metabolite

Showing entry for 9-cineolic acid

Identification

PhytoHub ID
PHUB003059
Name
9-cineolic acid
Systematic Name
1,8-epoxy-p-menthan-9-oic acid
Synonyms
Not Available
CAS Number
72447-55-3
Average Mass
184.235
Monoisotopic Mass
184.109944375
Chemical Formula
C10H16O3
IUPAC Name
1,3-dimethyl-2-oxabicyclo[2.2.2]octane-3-carboxylic acid
InChI Key
XDHKYJMADYAFIJ-UHFFFAOYNA-N
InChI Identifier
InChI=1/C10H16O3/c1-9-5-3-7(4-6-9)10(2,13-9)8(11)12/h7H,3-6H2,1-2H3,(H,11,12)
SMILES
CC12CCC(CC1)C(C)(O2)C(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
Not Available
LogS (ALOGPS)
Not Available
LogP (ALOGPS)
Not Available
Hydrogen Acceptors
3
Hydrogen Donors
1
Rotatable Bond Count
1
Polar Surface Area
46.53
Refractivity
47.347100000000005
Polarizability
19.474813218196612
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-4.278265836903362
pKa (strongest acidic)
4.109266129593782
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
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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