5-Nonadecylresorcinol
precursor
Showing entry for 5-Nonadecylresorcinol
Identification
- PhytoHub ID
- PHUB000556
- Name
- 5-Nonadecylresorcinol
- Systematic Name
- 5-Nonadecylbenzene-1,3-diol
- Synonyms
- 5-nonadecylbenzene-1,3-diol
- CAS Number
- 35176-46-6
- Average Mass
- 376.625
- Monoisotopic Mass
- 376.334130657
- Chemical Formula
- C25H44O2
- IUPAC Name
- 5-nonadecylbenzene-1,3-diol
- InChI Key
- PUNOCEUUYUXUGR-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C25H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-20-24(26)22-25(27)21-23/h20-22,26-27H,2-19H2,1H3
- SMILES
CCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 8.49e-05 g/l
- LogS (ALOGPS)
- -6.65
- LogP (ALOGPS)
- 9.33
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 18
- Polar Surface Area
- 40.46
- Refractivity
- 117.87899999999999
- Polarizability
- 50.86717031078419
- 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
- 161858
- HMDB
- HMDB0030956
Taxonomy as Food Phytochemical
- Family
- Miscellaneous phytochemical metabolites
- Class
- Alkylresorcinol metabolites
- 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
Name | Group | |||
---|---|---|---|---|
Common wheat | Cereals and cereal products | Publications | Show | |
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-Nonadecylresorcinol | α-resorcylic acid | human | urine | host metabolism | Not Available | Not Available | Not Available | C7H6O4 | 154.026608673 | ||||
5-Nonadecylresorcinol | 5-Nonadecylresorcinol | human | plasma | unchanged | 8h-12h | 20-50 nmol/L | Not Available | C25H44O2 | 376.334130657 | Publications | |||
5-Nonadecylresorcinol | 3-(3,5-Dihydroxyphenyl)propanoic acid | human mouse | plasma (major), urine | host metabolism | Not Available | Not Available | Not Available | C9H10O4 | 182.057908802 | Publications | |||
5-Nonadecylresorcinol | 5-n-nonadecylresorcinol glucuronide | human | plasma | host metabolism | Not Available | Not Available | Not Available | C31H52O8 | 552.366218634 | Publications | |||
5-Nonadecylresorcinol | 5-nonadecylresorcinol sulfate | human | plasma | host metabolism | Not Available | Not Available | Not Available | Publications | |||||
5-Nonadecylresorcinol | 5-(Nonadecenyl)-resorcinol glucuronide | human | plasma | host metabolism | Not Available | Not Available | Not Available | Publications | |||||
5-Nonadecylresorcinol | 5-(Nonadecenyl)-resorcinol sulfate | human | plasma | host metabolism | Not Available | Not Available | Not Available | Publications |
Inter-Individual Variations in Metabolism
Food Phytochemical | Metabolite | Effect | Value | |||
---|---|---|---|---|---|---|
5-Nonadecylresorcinol | 5-Nonadecylresorcinol | Bmi | No effect | Publications | ||
5-Nonadecylresorcinol | 5-Nonadecylresorcinol | Sex | Discordant | Publications |