Record Information |
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Version | 1.0 |
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Created at | 2020-11-23 19:43:40 UTC |
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Updated at | 2021-08-12 19:52:31 UTC |
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NP-MRD ID | NP0002921 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 3-Carboxypropyl-trimethyl-ammonium |
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Provided By | BMRB |
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Description | 4-Trimethylammoniobutanoic acid, also known as gamma-butyrobetaine, belongs to the class of organic compounds known as straight chain fatty acids. These are fatty acids with a straight aliphatic chain. It was first documented in 2008 (PMID: 17984079). Based on a literature review very few articles have been published on 4-Trimethylammoniobutanoic acid (PMID: 31861366) (PMID: 30661584). |
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Structure | InChI=1S/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3/p+1 |
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Synonyms | Value | Source |
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4-Trimethylammoniobutanoate | ChEBI | Butyrobetaine | ChEBI | gamma-Butyrobetaine | ChEBI | Butyro-betaine | Kegg | g-Butyrobetaine | Generator | Γ-butyrobetaine | Generator | 4-(N-trimethylamino)Butyrate | HMDB | 4-Butyrobetaine | HMDB | Actinine | HMDB | Deoxycarnitine | HMDB, MeSH | 4-Trimethylaminobutyrate | MeSH, HMDB | Deoxy-carnitine | MeSH, HMDB | 4-N-Trimethylammonium butyrate | MeSH, HMDB |
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Chemical Formula | C7H16NO2 |
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Average Mass | 146.2074 Da |
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Monoisotopic Mass | 146.11810 Da |
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IUPAC Name | (3-carboxypropyl)trimethylazanium |
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Traditional Name | 4-trimethylaminobutyrate |
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CAS Registry Number | Not Available |
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SMILES | C[N+](C)(C)CCCC(O)=O |
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InChI Identifier | InChI=1S/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3/p+1 |
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InChI Key | JHPNVNIEXXLNTR-UHFFFAOYSA-O |
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Experimental Spectra |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, experimental) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Predicted Spectra |
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| Not Available | Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as straight chain fatty acids. These are fatty acids with a straight aliphatic chain. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Fatty Acyls |
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Sub Class | Fatty acids and conjugates |
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Direct Parent | Straight chain fatty acids |
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Alternative Parents | |
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Substituents | - Straight chain fatty acid
- Quaternary ammonium salt
- Tetraalkylammonium 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
- Organic cation
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | |
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Physical Properties |
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State | Not Available |
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Experimental Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Predicted Properties | |
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General References | - Ulrich EL, Akutsu H, Doreleijers JF, Harano Y, Ioannidis YE, Lin J, Livny M, Mading S, Maziuk D, Miller Z, Nakatani E, Schulte CF, Tolmie DE, Kent Wenger R, Yao H, Markley JL: BioMagResBank. Nucleic Acids Res. 2008 Jan;36(Database issue):D402-8. doi: 10.1093/nar/gkm957. Epub 2007 Nov 4. [PubMed:17984079 ]
- Drouin N, Kloots T, Schappler J, Rudaz S, Kohler I, Harms A, Lindenburg PW, Hankemeier T: Electromembrane Extraction of Highly Polar Compounds: Analysis of Cardiovascular Biomarkers in Plasma. Metabolites. 2019 Dec 18;10(1). pii: metabo10010004. doi: 10.3390/metabo10010004. [PubMed:31861366 ]
- Yu M, Olkowicz M, Pawliszyn J: Structure/reaction directed analysis for LC-MS based untargeted analysis. Anal Chim Acta. 2019 Mar 7;1050:16-24. doi: 10.1016/j.aca.2018.10.062. Epub 2018 Oct 29. [PubMed:30661584 ]
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