precursor

Showing entry for 5-Heneicosenylresorcinol

Identification

PhytoHub ID
PHUB001688
Name
5-Heneicosenylresorcinol
Systematic Name
2-henicos-1-enylbenzene-1,3-diol
Synonyms
Not Available
CAS Number
Not Available
Average Mass
402.663
Monoisotopic Mass
402.349780721
Chemical Formula
C27H46O2
IUPAC Name
5-[(14E)-henicos-14-en-1-yl]benzene-1,3-diol
InChI Key
XCCWOQKGKACPQL-BQYQJAHWSA-N
InChI Identifier
InChI=1S/C27H46O2/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/h7-8,22-24,28-29H,2-6,9-21H2,1H3/b8-7+
SMILES
CCCCCC\C=C\CCCCCCCCCCCCCC1=CC(O)=CC(O)=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
Not Available
LogS (ALOGPS)
Not Available
LogP (ALOGPS)
Not Available
Hydrogen Acceptors
2
Hydrogen Donors
2
Rotatable Bond Count
19
Polar Surface Area
40.46
Refractivity
128.19759999999997
Polarizability
54.11996911093338
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

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView

Food Sources

NameGroup
RyeCereals and cereal products PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
5-Heneicosenylresorcinol 5-HeneicosenylresorcinolhumanplasmaunchangedNot AvailableNot AvailableNot AvailableC27H46O2402.349780721 Publications
5-Heneicosenylresorcinol 5-Heneicosylresorcinol glucuronidehumanplasmahost metabolismNot AvailableNot AvailableNot Available Publications
5-Heneicosenylresorcinol 5-n-(16-Heneicosenyl)-resorcinol glucuronidehumanplasmahost metabolismNot AvailableNot AvailableNot Available Publications
5-Heneicosenylresorcinol 5-heneicosenylresorcinol sulfatehumanplasmahost metabolismNot AvailableNot AvailableNot Available Publications
5-Heneicosenylresorcinol 5-(Henei-12Z,15Z-cosadienyl)-resorcinol glucuronidehumanplasmahost metabolismNot AvailableNot AvailableNot Available Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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