5-Pentadecylresorcinol
precursor
Showing entry for 5-Pentadecylresorcinol
Identification
- PhytoHub ID
- PHUB000561
- Name
- 5-Pentadecylresorcinol
- Systematic Name
- 5-pentadecylbenzene-1,3-diol
- Synonyms
- 5-N-Pentadecylresorcinol
- 5-Pentadecyl-1,3-benzenediol
- Adipostatin A
- Cardol
- CAS Number
- 3158-56-3
- Average Mass
- 320.517
- Monoisotopic Mass
- 320.271530399
- Chemical Formula
- C21H36O2
- IUPAC Name
- 5-pentadecylbenzene-1,3-diol
- InChI Key
- KVVSCMOUFCNCGX-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C21H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h16-18,22-23H,2-15H2,1H3
- SMILES
CCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1
- Structure
Structure for 5-Pentadecylresorcinol
Calculated Properties
- Solubility (ALOGPS)
- 3.83e-04 g/l
- LogS (ALOGPS)
- -5.92
- LogP (ALOGPS)
- 8.18
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 14
- Polar Surface Area
- 40.46
- Refractivity
- 99.475
- Polarizability
- 42.26219880643572
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -5.6650579160485925
- pKa (strongest acidic)
- 9.359032641624808
- Number of Rings
- 1
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- ChEBI
- 2120
- PubChem
- 76617
- Chemistry Dashboard
- DTXSID7062875
- KNApSAcK
- C00002662
- Phenol-Explorer
- 697
- FooDB (Compounds)
- FDB002998
- HMDB
- HMDB0031009
- PeakForestCompound
- 000433
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Alkylresorcinols
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Phenols
- Super-class
- Benzenoids
- Sub-class
- Benzenediols
- Direct Parent Name
- Resorcinols
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Benzene and substituted derivatives", "Hydrocarbon derivatives", "Organooxygen compounds"]
- External Descriptor Annotations
- ["5-alkylresorcinol"]
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Hydrocarbon derivative", "Monocyclic benzene moiety", "Organic oxygen compound", "Organooxygen compound", "Resorcinol"]
Spectra from Online Resources
| Record ID | Source | Description | View |
|---|---|---|---|
| JP003374 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Rye | Cereals and cereal 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