Kahweol
precursor
Showing entry for Kahweol
Identification
- PhytoHub ID
- PHUB000010
- Name
- Kahweol
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 314.425
- Monoisotopic Mass
- 314.188194697
- Chemical Formula
- C20H26O3
- IUPAC Name
- kahweol
- InChI Key
- JEKMKNDURXDJAD-HWUKTEKMSA-N
- InChI Identifier
InChI=1S/C20H26O3/c1-18-7-5-16-14(6-9-23-16)15(18)4-8-19-10-13(2-3-17(18)19)20(22,11-19)12-21/h5-7,9,13,15,17,21-22H,2-4,8,10-12H2,1H3/t13-,15-,17+,18-,19+,20+/m1/s1
- SMILES
C[C@@]12C=CC3=C(C=CO3)[C@H]1CC[C@@]13C[C@@H](CC[C@@H]21)[C@@](O)(CO)C3
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 2.01e-02 g/l
- LogS (ALOGPS)
- -4.19
- LogP (ALOGPS)
- 2.97
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 1
- Polar Surface Area
- 53.60000000000001
- Refractivity
- 89.51269999999998
- Polarizability
- 35.477037180747686
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.7926234671860763
- pKa (strongest acidic)
- 13.685413916695513
External Links
- PubChem
- 114778
Taxonomy
- Family
- Terpenoids
- Class
- Diterpenoids
- Sub-class
- Not Available
Spectra
No spectra information available
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Arabica coffee | Coffee and coffee products | Publications | Show | |
| Coffee | Coffee and coffee products | Publications | Show | |
| Robusta coffee | Coffee and coffee products | Publications | Show |
Metabolism
| Precursor | Metabolite | Species | Biofluids | |||
|---|---|---|---|---|---|---|
| Kahweol | Kahweol glucuronide | human | urine (minor) | Publications | ||
| Kahweol | Kahweol sulfate | human | urine (minor) | Publications |
Kahweol