4-trimethylammoniobutanoate - Moligand™ , CAS No.407-64-7

CAS: 407-64-7 Cat. No.: T607200 EC Number: 609-863-3 PubChem CID: 725

GRADE & PURITY Moligand™

Synonyms

GBB | JHPNVNIEXXLNTR-UHFFFAOYSA-N | 4-trimethylazaniumylbutanoate | BCP29262 | Butyrobetaine | 1-Propanaminium, 3-carboxy-N,N,N-trimethyl-, hydroxide, inner salt (9CI) | 2wsx | Ammonium, (3-carboxypropyl)trimethyl-, hydroxide, inner salt | Actinine | CHEB

Storage

Room temperature

Specifications

Synonyms

GBB | JHPNVNIEXXLNTR-UHFFFAOYSA-N | 4-trimethylazaniumylbutanoate | BCP29262 | Butyrobetaine | 1-Propanaminium, 3-carboxy-N, N, N-trimethyl-, hydroxide, inner salt (9CI) | 2wsx | Ammonium, (3-carboxypropyl)trimethyl-, hydroxide, inner salt | Actinine | CHEB

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Names and Identifiers

• Canonical Smiles: C[N+](C)(C)CCCC(=O)[O-]
• IUPAC Name: 4-(trimethylazaniumyl)butanoate
• InChIKey: JHPNVNIEXXLNTR-UHFFFAOYSA-N
• INCHI: 1S/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3
• Isomeric SMILES: C[N+](C)(C)CCCC(=O)[O-]
• Alternate CAS: 407-64-7
• PubChem CID: 725
• MeSH Entry Terms: 4-N-trimethylammonium butyrate;4-trimethylaminobutyrate;butyrobetaine;deoxy-carnitine;deoxycarnitine;gamma-butyrobetaine

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty acids and conjugates

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Straight chain fatty acids
• Alternative Parents: Tetraalkylammonium salts Carboxylic acid salts Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds Amines
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Straight chain fatty acid - Quaternary ammonium salt - Tetraalkylammonium salt - Carboxylic acid salt - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxide - Amine - Hydrocarbon derivative - Organic salt - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as straight chain fatty acids. These are fatty acids with a straight aliphatic chain.
• External Descriptors: an N-substituted amino acid

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(non-human)

Slc22a5 Solute carrier family 22 member 5 (44 Activities)

Discover Target: Slc22a5

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 145.200 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 145.11 Da
• Monoisotopic Mass: 145.11 Da
• Topological Polar Surface Area: 40.100 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 110.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1