Identification

PhytoHub ID
PHUB000992
Name
Limonene-8,9-diol glucuronide
Synonyms
Not Available
CAS Number
Not Available
Average Mass
346.376
Monoisotopic Mass
346.162767797
Chemical Formula
C16H26O8
IUPAC Name
3,4,5-trihydroxy-6-[2-hydroxy-2-(4-methylcyclohex-3-en-1-yl)propoxy]oxane-2-carboxylic acid
InChI Key
QLUXQCRCCGIUTP-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C16H26O8/c1-8-3-5-9(6-4-8)16(2,22)7-23-15-12(19)10(17)11(18)13(24-15)14(20)21/h3,9-13,15,17-19,22H,4-7H2,1-2H3,(H,20,21)
SMILES
CC1=CCC(CC1)C(C)(O)COC1OC(C(O)C(O)C1O)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
1.53e+01 g/l
LogS (ALOGPS)
-1.35
LogP (ALOGPS)
-0.40
Hydrogen Acceptors
8
Hydrogen Donors
5
Rotatable Bond Count
5
Polar Surface Area
136.68
Refractivity
82.28629999999998
Polarizability
35.61940272029139
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.2318748907024633
pKa (strongest acidic)
3.529194877449809
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Precursor Taxonomy

PrecursorFamilyClassSub-class
LimoneneTerpenoidsMonoterpenoidsNot AvailableShow Precursor

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluids
Limonene Limonene-8,9-diol glucuronidedog human rabbit raturine Publications
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