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Record Information |
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| Version |
1.0 |
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| Update Date |
1/22/2018 11:54:54 AM |
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Metabolite ID | PAMDB110188 |
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Identification |
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| Name: |
3-dehydrocarnitine |
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| Description: | An ammonium betaine that is the conjugate base of 3-dehydrocarnitinium; major species at pH 7.3. |
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Structure |
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| Synonyms: | |
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Chemical Formula: |
C7H13NO3
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| Average Molecular Weight: |
159.18 |
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| Monoisotopic Molecular
Weight: |
160.0973683209 |
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| InChI Key: |
YNOWULSFLVIUDH-UHFFFAOYSA-N |
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| InChI: |
InChI=1S/C7H13NO3/c1-8(2,3)5-6(9)4-7(10)11/h4-5H2,1-3H3 |
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| CAS
number: |
10457-99-5 |
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| IUPAC Name: | 3-oxo-4-(trimethylazaniumyl)butanoate |
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Traditional IUPAC Name: |
3-dehydrocarnitine |
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| SMILES: | C(C(=O)CC(=O)[O-])[N+](C)(C)C |
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Chemical Taxonomy |
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Taxonomy Description | This compound belongs to the class of chemical entities known as short-chain keto acids and derivatives. These are keto acids with an alkyl chain the contains less than 6 carbon atoms. |
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Kingdom |
Chemical entities |
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| Super Class | Organic compounds |
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Class |
Organic acids and derivatives |
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| Sub Class | Keto acids and derivatives |
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Direct Parent |
Short-chain keto acids and derivatives |
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| Alternative Parents |
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| Substituents |
- Beta-keto acid
- Short-chain keto acid
- 1,3-dicarbonyl compound
- Alpha-aminoketone
- Tetraalkylammonium salt
- Quaternary ammonium salt
- Carboxylic acid salt
- Ketone
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Organic nitrogen compound
- Organonitrogen compound
- Organooxygen compound
- Organic salt
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Carbonyl group
- Organic oxygen compound
- Amine
- 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: |
Solid |
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| Charge: | 0 |
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Melting point: |
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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Biological Properties |
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| Cellular Locations: |
Not Available |
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| Reactions: | |
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Pathways: |
- Carnitine Catabolism to Glycine BetainePWYB-96
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Spectra |
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| Spectra: |
Not Available |
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References |
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| References: |
- Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R (2014)Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis 35, Pubmed: 25037050
- Kleber HP, Schöpp W, Sorger H, Tauchert H, Aurich H (1967)[Formation of 3-dehydrocarnitine from L-carnitine through the action of a Pseudomonas aeruginosa enzyme] Acta biologica et medica Germanica 19, Pubmed: 4968678
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| Synthesis Reference: |
Not Available |
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| Material Safety Data Sheet (MSDS) |
Not Available |
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Links |
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| External Links: |
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