Identification

PhytoHub ID
PHUB000553
Name
5-Heptadecenylresorcinol
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
346.555
Monoisotopic Mass
346.287180464
Chemical Formula
C23H38O2
IUPAC Name
5-[(8Z)-heptadec-8-en-1-yl]benzene-1,3-diol
InChI Key
DQSWQRFGZIJUCI-KTKRTIGZSA-N
InChI Identifier
InChI=1S/C23H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(24)20-23(25)19-21/h9-10,18-20,24-25H,2-8,11-17H2,1H3/b10-9-
SMILES
CCCCCCCC\C=C/CCCCCCCC1=CC(O)=CC(O)=C1
Structure

Calculated Properties

Solubility (ALOGPS)
1.64e-04 g/l
LogS (ALOGPS)
-6.33
LogP (ALOGPS)
8.75
Hydrogen Acceptors
2
Hydrogen Donors
2
Rotatable Bond Count
15
Polar Surface Area
40.46
Refractivity
109.79359999999998
Polarizability
44.953229763109974
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-5.665057916048886
pKa (strongest acidic)
9.359032641616453
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
RyeCereals and cereal products PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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