Identification

PhytoHub ID
PHUB000997
Name
Perillic acid glucuronide
Synonyms
Not Available
CAS Number
Not Available
Average Mass
342.344
Monoisotopic Mass
342.131467668
Chemical Formula
C16H22O8
IUPAC Name
3,4,5-trihydroxy-6-[4-(prop-1-en-2-yl)cyclohex-1-ene-1-carbonyloxy]oxane-2-carboxylic acid
InChI Key
FHTHLGGWYHOQOW-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C16H22O8/c1-7(2)8-3-5-9(6-4-8)15(22)24-16-12(19)10(17)11(18)13(23-16)14(20)21/h5,8,10-13,16-19H,1,3-4,6H2,2H3,(H,20,21)
SMILES
CC(=C)C1CCC(=CC1)C(=O)OC1OC(C(O)C(O)C1O)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
1.63e+01 g/l
LogS (ALOGPS)
-1.32
LogP (ALOGPS)
0.05
Hydrogen Acceptors
7
Hydrogen Donors
4
Rotatable Bond Count
5
Polar Surface Area
133.52
Refractivity
80.4961
Polarizability
34.645919799811494
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.686906430451401
pKa (strongest acidic)
3.399599857314647
FreewebChemaxon powered

Precursor Taxonomy

PrecursorFamilyClassSub-class
LimoneneTerpenoidsMonoterpenoidsNot AvailableShow Precursor

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Limonene Perillic acid glucuronidehuman rabbit raturineC16H22O8342.131467668 Publications
Back