precursor

Showing entry for 5-Nonadecenylresorcinol

Identification

PhytoHub ID
PHUB000555
Name
5-Nonadecenylresorcinol
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
374.609
Monoisotopic Mass
374.318480592
Chemical Formula
C25H42O2
IUPAC Name
5-[(12E)-nonadec-12-en-1-yl]benzene-1,3-diol
InChI Key
IFIOXWORGZJDKV-BQYQJAHWSA-N
InChI Identifier
InChI=1S/C25H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-20-24(26)22-25(27)21-23/h7-8,20-22,26-27H,2-6,9-19H2,1H3/b8-7+
SMILES
CCCCCC\C=C\CCCCCCCCCCCC1=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
17
Polar Surface Area
40.46
Refractivity
118.99559999999998
Polarizability
49.81726942173424
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 Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

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-Nonadecenylresorcinol 5-(2-Carboxynonadecyl)-resorcinolhumanurineNot AvailableNot AvailableNot AvailableNot AvailableC25H42O4406.308309832 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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