Metabolite betaine
- Name
- betaine
- Description
- Not Available
- Structure
Structure for betaine
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 103.121
Monoisotopic: 103.063328534 - Chemical Formula
- C4H9NO2
- InChI Key
- SFJGJIKLMCAPGM-UHFFFAOYSA-N
- InChI
- InChI=1S/C4H9NO2/c1-5(2,3)4(6)7/h1-3H3
- IUPAC Name
- carboxytrimethylazanium
- SMILES
- C[N+](C)(C)C([O-])=O
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 117.59989 predictedDeepCCS 1.0 (2019) [M+H]+ 120.42335 predictedDeepCCS 1.0 (2019) [M+Na]+ 129.0401 predictedDeepCCS 1.0 (2019) - External Links
- Wikipedia
- Betaine
- Predicted Properties
Property Value Source Water Solubility 2.58 mg/mL ALOGPS logP -1.1 ALOGPS logP -3.7 Chemaxon logS -1.8 ALOGPS pKa (Strongest Acidic) 0.25 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 40.13 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 37.65 m3·mol-1 Chemaxon Polarizability 10.28 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon