Show Precursor |
Spectra
No spectra information available
Food Sources
| Precursor | Food Source | Food Source Group | |||
|---|---|---|---|---|---|
| Perillyl aldehyde | Mandarin orange (Clementine, Tangerine) | Fruit, Citrus | Publications | Show |
Metabolism
| Precursor | Metabolite | Species | Biofluids | Formula | Monoisotopic mass | |||
|---|---|---|---|---|---|---|---|---|
| Perillyl aldehyde | Perillyl aldehyde metabolite 1 | rabbit | urine | C10H16O | 152.120115135 | Publications |
Perillyl aldehyde metabolite 1