Identification

PhytoHub ID
PHUB001003
Name
Dihydroperillic acid glucuronide (cis-)
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)[C@H]1CC[C@@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
34.947234242546585
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.506781510142849
pKa (strongest acidic)
3.83199102962359
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Precursor Taxonomy

PrecursorFamilyClassSub-class
LimoneneTerpenoidsMonoterpenoidsNot AvailableShow Precursor

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Limonene Dihydroperillic acid glucuronide (cis-)humanurineC16H24O8344.147117733 Publications
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