Identification

PhytoHub ID
PHUB000999
Name
Perillic acid-8,9-diol
Synonyms
Not Available
CAS Number
Not Available
Average Mass
200.234
Monoisotopic Mass
200.104858995
Chemical Formula
C10H16O4
IUPAC Name
4-(1,2-dihydroxypropan-2-yl)cyclohex-1-ene-1-carboxylic acid
InChI Key
OEPVVGSSFNHCPB-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H16O4/c1-10(14,6-11)8-4-2-7(3-5-8)9(12)13/h2,8,11,14H,3-6H2,1H3,(H,12,13)
SMILES
CC(O)(CO)C1CCC(=CC1)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
1.78e+01 g/l
LogS (ALOGPS)
-1.05
LogP (ALOGPS)
0.61
Hydrogen Acceptors
4
Hydrogen Donors
3
Rotatable Bond Count
3
Polar Surface Area
77.76
Refractivity
51.7228
Polarizability
21.127172172681036
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.0717695803368095
pKa (strongest acidic)
4.602068318331131
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Precursor Taxonomy

PrecursorFamilyClassSub-class
LimoneneTerpenoidsMonoterpenoidsNot AvailableShow Precursor

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Limonene Perillic acid-8,9-dioldog rabbit raturineC10H16O4200.104858995 Publications
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