precursor

Showing entry for Kahweol palmitate

Identification

PhytoHub ID
PHUB002035
Name
Kahweol palmitate
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
552.84
Monoisotopic Mass
552.417860283
Chemical Formula
C36H56O4
IUPAC Name
{17-hydroxy-12-methyl-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-5(9),6,10-trien-17-yl}methyl hexadecanoate
InChI Key
UMZARYXKQBKPOL-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C36H56O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-33(37)40-27-36(38)26-35-23-19-30-29-21-24-39-31(29)20-22-34(30,2)32(35)18-17-28(36)25-35/h20-22,24,28,30,32,38H,3-19,23,25-27H2,1-2H3
SMILES
CCCCCCCCCCCCCCCC(=O)OCC1(O)CC23CC1CCC2C1(C)C=CC2=C(C=CO2)C1CC3
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.30e-03 g/l
LogS (ALOGPS)
-5.63
LogP (ALOGPS)
8.76
Hydrogen Acceptors
2
Hydrogen Donors
1
Rotatable Bond Count
17
Polar Surface Area
59.67
Refractivity
163.10410000000002
Polarizability
68.71838191143712
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.792598844970369
pKa (strongest acidic)
13.752198991897757
Number of Rings
5
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
Yes

Taxonomy as Food Phytochemical

Family
Terpenoids
Class
Diterpenoids
Sub-class
Not Available

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

NameGroup
Arabica coffeeCoffee and coffee products PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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