metabolite

Showing entry for Dihydromyrtenic acid

Identification

PhytoHub ID
PHUB003068
Name
Dihydromyrtenic acid
Systematic Name
pinan-10-oic acid
Synonyms
Not Available
CAS Number
Not Available
Average Mass
168.236
Monoisotopic Mass
168.115029755
Chemical Formula
C10H16O2
IUPAC Name
6,6-dimethylbicyclo[3.1.1]heptane-2-carboxylic acid
InChI Key
FTWVTMKZNPJWOT-UHFFFAOYNA-N
InChI Identifier
InChI=1/C10H16O2/c1-10(2)6-3-4-7(9(11)12)8(10)5-6/h6-8H,3-5H2,1-2H3,(H,11,12)
SMILES
CC1(C)C2CC1C(CC2)C(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
Not Available
LogS (ALOGPS)
Not Available
LogP (ALOGPS)
Not Available
Hydrogen Acceptors
2
Hydrogen Donors
1
Rotatable Bond Count
1
Polar Surface Area
37.3
Refractivity
45.5636
Polarizability
18.861952022534545
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
Not Available
pKa (strongest acidic)
4.797350433746145
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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