metabolite

Showing entry for 7-hydroxy-9-cineolic acid

Identification

PhytoHub ID
PHUB003058
Name
7-hydroxy-9-cineolic acid
Systematic Name
7-hydroxy-1,8-epoxy-p-menthan-9-oic acid
Synonyms
Not Available
CAS Number
Not Available
Average Mass
200.234
Monoisotopic Mass
200.104858995
Chemical Formula
C10H16O4
IUPAC Name
1-(hydroxymethyl)-3-methyl-2-oxabicyclo[2.2.2]octane-3-carboxylic acid
InChI Key
ZULCHEBVIOMHNP-UHFFFAOYNA-N
InChI Identifier
InChI=1/C10H16O4/c1-9(8(12)13)7-2-4-10(6-11,14-9)5-3-7/h7,11H,2-6H2,1H3,(H,12,13)
SMILES
CC1(OC2(CO)CCC1CC2)C(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
Not Available
LogS (ALOGPS)
Not Available
LogP (ALOGPS)
Not Available
Hydrogen Acceptors
4
Hydrogen Donors
2
Rotatable Bond Count
2
Polar Surface Area
66.76
Refractivity
48.8908
Polarizability
20.29086614722484
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.0767367777912478
pKa (strongest acidic)
3.9157856246885383
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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