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
MOLSDF3D-SDFPDBSMILESInChI View 3D 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
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Taxonomy

Family
Terpenoids
Class
Diterpenoids
Sub-class
Not Available

Spectra

No spectra information available

Food Sources

NameGroup
Arabica coffeeCoffee and coffee products PublicationsShow
CoffeeCoffee and coffee products PublicationsShow
Robusta coffeeCoffee and coffee products PublicationsShow

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Kahweol Kahweol glucuronidehumanurine (minor)C26H34O9490.5518874 Publications
Kahweol Kahweol sulfatehumanurine (minor)C20H26O6S394.4883325 Publications
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