| Common Name |
Betonicine
| Description |
Betonicine is found in herbs and spices. Betonicine is present in Achillea millefolium (yarrow) Betonicine belongs to the family of Pyrrolidine Carboxylic Acids and Derivatives. These are compounds containing a pyrrolidine ring which bears a carboxylic acid or a derivative thereof.
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB29412 (Betonicine)
| Synonyms |
| Value |
Source |
4-Hydroxy-1,1-dimethylpyrrolidinium-2-carboxylateHMDB
4-Hydroxy-stachydrineHMDB
4-Hydroxyproline betaineHMDB
4-HydroxystachydrineHMDB
AchilleinHMDB
| Chemical Formlia |
C7H13NO3
| Average Molecliar Weight |
159.183
| Monoisotopic Molecliar Weight |
159.089543287
| IUPAC Name |
(2S,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate
| Traditional Name |
(-)-betonicine
| CAS Registry Number |
515-25-3
| SMILES |
C[N+]1(C)C[C@H](O)C[C@H]1C([O-])=O
| 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
| InChI Key |
MUNWAHDYFVYIKH-RITPCOANSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.
| Kingdom |
Organic compounds
| Super Class |
Organic acids and derivatives
| Class |
Carboxylic acids and derivatives
| Sub Class |
Amino acids, peptides, and analogues
| Direct Parent |
L-alpha-amino acids
| Alternative Parents |
Pyrrolidine carboxylic acids
N-alkylpyrrolidines
Quaternary ammonium salts
Secondary alcohols
Carboxylic acid salts
1,2-aminoalcohols
Monocarboxylic acids and derivatives
Carboxylic acids
Azacyclic compounds
Organic salts
Hydrocarbon derivatives
Carbonyl compounds
Organic zwitterions
| Substituents |
L-alpha-amino acid
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine carboxylic acid
N-alkylpyrrolidine
Quaternary ammonium salt
Pyrrolidine
Secondary alcohol
Carboxylic acid salt
1,2-aminoalcohol
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Hydrocarbon derivative
Organic salt
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Alcohol
Organic zwitterion
Aliphatic heteromonocyclic compound
| Molecliar Framework |
Aliphatic heteromonocyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
Food
| Biofunction |
Not Available
| Application |
Nutrient
| Cellliar locations |
Cytoplasm
Extracellliar
| Physical Properties |
| State |
Not Available
| Experimental Properties |
| Property |
Value |
Reference |
Melting Point252 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility12.2 mg/mLALOGPS
logP-1.5ALOGPS
logP-5ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)2.06ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area60.36 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity61.43 m3·mol-1ChemAxon
Polarizability15.91 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
Not Available
| Biological Properties |
| Cellliar Locations |
Cytoplasm
Extracellliar
| Biofluid Locations |
Not Available
| Tissue Location |
Not Available
| Pathways |
Not Available
| Normal Concentrations |
| Not Available |
| Abnormal Concentrations |
|
Not Available
| Associated Disorders and Diseases |
| Disease References |
None
| Associated OMIM IDs |
None
| External Links |
| DrugBank ID |
Not Available
| DrugBank Metabolite ID |
Not Available
| Phenol Explorer Compound ID |
Not Available
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
FDB000502
| KNApSAcK ID |
C00001345
| Chemspider ID |
144333
| KEGG Compound ID |
C08269
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29412
| Metagene Link |
HMDB29412
| METLIN ID |
Not Available
| PubChem Compound |
164642
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: Podocarpusflavone A
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
|
PMID: 10669560
