metabolite

Showing entry for 1,4-cineol-9-carboxylic acid

Identification

PhytoHub ID
PHUB001802
Name
1,4-cineol-9-carboxylic acid
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
184.235
Monoisotopic Mass
184.109944375
Chemical Formula
C10H16O3
IUPAC Name
2-{4-methyl-7-oxabicyclo[2.2.1]heptan-1-yl}propanoic acid
InChI Key
YTDSBNPGHYIQBA-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H16O3/c1-7(8(11)12)10-5-3-9(2,13-10)4-6-10/h7H,3-6H2,1-2H3,(H,11,12)
SMILES
CC(C(O)=O)C12CCC(C)(CC1)O2
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
6.16e+00 g/l
LogS (ALOGPS)
-1.48
LogP (ALOGPS)
1.68
Hydrogen Acceptors
3
Hydrogen Donors
1
Rotatable Bond Count
2
Polar Surface Area
46.53
Refractivity
47.3212
Polarizability
19.808091505002267
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-4.213510220394109
pKa (strongest acidic)
4.53040810903512
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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