metabolite

Showing entry for 4-Hydroxymyrtenic acid

Identification

PhytoHub ID
PHUB003067
Name
4-Hydroxymyrtenic acid
Systematic Name
4-hydroxy-pin-2,3-en-10-oic acid
Synonyms
Not Available
CAS Number
Not Available
Average Mass
182.219
Monoisotopic Mass
182.094294311
Chemical Formula
C10H14O3
IUPAC Name
4-hydroxy-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carboxylic acid
InChI Key
SYDZOQFXNKMDCF-UHFFFAOYNA-N
InChI Identifier
InChI=1/C10H14O3/c1-10(2)6-4-7(10)8(11)3-5(6)9(12)13/h3,6-8,11H,4H2,1-2H3,(H,12,13)
SMILES
CC1(C)C2CC1C(=CC2O)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
2
Rotatable Bond Count
1
Polar Surface Area
57.53
Refractivity
47.878
Polarizability
19.07750020607406
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.0245678974545704
pKa (strongest acidic)
4.408543904332071
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

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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