Metabolite [3H]-gamma-Butyrobetaine
- Name
- [3H]-gamma-Butyrobetaine
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 146.2074
Monoisotopic: 146.118103761 - Chemical Formula
- C7H16NO2
- InChI Key
- JHPNVNIEXXLNTR-UHFFFAOYSA-O
- InChI
- InChI=1S/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3/p+1
- IUPAC Name
- (3-carboxypropyl)trimethylazanium
- SMILES
- C[N+](C)(C)CCCC(O)=O
- Reactions
- Levocarnitine [3H]-gamma-Butyrobetaine
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0a4i-9200000000-9e2d1dc212c339b92f26 - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 133.1823487 predictedDarkChem Lite v0.1.0 [M-H]- 133.1330487 predictedDarkChem Lite v0.1.0 [M-H]- 122.282936 predictedDeepCCS 1.0 (2019) [M+H]+ 126.1135 predictedDeepCCS 1.0 (2019) [M+Na]+ 134.93721 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0001161
- KEGG Compound
- C01181
- ChemSpider
- 131
- ChEBI
- 1941
- ZINC
- ZINC000000395560
- PDBe Ligand
- NM2
- Predicted Properties
Property Value Source Water Solubility 0.333 mg/mL ALOGPS logP -3 ALOGPS logP -4 Chemaxon logS -2.7 ALOGPS pKa (Strongest Acidic) 4.46 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 37.3 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 51.44 m3·mol-1 Chemaxon Polarizability 16.63 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon