5-Heneicosylresorcinol
precursor
Showing entry for 5-Heneicosylresorcinol
Identification
- PhytoHub ID
- PHUB000552
- Name
- 5-Heneicosylresorcinol
- Systematic Name
- 5-henicosylbenzene-1,3-diol
- Synonyms
- Not Available
- CAS Number
- 70110-59-7
- Average Mass
- 404.679
- Monoisotopic Mass
- 404.365430786
- Chemical Formula
- C27H48O2
- IUPAC Name
- 5-henicosylbenzene-1,3-diol
- InChI Key
- BLHLKJLSYHEOGY-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C27H48O2/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/h22-24,28-29H,2-21H2,1H3
- SMILES
CCCCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 5.06e-05 g/l
- LogS (ALOGPS)
- -6.90
- LogP (ALOGPS)
- 9.78
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 20
- Polar Surface Area
- 40.46
- Refractivity
- 127.08099999999999
- Polarizability
- 55.15601168911583
- 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
- 155461
- Chemistry Dashboard
- DTXSID50220397
- Phenol-Explorer
- 691
- FooDB (Compounds)
- FDB003029
- Exposome Explorer
- 147
- HMDB
- HMDB0031035
- PeakForestCompound
- 000429
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 Phytohub
Food Sources
Role as Biomarker of intake
No roles as Biomarker of intake found