PhytoHub: Showing entry for perillic acid methyl ester

perillic acid methyl ester

Identification

PhytoHub ID

PHUB002634

Name

perillic acid methyl ester

Systematic Name

methyl p-mentha-1,8-dien-7-carboxylate

Synonyms

p-mentha-1,8-dien-7-oic acid methyl ester

CAS Number

Not Available

Average Mass

180.247

Monoisotopic Mass

180.115029755

Chemical Formula

C₁₁H₁₆O₂

IUPAC Name

methyl 4-(prop-1-en-2-yl)cyclohex-1-ene-1-carboxylate

InChI Key

JMMLJZJUVKEVCK-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C11H16O2/c1-8(2)9-4-6-10(7-5-9)11(12)13-3/h6,9H,1,4-5,7H2,2-3H3

SMILES

COC(=O)C1=CCC(CC1)C(C)=C

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 5.46e-01 g/l
LogS (ALOGPS): -2.52
LogP (ALOGPS): 3.27
Hydrogen Acceptors: 1
Hydrogen Donors: 0
Rotatable Bond Count: 3
Polar Surface Area: 26.3
Refractivity: 52.96660000000001
Polarizability: 20.83685096312436
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): -6.844979338240392
pKa (strongest acidic): Not Available
Number of Rings: 1
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: Yes
Veber's Rule: Yes
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		perillic acid methyl ester	human	Not Available	unknown	Not Available	Not Available	Not Available	C₁₁H₁₆O₂	180.115029755		Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for perillic acid methyl ester