metabolite

Showing entry for Limonene-1,2-diol

Identification

PhytoHub ID
PHUB000990
Name
Limonene-1,2-diol
Synonyms
  • (1S,2S,4R)-1-methyl-4-(prop-1-en-2-yl)cyclohexane-1,2-diol
CAS Number
Not Available
Average Mass
170.252
Monoisotopic Mass
170.13067982
Chemical Formula
C10H18O2
IUPAC Name
(1S,2S,4R)-limonene-1,2-diol
InChI Key
WKZWTZTZWGWEGE-UTLUCORTSA-N
InChI Identifier
InChI=1S/C10H18O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8-9,11-12H,1,4-6H2,2-3H3/t8-,9+,10+/m1/s1
SMILES
CC(=C)[[email protected]@H]1CC[[email protected]](C)(O)[[email protected]@H](O)C1
Structure
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure

Calculated Properties

Solubility (ALOGPS)
1.46e+01 g/l
LogS (ALOGPS)
-1.07
LogP (ALOGPS)
1.11
Hydrogen Acceptors
2
Hydrogen Donors
2
Rotatable Bond Count
1
Polar Surface Area
40.46
Refractivity
48.7509
Polarizability
19.38864392595308
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-3.207704561297077
pKa (strongest acidic)
13.72647686245353
FreewebChemaxon powered

Precursor Taxonomy

PrecursorFamilyClassSub-class
LimoneneTerpenoidsMonoterpenoidsNot AvailableShow Precursor

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Limonene Limonene-1,2-diolhuman ratplasmaC10H18O2170.13067982 Publications
Back