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

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

NameGroup
Common wheatCereals and cereal products PublicationsShow
QuinoaPulses and beans PublicationsShow
RyeCereals and cereal products PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
5-Heneicosylresorcinol 5-Heneicosylresorcinolhumanplasmaunchanged5h-8h50-200 nmol/LNot AvailableC27H48O2404.365430786 Publications
5-Heneicosylresorcinol 5-Heneicosylresorcinol glucuronidehumanplasmahost metabolismNot AvailableNot AvailableNot Available Publications

Inter-Individual Variations in Metabolism

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