5-Heptadecylresorcinol
precursor
Showing entry for 5-Heptadecylresorcinol
Identification
- PhytoHub ID
- PHUB000554
- Name
- 5-Heptadecylresorcinol
- Systematic Name
- 5-heptadecylbenzene-1,3-diol
- Synonyms
- 5-heptadecylbenzene-1,3-diol
- 5-N-Heptadecylresorcinol
- Alkylresorcinol C17:0
- CAS Number
- 41442-57-3
- Average Mass
- 348.571
- Monoisotopic Mass
- 348.302830528
- Chemical Formula
- C23H40O2
- IUPAC Name
- 5-heptadecylbenzene-1,3-diol
- InChI Key
- BBGNINPPDHJETF-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C23H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(24)20-23(25)19-21/h18-20,24-25H,2-17H2,1H3
- SMILES
CCCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1
- Structure
Structure for 5-Heptadecylresorcinol
Calculated Properties
- Solubility (ALOGPS)
- 1.77e-04 g/l
- LogS (ALOGPS)
- -6.29
- LogP (ALOGPS)
- 8.79
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 16
- Polar Surface Area
- 40.46
- Refractivity
- 108.67699999999999
- Polarizability
- 46.59573450006682
- 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
- PubChem
- 181700
- Phenol-Explorer
- 692
- FooDB (Compounds)
- FDB017915
- HMDB
- HMDB0038530
- PeakForestCompound
- 000430
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
- Not Available
- 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
No spectra information available
Food Sources
No food source information available
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
| Food Phytochemical | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 5-Heptadecylresorcinol | 5-Heptadecylresorcinol | human | plasma | unchanged | 5h-8h | 200-500 nmol/L | Not Available | C23H40O2 | 348.302830528 | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value | |||
|---|---|---|---|---|---|---|
| 5-Heptadecylresorcinol | 5-Heptadecylresorcinol | Bmi | No effect | Publications | ||
| 5-Heptadecylresorcinol | 5-Heptadecylresorcinol | Sex | Discordant | Publications |