precursor

Showing entry for Betonicine

Identification

PhytoHub ID
PHUB001875
Name
Betonicine
Systematic Name
Not Available
Synonyms
  • 4-Hydroxyproline betaine
  • 4-Hydroxystachydrine
  • Achillein
CAS Number
Not Available
Average Mass
159.185
Monoisotopic Mass
159.089543283
Chemical Formula
C7H13NO3
IUPAC Name
(2S,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate
InChI Key
MUNWAHDYFVYIKH-RITPCOANSA-N
InChI Identifier
InChI=1S/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/t5-,6+/m1/s1
SMILES
C[N+]1(C)C[C@H](O)C[C@H]1C([O-])=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.22e+01 g/l
LogS (ALOGPS)
-1.24
LogP (ALOGPS)
-1.54
Hydrogen Acceptors
3
Hydrogen Donors
1
Rotatable Bond Count
1
Polar Surface Area
60.36
Refractivity
61.4276
Polarizability
15.868959601258915
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-3.557011720295096
pKa (strongest acidic)
3.058456074103659
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
N-containing compounds
Class
Miscellaneous N-containing compounds
Sub-class
Not Available

Spectra from Online Resources

No spectra information available

Food Sources

NameGroup
HorehoundHerbs and Spices PublicationsShow

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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