Identification

PhytoHub ID
PHUB002030
Name
Cafestol palmitate
Systematic Name
Not Available
Synonyms
  • Hexadecanoic acid
CAS Number
Not Available
Average Mass
568.883
Monoisotopic Mass
568.449160412
Chemical Formula
C37H60O4
IUPAC Name
[(1S,4S,12S,13R,16R,17R)-17-hydroxy-12-methyl-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-5(9),6-dien-17-yl]methyl heptadecanoate
InChI Key
YKXJCUWHMPOGTD-GCWFXXEKSA-N
InChI Identifier
InChI=1S/C37H60O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-34(38)41-28-37(39)27-36-24-20-31-30-22-25-40-32(30)21-23-35(31,2)33(36)19-18-29(37)26-36/h22,25,29,31,33,39H,3-21,23-24,26-28H2,1-2H3/t29-,31-,33+,35-,36+,37+/m1/s1
SMILES
[H][C@]12CC[C@@]34C[C@@H](CC[C@@]3([H])[C@]1(C)CCC1=C2C=CO1)[C@@](O)(COC(=O)CCCCCCCCCCCCCCCC)C4
Structure

Calculated Properties

Solubility (ALOGPS)
1.33e-03 g/l
LogS (ALOGPS)
-5.63
LogP (ALOGPS)
8.89
Hydrogen Acceptors
2
Hydrogen Donors
1
Rotatable Bond Count
18
Polar Surface Area
59.67000000000001
Refractivity
166.74249999999998
Polarizability
72.4850545218626
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.745392583663205
pKa (strongest acidic)
13.752214944221015
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
["Benzofurans", "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", "Benzofuran", "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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