PhytoHub: Showing entry for 5-Heneicosenylresorcinol

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

External Links

PubChem: 129849913

Taxonomy as Food Phytochemical

Family: Polyphenols
Class: Alkylresorcinols
Sub-class: Not Available

Spectra from Phytohub

	Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Food Sources

	Name	Group
	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-Heneicosenylresorcinol	5-Heneicosenylresorcinol	human	plasma	unchanged	Not Available	Not Available	Not Available	C₂₇H₄₆O₂	402.349780721	Publications
5-Heneicosenylresorcinol	5-Heneicosylresorcinol glucuronide	human	plasma	host metabolism	Not Available	Not Available	Not Available			Publications
5-Heneicosenylresorcinol	5-n-(16-Heneicosenyl)-resorcinol glucuronide	human	plasma	host metabolism	Not Available	Not Available	Not Available			Publications
5-Heneicosenylresorcinol	5-heneicosenylresorcinol sulfate	human	plasma	host metabolism	Not Available	Not Available	Not Available			Publications
5-Heneicosenylresorcinol	5-(Henei-12Z,15Z-cosadienyl)-resorcinol glucuronide	human	plasma	host metabolism	Not Available	Not Available	Not Available			Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for 5-Heneicosenylresorcinol