Basic information
- CAS
407-64-7- Standard SMILES
C[N+](C)(C)CCCC(=O)[O-]- InChIKey
JHPNVNIEXXLNTR-UHFFFAOYSA-N- Molecular formula
- C7H15NO2
- Average molar mass
- 145.2 g/mol
- Monoisotopic mass
- 145.11027872
Overview
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.
Names & identifiers
- Preferred name
- Gamma-Butyrobetaine
- IUPAC
- 4-(trimethylazaniumyl)butanoate
- English name
- (4-hydroxy-4-oxobutyl)-trimethylazanium
- Molecular formula
- C7H15NO2
- Molecular weight
- 145.2
Names & synonyms
Actinine4-(trimethylammonio)butanoateDeoxycarnitine407-64-7gamma-butyrobetaineButyrobetaine4-Butyrobetainegamma-Butyrobetain4-(trimethylazaniumyl)butanoate4-(N-Trimethylamino)butyrategamma ButyrobetaineHD7GI3HY9Q
Show more names
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
Database identifiers
- CAS
407-64-7- PubChem CID
- 725
- DTXSID
DTXSID00961102- ChEMBL
CHEMBL2074645- ChEBI
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 40.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 110
Experimental & physicochemical properties
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)]
Physicochemical properties
- Boiling point
- 108.4 · 108.4-415.15℃ at 99.7-101.3kPa
- Density
- 1.07 at · 1.07 at 20℃
- vapor pressure
- 0 · 0-3031.3Pa at 20-25℃
- form
- Liquid
- pka
- 4.196 · 4.196±0.10(predicted)
- LogP
- -3.95 at · -3.95 at 25℃
- Surface tension
- 70.2 mN/m · 70.2mN/m at 1g/L and 20℃
- FDA UNII
- 7 GI3HY9Q · HD7GI3HY9Q
- REACH Registrations
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- REACH Registrations
- Active
Chemistry & industry
Pharmacology
Tissue LocationsKidney
Cellular LocationsCytoplasm
Metabolite PathwaysCarnitine Synthesis
Applications
UsesActinine (γ-Butyrobetaine) is an amino acid betaine aminobutyric acid zwitterion. Actinine acts as both a human metabolite and a metabolite of E. coli[1].
Suppliers11 total
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
江苏艾康生物医药研发有限公司025-025-66113011 15955137747 · [email protected]
武汉众志诚生物技术有限公司13628624121 13628604890 · [email protected]
四川省维克奇生物科技有限公司028-81700200 18116577057 · [email protected]
成都仪睿生物科技有限公司18224028459 18224028459 · [email protected]
成都仪捷睿生物科技有限公司18224018291 18224018291 · [email protected]
四川精萃天成药物科技有限公司028-87865381 18108190480 · [email protected]
EMMX Biotechnology LLC888-539-0666 · [email protected]
上海鹿盟科技有限公司18049902746 · [email protected]
Related reactions
1 records
Compound notes
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