Identification

PhytoHub ID
PHUB001003
Name
Dihydroperillic acid glucuronide (cis-)
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
344.36
Monoisotopic Mass
344.147117733
Chemical Formula
C16H24O8
IUPAC Name
4,5,6-trihydroxy-2-[(1r,4r)-4-(prop-1-en-2-yl)cyclohexanecarbonyloxy]oxane-3-carboxylic acid
InChI Key
VHFLDVUTUUPFHN-OCSVBGQESA-N
InChI Identifier
InChI=1S/C16H24O8/c1-7(2)8-3-5-9(6-4-8)14(21)23-16-10(13(19)20)11(17)12(18)15(22)24-16/h8-12,15-18,22H,1,3-6H2,2H3,(H,19,20)/t8-,9-,10?,11?,12?,15?,16?
SMILES
CC(=C)[[email protected]]1CC[[email protected]@H](CC1)C(=O)OC1OC(O)C(O)C(O)C1C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
1.81e+01 g/l
LogS (ALOGPS)
-1.28
LogP (ALOGPS)
0.01
Hydrogen Acceptors
7
Hydrogen Donors
4
Rotatable Bond Count
5
Polar Surface Area
133.52
Refractivity
79.6986
Polarizability
34.99995471055118
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.5067815101428494
pKa (strongest acidic)
3.83199102962359
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

Family
Terpenoids
Class
Monoterpenoids
Sub-class
Not Available

Taxonomy of its Precursor(s)

PrecursorFamilyClassSub-class
LimoneneTerpenoidsMonoterpenoidsNot AvailableShow Precursor

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Prenol lipids
Super-class
Lipids and lipid-like molecules
Sub-class
Monoterpenoids
Direct Parent Name
Menthane monoterpenoids
Alternative Parent Names
["1,2-diols", "Acetals", "Beta hydroxy acids and derivatives", "Carbonyl compounds", "Carboxylic acid esters", "Carboxylic acids", "Dicarboxylic acids and derivatives", "Hemiacetals", "Hydrocarbon derivatives", "Monocyclic monoterpenoids", "Monosaccharides", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Secondary alcohols"]
External Descriptor Annotations
Not Available
Substituent Names
["1,2-diol", "Acetal", "Alcohol", "Aliphatic heteromonocyclic compound", "Beta-hydroxy acid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Carboxylic acid ester", "Dicarboxylic acid or derivatives", "Hemiacetal", "Hydrocarbon derivative", "Hydroxy acid", "Monocyclic monoterpenoid", "Monosaccharide", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "P-menthane monoterpenoid", "Polyol", "Secondary alcohol"]

Spectra from Online Resources

No spectra information available

Food Sources

No food source information available

Food Sources of its Precursor(s)

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Limonene Dihydroperillic acid glucuronide (cis-)humanurineNot AvailableNot AvailableNot AvailableNot AvailableC16H24O8344.147117733 Publications

Inter-Individual Variations Metabolism

No data on inter-individual variations available

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