metabolite

Showing entry for E-4-Hydroxymyrtenal

Identification

PhytoHub ID
PHUB003065
Name
E-4-Hydroxymyrtenal
Systematic Name
E-4-hydroxypin-2,3-en-10-al
Synonyms
Not Available
CAS Number
Not Available
Average Mass
166.22
Monoisotopic Mass
166.099379691
Chemical Formula
C10H14O2
IUPAC Name
(4R)-4-hydroxy-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carbaldehyde
InChI Key
FJSIPPDQJADXEE-AMDVSUOASA-N
InChI Identifier
InChI=1S/C10H14O2/c1-10(2)7-4-8(10)9(12)3-6(7)5-11/h3,5,7-9,12H,4H2,1-2H3/t7?,8?,9-/m1/s1
SMILES
CC1(C)C2CC1C(C=O)=C[C@H]2O
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
46.9526
Polarizability
18.15731683780207
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-3.0146904451785783
pKa (strongest acidic)
14.506423307776453
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

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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