PhytoHub: Showing entry for 5-(2-Carboxynonadecyl)-resorcinol

5-(2-Carboxynonadecyl)-resorcinol

Identification

PhytoHub ID

PHUB002921

Name

5-(2-Carboxynonadecyl)-resorcinol

Systematic Name

Not Available

Synonyms

Alkylresorcinol 19:0-COOH

CAS Number

Not Available

Average Mass

406.607

Monoisotopic Mass

406.308309832

Chemical Formula

C₂₅H₄₂O₄

IUPAC Name

19-(3,5-dihydroxyphenyl)nonadecanoic acid

InChI Key

ZRZZSFKRNUDZEL-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C25H42O4/c26-23-19-22(20-24(27)21-23)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-25(28)29/h19-21,26-27H,1-18H2,(H,28,29)

SMILES

OC(=O)CCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): Not Available
LogS (ALOGPS): Not Available
LogP (ALOGPS): Not Available
Hydrogen Acceptors: 4
Hydrogen Donors: 3
Rotatable Bond Count: 19
Polar Surface Area: 77.76
Refractivity: 119.54439999999998
Polarizability: 51.900106572518645
Formal Charge: 0
Physiological Charge: -1
pKa (strongest basic): -5.6650579160485925
pKa (strongest acidic): 4.95200264293694
Number of Rings: 1
Rule of Five: No
Bioavailability: No
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: No

External Links

No external links

Taxonomy as Metabolite

Family: (Poly)phenol metabolites
Class: Alkylresorcinol metabolites
Sub-class: Not Available

Taxonomy of its Food Phytochemical Precursor(s)

Food Phytochemical	Family	Class	Sub-class
5-Nonadecenylresorcinol	Polyphenols	Alkylresorcinols	Not Available	Show Food Phytochemical

Spectra from Phytohub

	Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

	Food Phytochemical	Food Source	Food Source Group
	5-Nonadecenylresorcinol	Rye	Cereals and cereal products	Publications	Show

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

	Food Phytochemical		Metabolite	Species	Biofluids	Origin	TMax	CMax	Urinary Excretion	Formula	Monoisotopic mass
	5-Nonadecenylresorcinol		5-(2-Carboxynonadecyl)-resorcinol	human	urine	Not Available	Not Available	Not Available	Not Available	C₂₅H₄₂O₄	406.308309832		Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for 5-(2-Carboxynonadecyl)-resorcinol