5-Heneicosenylresorcinol
precursor
Showing entry for 5-Heneicosenylresorcinol
Identification
- PhytoHub ID
- PHUB001688
- Name
- 5-Heneicosenylresorcinol
- Systematic Name
- 2-henicos-1-enylbenzene-1,3-diol
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 402.663
- Monoisotopic Mass
- 402.349780721
- Chemical Formula
- C27H46O2
- IUPAC Name
- 5-[(1E)-henicos-1-en-1-yl]benzene-1,3-diol
- InChI Key
- AGPCTJAQZVDMOF-QZQOTICOSA-N
- InChI Identifier
InChI=1S/C27H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-22-26(28)24-27(29)23-25/h20-24,28-29H,2-19H2,1H3/b21-20+
- SMILES
CCCCCCCCCCCCCCCCCCC\C=C\C1=CC(O)=CC(O)=C1
- Structure
Structure for 5-Heneicosenylresorcinol
Calculated Properties
- Solubility (ALOGPS)
- 5.58e-05 g/l
- LogS (ALOGPS)
- -6.86
- LogP (ALOGPS)
- 9.91
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 19
- Polar Surface Area
- 40.46
- Refractivity
- 128.1976
- Polarizability
- 54.47480189659372
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -5.677636669635305
- pKa (strongest acidic)
- 9.17055910585695
- Number of Rings
- 1
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- PubChem
- 129849913
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", "Hydrocarbon derivatives", "Organooxygen compounds", "Styrenes"]
- 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", "Styrene"]
Spectra from Online Resources
No spectra information available
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Rye | Cereals and cereal products | Publications | Show |
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-Heneicosenylresorcinol | 5-Heneicosenylresorcinol | human | plasma | unchanged | Not Available | Not Available | Not Available | C27H46O2 | 402.349780721 | Publications | |||
| 5-Heneicosenylresorcinol | 5-Heneicosylresorcinol glucuronide | human | plasma | host metabolism | Not Available | Not Available | Not Available | Publications | |||||
| 5-Heneicosenylresorcinol | 5-n-(16-Heneicosenyl)-resorcinol glucuronide | human | plasma | host metabolism | Not Available | Not Available | Not Available | Publications | |||||
| 5-Heneicosenylresorcinol | 5-heneicosenylresorcinol sulfate | human | plasma | host metabolism | Not Available | Not Available | Not Available | Publications | |||||
| 5-Heneicosenylresorcinol | 5-(Henei-12Z,15Z-cosadienyl)-resorcinol glucuronide | human | plasma | host metabolism | Not Available | Not Available | Not Available | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|