PhytoHub: Showing entry for Menthol glucuronide

Menthol glucuronide

Identification

PhytoHub ID

PHUB001016

Name

Menthol glucuronide

Synonyms

Not Available

CAS Number

Not Available

Average Mass

332.393

Monoisotopic Mass

332.183503242

Chemical Formula

C₁₆H₂₈O₇

IUPAC Name

3,4,5-trihydroxy-6-{[(2R)-2-isopropyl-5-methylcyclohexyl]oxy}oxane-2-carboxylic acid

InChI Key

CLJGMBYGTHRUNF-PJOPELHJSA-N

InChI Identifier

InChI=1S/C16H28O7/c1-7(2)9-5-4-8(3)6-10(9)22-16-13(19)11(17)12(18)14(23-16)15(20)21/h7-14,16-19H,4-6H2,1-3H3,(H,20,21)/t8?,9-,10?,11?,12?,13?,14?,16?/m1/s1

SMILES

CC(C)[C@H]1CCC(C)CC1OC1OC(C(O)C(O)C1O)C(O)=O

Structure

MOL SDF PDB SMILES InChI

Calculated Properties

Solubility (ALOGPS): 1.12e+01 g/l
LogS (ALOGPS): -1.47
LogP (ALOGPS): 1.00
Hydrogen Acceptors: 7
Hydrogen Donors: 4
Rotatable Bond Count: 4
Polar Surface Area: 116.45
Refractivity: 79.726
Polarizability: 35.06491939228449
Formal Charge: 0
Physiological Charge: -1
pKa (strongest basic): -3.686499362428963
pKa (strongest acidic): 3.91105942596735

External Links

No external links

Precursor Taxonomy

Precursor	Family	Class	Sub-class
Menthol	Terpenoids	Monoterpenoids	Not Available	Show Precursor

Spectra

No spectra information available

Food Sources

	Precursor	Food Source	Food Source Group
	Menthol	Peppermint	Herbs and Spices	Publications	Show

Metabolism

	Precursor		Metabolite	Species	Biofluids	Formula	Monoisotopic mass
	Menthol		Menthol glucuronide	human rat	plasma (major), urine (major)	C₁₆H₂₈O₇	332.183503242	Publications

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Showing entry for Menthol glucuronide