Gamma-Butyrobetaine
Grundinformationen
- CAS
407-64-7- Standard-SMILES
C[N+](C)(C)CCCC(=O)[O-]- InChIKey
JHPNVNIEXXLNTR-UHFFFAOYSA-N- Summenformel
- C7H15NO2
- Durchschnittliche Molmasse
- 145,2 g/mol
- Monoisotopische Masse
- 145,11027872
Überblick
4-(trimethylammonio)butanoate is an amino-acid betaine gamma-aminobutyric acid zwitterion in which all of the hydrogens attached to the nitrogen are replaced by methyl groups. It has a role as an Escherichia coli metabolite and a human metabolite. It is functionally related to a gamma-aminobutyrate and a gamma-aminobutyric acid zwitterion. It is a conjugate base of a 4-(trimethylammonio)butanoic acid.
Namen und Bezeichner
- Bevorzugter Name
- Gamma-Butyrobetaine
- IUPAC
- 4-(trimethylazaniumyl)butanoate
- Englischer Name
- (4-hydroxy-4-oxobutyl)-trimethylazanium
- Summenformel
- C7H15NO2
- Molmasse
- 145.2
Namen und Synonyme
Actinine4-(trimethylammonio)butanoateDeoxycarnitine407-64-7gamma-butyrobetaineButyrobetaine4-Butyrobetainegamma-Butyrobetain4-(trimethylazaniumyl)butanoate4-(N-Trimethylamino)butyrategamma ButyrobetaineHD7GI3HY9Q
Weitere Namen anzeigen
γ-Butyrobetaine4-Trimethylammoniobutanoic acid4-Trimethylammoniobutanoate4-Trimethylaminiobutyrate4-(Trimethylaminio)butyric acid anion(4-hydroxy-4-oxobutyl)-trimethylazanium
DTXSID00961102CHEBI:162444-N-trimethylammonium butyratedeoxy-carnitine4-trimethylaminobutyrateRefChem:922035DTXCID5013889373-carboxy-N,N,N,-trimethyl-1-propanaminium hydroxide inner salt
Datenbank-Bezeichner
- CAS
407-64-7- PubChem CID
- 725
- DTXSID
DTXSID00961102- ChEMBL
CHEMBL2074645- ChEBI
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0,8
- Polarare Oberfläche (TPSA)
- 40,1 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 3
- Schwere Atome
- 10
- Formalladung
- 0
- Komplexität
- 110
Experimentelle und physikochemische Eigenschaften
DrugsPharmaceuticals -> Metabolite of Levocarnitine
Physical DescriptionSolid
Collision Cross Section
130.4 Ų [M+H]+ [CCS Type: DT; Method: stepped-field]
129.7 Ų [M+H]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
Physikochemische Eigenschaften
- Siedepunkt
- 108.4 · 108.4-415.15℃ at 99.7-101.3kPa
- Dichte
- 1.07 at · 1.07 at 20℃
- Dampfdruck
- 0 · 0-3031.3Pa at 20-25℃
- Aggregatzustand
- Liquid
- pka
- 4.196 · 4.196±0.10(predicted)
- LogP
- -3.95 at · -3.95 at 25℃
- Oberflächenspannung
- 70.2 mN/m · 70.2mN/m at 1g/L and 20℃
Chemie und Industrie
Pharmakologische Informationen
Tissue LocationsKidney
Cellular LocationsCytoplasm
Metabolite PathwaysCarnitine Synthesis
Anbieter11 Anbieter
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