precursor

Showing entry for Kahweol oleate

Identification

PhytoHub ID
PHUB002034
Name
Kahweol oleate
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
578.878
Monoisotopic Mass
578.433510348
Chemical Formula
C38H58O4
IUPAC Name
[(1S,12R,17S)-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 (9Z)-octadec-9-enoate
InChI Key
MDXDAWWJXQHCAA-AVLAEDCVSA-N
InChI Identifier
InChI=1S/C38H58O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-35(39)42-29-38(40)28-37-25-21-32-31-23-26-41-33(31)22-24-36(32,2)34(37)20-19-30(38)27-37/h10-11,22-24,26,30,32,34,40H,3-9,12-21,25,27-29H2,1-2H3/b11-10-/t30?,32?,34?,36-,37-,38+/m0/s1
SMILES
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@]1(O)C[C@]23CC1CCC2[C@@]1(C)C=CC2=C(C=CO2)C1CC3
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.14e-03 g/l
LogS (ALOGPS)
-5.70
LogP (ALOGPS)
9.35
Hydrogen Acceptors
2
Hydrogen Donors
1
Rotatable Bond Count
18
Polar Surface Area
59.67
Refractivity
173.4227
Polarizability
72.04790515536072
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

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Naphthofurans
Super-class
Organoheterocyclic compounds
Sub-class
Not Available
Direct Parent Name
Naphthofurans
Alternative Parent Names
["Carbonyl compounds", "Carboxylic acid esters", "Cyclic alcohols and derivatives", "Fatty acid esters", "Furans", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Oxacyclic compounds", "Tertiary alcohols"]
External Descriptor Annotations
Not Available
Substituent Names
["Alcohol", "Aromatic heteropolycyclic compound", "Carbonyl group", "Carboxylic acid derivative", "Carboxylic acid ester", "Cyclic alcohol", "Fatty acid ester", "Fatty acyl", "Furan", "Heteroaromatic compound", "Hydrocarbon derivative", "Monocarboxylic acid or derivatives", "Naphthofuran", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Oxacycle", "Tertiary alcohol"]

Spectra from Online Resources

No spectra information available

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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