Betonicine
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
Structure for Betonicine
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
External Links
- HMDB
- 0029412
Taxonomy as Food Phytochemical
- Family
- N-containing compounds
- Class
- Miscellaneous N-containing compounds
- Sub-class
- Not Available
Spectra from Phytohub
Food Sources
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