Cafestol stearate
precursor
Showing entry for Cafestol stearate
Identification
- PhytoHub ID
- PHUB002031
- Name
- Cafestol stearate
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 596.937
- Monoisotopic Mass
- 596.480460541
- Chemical Formula
- C39H64O4
- 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 nonadecanoate
- InChI Key
- FNJONHVYAFLGBB-HUQKSBPVSA-N
- InChI Identifier
InChI=1S/C39H64O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-36(40)43-30-39(41)29-38-26-22-33-32-24-27-42-34(32)23-25-37(33,2)35(38)21-20-31(39)28-38/h24,27,31,33,35,41H,3-23,25-26,28-30H2,1-2H3/t31-,33-,35+,37-,38+,39+/m1/s1
- SMILES
[H][C@]12CC[C@@]34C[C@@H](CC[C@@]3([H])[C@]1(C)CCC1=C2C=CO1)[C@@](O)(COC(=O)CCCCCCCCCCCCCCCCCC)C4
- Structure
Structure for Cafestol stearate
Calculated Properties
- Solubility (ALOGPS)
- 1.22e-03 g/l
- LogS (ALOGPS)
- -5.69
- LogP (ALOGPS)
- 9.34
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 20
- Polar Surface Area
- 59.67000000000001
- Refractivity
- 175.94449999999998
- Polarizability
- 76.82696254117118
- 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
External Links
- PubChem
- 102305906
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 Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Arabica coffee | Coffee and coffee products | Publications | Show |
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