PhytoHub: Showing entry for Farnesol glucuronide

Farnesol glucuronide

Identification

PhytoHub ID

PHUB000938

Name

Farnesol glucuronide

Systematic Name

Not Available

Synonyms

Farnesyl glucuronide

CAS Number

Not Available

Average Mass

398.496

Monoisotopic Mass

398.230453435

Chemical Formula

C₂₁H₃₄O₇

IUPAC Name

3,4,5-trihydroxy-6-{[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]oxy}oxane-2-carboxylic acid

InChI Key

FLIKBVTXNBEPQQ-RDUMTQBOSA-N

InChI Identifier

InChI=1S/C21H34O7/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-27-21-18(24)16(22)17(23)19(28-21)20(25)26/h7,9,11,16-19,21-24H,5-6,8,10,12H2,1-4H3,(H,25,26)/b14-9+,15-11+

SMILES

CC(C)=CCC\C(C)=C\CC\C(C)=C\COC1OC(C(O)C(O)C1O)C(O)=O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 2.86e-01 g/l
LogS (ALOGPS): -3.14
LogP (ALOGPS): 2.65
Hydrogen Acceptors: 7
Hydrogen Donors: 4
Rotatable Bond Count: 10
Polar Surface Area: 116.45
Refractivity: 107.26539999999997
Polarizability: 44.42841595677169
Formal Charge: 0
Physiological Charge: -1
pKa (strongest basic): -3.686499906717
pKa (strongest acidic): 3.566985289521737
Number of Rings: 1
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: Yes
Veber's Rule: No
MDDR-like Rule: No

External Links

No external links

Taxonomy as Metabolite

Family: Terpenoid metabolites
Class: Sesquiterpenoid metabolites
Sub-class: Not Available

Taxonomy of its Food Phytochemical Precursor(s)

Food Phytochemical	Family	Class	Sub-class
Farnesol	Terpenoids	Sesquiterpenoids	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
	Farnesol	Apple	Fruit, Pomes	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
	Farnesol		Farnesol glucuronide	in vitro (human)	Not Available	unknown	Not Available	Not Available	Not Available	C₂₁H₃₄O₇	398.230453435		Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for Farnesol glucuronide