metabolite

Showing entry for 2,3-Bornanedione

Identification

PhytoHub ID
PHUB001785
Name
2,3-Bornanedione
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
166.22
Monoisotopic Mass
166.099379691
Chemical Formula
C10H14O2
IUPAC Name
1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione
InChI Key
VNQXSTWCDUXYEZ-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H14O2/c1-9(2)6-4-5-10(9,3)8(12)7(6)11/h6H,4-5H2,1-3H3
SMILES
CC1(C)C2CCC1(C)C(=O)C2=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.49e+00 g/l
LogS (ALOGPS)
-2.05
LogP (ALOGPS)
2.57
Hydrogen Acceptors
2
Hydrogen Donors
0
Rotatable Bond Count
0
Polar Surface Area
34.14
Refractivity
45.26290000000001
Polarizability
17.897135307124206
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-8.81404562506879
pKa (strongest acidic)
19.51802626576448
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Metabolite

Family
Terpenoid metabolites
Class
Monoterpenoid metabolites
Sub-class
Not Available

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

No food source information available of its precursor(s)

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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