5-Tricosylresorcinol
precursor
Showing entry for 5-Tricosylresorcinol
Identification
- PhytoHub ID
- PHUB000564
- Name
- 5-Tricosylresorcinol
- Systematic Name
- 5-tricosylbenzene-1,3-diol
- Synonyms
- 1,3-dihydroxy-5-n-tricosylbenzene
- 1,3-dihydroxy-5-tricosylbenzene
- 5-n-tricosylresorcinol
- 5-tricosyl-1,3-benzenediol
- CAS Number
- 70110-60-0
- Average Mass
- 432.733
- Monoisotopic Mass
- 432.396730914
- Chemical Formula
- C29H52O2
- IUPAC Name
- 5-tricosylbenzene-1,3-diol
- InChI Key
- OHTBGMREZYLZQD-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C29H52O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-24-28(30)26-29(31)25-27/h24-26,30-31H,2-23H2,1H3
- SMILES
CCCCCCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 3.35e-05 g/l
- LogS (ALOGPS)
- -7.11
- LogP (ALOGPS)
- 10.15
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 22
- Polar Surface Area
- 40.46
- Refractivity
- 136.28300000000002
- Polarizability
- 59.437738011996544
- 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
- 155462
- Chemistry Dashboard
- DTXSID10220398
- Phenol-Explorer
- 699
- FooDB (Compounds)
- FDB017907
- ChEBI
- 145969
- HMDB
- HMDB0038524
- Exposome Explorer
- 148
- PeakForestCompound
- 000434
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
Name | Group | |||
---|---|---|---|---|
Barley | Cereals and cereal products | Publications | Show | |
Quinoa | Pulses and beans | Publications | Show | |
Rye | Cereals and cereal products | Publications | Show | |
Whole wheat bread | 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-Tricosylresorcinol | 5-Tricosylresorcinol | human | plasma | unchanged | 5h-8h | 20-50 nmol/L | Not Available | C29H52O2 | 432.396730914 | Publications | |||
5-Tricosylresorcinol | 5-(Tri-14Z,17Z-cosadienyl)-resorcinol glucuronide | human | plasma | host metabolism | Not Available | Not Available | Not Available | Publications |
Inter-Individual Variations in Metabolism
Food Phytochemical | Metabolite | Effect | Value | |||
---|---|---|---|---|---|---|
5-Tricosylresorcinol | 5-Tricosylresorcinol | Bmi | No effect | Publications | ||
5-Tricosylresorcinol | 5-Tricosylresorcinol | Sex | Discordant | Publications |