PhytoHub: Showing entry for Limonene-8,9-diol glucuronide I

Limonene-8,9-diol glucuronide I

Identification

PhytoHub ID

PHUB002621

Name

Limonene-8,9-diol glucuronide I

Systematic Name

p-menth-1-en-8,9-diol glucuronide

Synonyms

p-menth-1-en-9-ol-8-glucuronide

CAS Number

Not Available

Average Mass

346.376

Monoisotopic Mass

346.162767797

Chemical Formula

C₁₆H₂₆O₈

IUPAC Name

3,4,5-trihydroxy-6-{[1-hydroxy-2-(4-methylcyclohex-3-en-1-yl)propan-2-yl]oxy}oxane-2-carboxylic acid

InChI Key

DLBMQMVLMWCROS-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C16H26O8/c1-8-3-5-9(6-4-8)16(2,7-17)24-13-11(19)10(18)12(14(20)21)23-15(13)22/h3,9-13,15,17-19,22H,4-7H2,1-2H3,(H,20,21)

SMILES

CC1=CCC(CC1)C(C)(CO)OC1OC(C(O)C(O)C1O)C(O)=O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): Not Available
LogS (ALOGPS): Not Available
LogP (ALOGPS): Not Available
Hydrogen Acceptors: 8
Hydrogen Donors: 5
Rotatable Bond Count: 5
Polar Surface Area: 136.68
Refractivity: 82.28629999999998
Polarizability: 35.213593172032446
Formal Charge: 0
Physiological Charge: -1
pKa (strongest basic): -3.0784303567398945
pKa (strongest acidic): 3.6758392885398163
Number of Rings: 2
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: Monoterpenoid metabolites
Sub-class: Not Available

Taxonomy of its Food Phytochemical Precursor(s)

Food Phytochemical	Family	Class	Sub-class
Limonene	Terpenoids	Monoterpenoids	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
Limonene	Apple	Fruit, Pomes	Publications	Show
Limonene	Dill	Herbs and Spices		Show
Limonene	Ginseng	Herbs and Spices	Publications	Show
Limonene	Grape	Fruit, Berries	Publications	Show
Limonene	Grape wine	Beverages, Alcoholic	Publications	Show
Limonene	Lemon	Fruit, Citrus	Publications	Show
Limonene	Mandarin orange (Clementine, Tangerine)	Fruit, Citrus	Publications	Show
Limonene	Mint	Herbs and Spices	Publications	Show
Limonene	Nutmeg	Herbs and Spices		Show
Limonene	Orange juice	Beverages, Non-alcoholic	Publications	Show
Limonene	Pepper	Herbs and Spices		Show
Limonene	Peppermint	Herbs and Spices	Publications	Show
Limonene	Star anise	Herbs and Spices	Publications	Show
Limonene	Sweet orange	Fruit, Citrus	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
	Limonene		Limonene-8,9-diol glucuronide I	human mouse rat	Not Available	unknown	Not Available	Not Available	Not Available	C₁₆H₂₆O₈	346.162767797		Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

Back

Showing entry for Limonene-8,9-diol glucuronide I