5-Pentacosylresorcinol
precursor
Showing entry for 5-Pentacosylresorcinol
Identification
- PhytoHub ID
- PHUB000560
- Name
- 5-Pentacosylresorcinol
- Systematic Name
- 5-pentacosylbenzene-1,3-diol
- Synonyms
- 1,3-dihydroxy-5-pentacosylbenzene
- 5-Pentacosyl-1,3-benzenediol
- Alkylresorcinol C25:0
- CAS Number
- 70110-61-1
- Average Mass
- 460.787
- Monoisotopic Mass
- 460.428031043
- Chemical Formula
- C31H56O2
- IUPAC Name
- 5-pentacosylbenzene-1,3-diol
- InChI Key
- GDJMJAKVVSGNLA-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C31H56O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-26-30(32)28-31(33)27-29/h26-28,32-33H,2-25H2,1H3
- SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 2.46e-05 g/l
- LogS (ALOGPS)
- -7.27
- LogP (ALOGPS)
- 10.40
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 24
- Polar Surface Area
- 40.46
- Refractivity
- 145.485
- Polarizability
- 63.746840987688415
- 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
- 155463
- Chemistry Dashboard
- DTXSID70220399
- Phenol-Explorer
- 696
- FooDB (Compounds)
- FDB017853
- HMDB
- HMDB0038485
- Exposome Explorer
- 149
- PeakForestCompound
- 000432
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 | |
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-Pentacosylresorcinol | 5-Pentacosylresorcinol | human | plasma | unchanged | 5h-8h | 200-500 nmol/L | Not Available | C31H56O2 | 460.428031043 | Publications |
Inter-Individual Variations in Metabolism
Food Phytochemical | Metabolite | Effect | Value | |||
---|---|---|---|---|---|---|
5-Pentacosylresorcinol | 5-Pentacosylresorcinol | Bmi | No effect | Publications | ||
5-Pentacosylresorcinol | 5-Pentacosylresorcinol | Sex | Discordant | Publications |