Identification

PhytoHub ID
PHUB001028
Name
Myrtenic acid
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
166.22
Monoisotopic Mass
166.099379691
Chemical Formula
C10H14O2
IUPAC Name
6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carboxylic acid
InChI Key
XPHVDOXZJRTIMV-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H14O2/c1-10(2)6-3-4-7(9(11)12)8(10)5-6/h4,6,8H,3,5H2,1-2H3,(H,11,12)
SMILES
CC1(C)C2CC1C(=CC2)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
2.08e+00 g/l
LogS (ALOGPS)
-1.90
LogP (ALOGPS)
2.49
Hydrogen Acceptors
2
Hydrogen Donors
1
Rotatable Bond Count
1
Polar Surface Area
37.3
Refractivity
46.4395
Polarizability
18.244396219629984
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
Not Available
pKa (strongest acidic)
4.6498950807843205
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
Terpenoids
Class
Monoterpenoids
Sub-class
Not Available

Taxonomy of its Precursor(s)

PrecursorFamilyClassSub-class
Pinene-alphaTerpenoidsMonoterpenoidsNot AvailableShow Precursor

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Prenol lipids
Super-class
Lipids and lipid-like molecules
Sub-class
Monoterpenoids
Direct Parent Name
Bicyclic monoterpenoids
Alternative Parent Names
["Carbonyl compounds", "Carboxylic acids", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides"]
External Descriptor Annotations
["Bicyclic monoterpenoids", "Cyclic monoterpenes", "monoterpenoid"]
Substituent Names
["Aliphatic homopolycyclic compound", "Bicyclic monoterpenoid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Hydrocarbon derivative", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Pinane monoterpenoid"]

Spectra from Online Resources

No spectra information available

Food Sources

No food source information available

Food Sources of its Precursor(s)

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Pinene-alpha Myrtenic acidrabbiturineNot AvailableNot AvailableNot AvailableNot AvailableC10H14O2166.099379691 Publications

Inter-Individual Variations Metabolism

No data on inter-individual variations available

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