Perillyl aldehyde metabolite 4
Showing entry for Perillyl aldehyde metabolite 4
Identification
- PhytoHub ID
- PHUB001025
- Name
- Perillyl aldehyde metabolite 4
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 164.204
- Monoisotopic Mass
- 164.083729626
- Chemical Formula
- C10H12O2
- IUPAC Name
- 4-isopropylbenzoic acid
- InChI Key
- CKMXAIVXVKGGFM-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C10H12O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H,11,12)
- SMILES
CC(C)C1=CC=C(C=C1)C(O)=O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 2.77e-01 g/l
- LogS (ALOGPS)
- -2.77
- LogP (ALOGPS)
- 2.86
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 2
- Polar Surface Area
- 37.3
- Refractivity
- 47.505
- Polarizability
- 18.080032768687843
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- Not Available
- pKa (strongest acidic)
- 4.2345883736751375
External Links
No external links
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 4 | rabbit | urine | C10H12O2 | 164.083729626 | Publications |
Perillyl aldehyde metabolite 4