Record Information |
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Version | 5.0 |
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Status | Detected and Quantified |
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Creation Date | 2005-11-16 15:48:42 UTC |
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Update Date | 2023-05-30 20:56:03 UTC |
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HMDB ID | HMDB0000161 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | L-Alanine |
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Description | Alanine (Ala), also known as L-alanine is an alpha-amino acid. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Amino acids are organic compounds that contain amino (-NH2) and carboxyl (-COOH) functional groups, along with a side chain (R group) specific to each amino acid. L-alanine is one of 20 proteinogenic amino acids, i.e., the amino acids used in the biosynthesis of proteins. Alanine is found in all organisms ranging from bacteria to plants to animals. It is classified as an aliphatic, non-polar amino acid. In humans, alanine is a non-essential amino acid that can be easily made in the body from either the conversion of pyruvate or the breakdown of the dipeptides carnosine and anserine. Alanine can be also synthesized from branched chain amino acids such as valine, leucine, and isoleucine. Alanine is produced by reductive amination of pyruvate through a two-step process. In the first step, alpha-ketoglutarate, ammonia and NADH are converted by the enzyme known glutamate dehydrogenase to glutamate, NAD+ and water. In the second step, the amino group of the newly-formed glutamate is transferred to pyruvate by an aminotransferase enzyme, regenerating the alpha-ketoglutarate, and converting the pyruvate to alanine. The net result is that pyruvate and ammonia are converted to alanine. In mammals, alanine plays a key role in glucose-alanine cycle between tissues and liver. In muscle and other tissues that degrade amino acids for fuel, amino groups are collected in the form of glutamate by transamination. Glutamate can then transfer its amino group to pyruvate, a product of muscle glycolysis, through the action of alanine aminotransferase, forming alanine and alpha-ketoglutarate. The alanine enters the bloodstream and is transported to the liver. The alanine aminotransferase reaction takes place in reverse in the liver, where the regenerated pyruvate is used in gluconeogenesis, forming glucose which returns to the muscles through the circulation system. Alanine is highly concentrated in muscle and is one of the most important amino acids released by muscle, functioning as a major energy source. Plasma alanine is often decreased when the BCAA (branched-chain amino acids) are deficient. This finding may relate to muscle metabolism. Alanine is highly concentrated in meat products and other high-protein foods like wheat germ and cottage cheese. Alanine is an important participant as well as a regulator of glucose metabolism. Alanine levels parallel blood sugar levels in both diabetes and hypoglycemia, and alanine is reduced in both severe hypoglycemia and the ketosis of diabetes. Alanine is an important amino acid for lymphocyte reproduction and immunity. Alanine therapy has helped dissolve kidney stones in experimental animals. Normal alanine metabolism, like that of other amino acids, is highly dependent upon enzymes that contain vitamin B6. Alanine, like GABA, taurine, and glycine, is an inhibitory neurotransmitter in the brain (http://www.dcnutrition.com/AminoAcids/). |
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Structure | InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1 |
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Synonyms | Value | Source |
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(2S)-2-Aminopropanoic acid | ChEBI | (S)-2-Aminopropanoic acid | ChEBI | (S)-Alanine | ChEBI | A | ChEBI | Ala | ChEBI | ALANINE | ChEBI | L-2-Aminopropionic acid | ChEBI | L-Alanin | ChEBI | L-alpha-Alanine | ChEBI | (2S)-2-Aminopropanoate | Generator | (S)-2-Aminopropanoate | Generator | L-2-Aminopropionate | Generator | L-a-Alanine | Generator | L-Α-alanine | Generator | (S)-(+)-Alanine | HMDB | (S)-2-Amino-propanoate | HMDB | (S)-2-Amino-propanoic acid | HMDB | 2-Aminopropanoate | HMDB | 2-Aminopropanoic acid | HMDB | 2-Aminopropionate | HMDB | 2-Aminopropionic acid | HMDB | 2-Ammoniopropanoate | HMDB | 2-Ammoniopropanoic acid | HMDB | a-Alanine | HMDB | a-Aminopropionate | HMDB | a-Aminopropionic acid | HMDB | alpha-Alanine | HMDB | alpha-Aminopropanoate | HMDB | alpha-Aminopropanoic acid | HMDB | alpha-Aminopropionate | HMDB | alpha-Aminopropionic acid | HMDB | L-(+)-Alanine | HMDB | L-2-Aminopropanoate | HMDB | L-2-Aminopropanoic acid | HMDB | L-a-Aminopropionate | HMDB | L-a-Aminopropionic acid | HMDB | L-alpha-Aminopropionate | HMDB | L-alpha-Aminopropionic acid | HMDB | Abufène | HMDB | Alanine doms-adrian brand | HMDB | Alanine, L-isomer | HMDB | Doms-adrian brand OF alanine | HMDB | Doms adrian brand OF alanine | HMDB | L-Isomer alanine | HMDB | Alanine, L isomer | HMDB | L Alanine | HMDB |
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Chemical Formula | C3H7NO2 |
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Average Molecular Weight | 89.0932 |
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Monoisotopic Molecular Weight | 89.047678473 |
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IUPAC Name | (2S)-2-aminopropanoic acid |
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Traditional Name | L-alanine |
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CAS Registry Number | 56-41-7 |
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SMILES | C[C@H](N)C(O)=O |
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InChI Identifier | InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1 |
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InChI Key | QNAYBMKLOCPYGJ-REOHCLBHSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as alanine and derivatives. Alanine and derivatives are compounds containing alanine or a derivative thereof resulting from reaction of alanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Amino acids, peptides, and analogues |
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Direct Parent | Alanine and derivatives |
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Alternative Parents | |
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Substituents | - Alanine or derivatives
- Alpha-amino acid
- L-alpha-amino acid
- Amino acid
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Hydrocarbon derivative
- Organic oxygen compound
- Primary amine
- Organooxygen compound
- Organonitrogen compound
- Organic nitrogen compound
- Primary aliphatic amine
- Carbonyl group
- Amine
- Organopnictogen compound
- Organic oxide
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | |
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Ontology |
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Physiological effect | |
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Disposition | Biological locationRoute of exposureSourceEndogenousExogenousFood- Food (HMDB: HMDB0000161)
Animal originHerb and spiceVegetableFruitNutCereal and cereal productPulseGourdCoffee and coffee productSoyDishTeaBaking goodBeverageAquatic originEggConfectioneryMilk and milk productOther milk productFermented milkFermented milk productUnfermented milk- Milk (Other mammals) (FooDB: FOOD00690)
- Milk (Human) (FooDB: FOOD00666)
- Milk (Cow) (FooDB: FOOD00618)
- Cow milk, pasteurized, vitamin A + D added, 0% fat (FooDB: FOOD00889)
- Cow milk, pasteurized, vitamin A + D added, 1% fat (FooDB: FOOD00890)
- Cow milk, pasteurized, vitamin A + D added, 2% fat (FooDB: FOOD00891)
- Cow milk, pasteurized, vitamin D added, 3.25% fat (FooDB: FOOD00892)
Fat and oilCocoa and cocoa productBaby foodUnclassified food or beverageSnack Synthetic |
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Process | |
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Role | |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 300 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 204 mg/mL | Human Metabolome Project | LogP | -2.85 | SANGSTER (1994) |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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L-Alanine,1TMS,isomer #1 | C[C@H](N)C(=O)O[Si](C)(C)C | 944.7 | Semi standard non polar | 33892256 | L-Alanine,1TMS,isomer #2 | C[C@H](N[Si](C)(C)C)C(=O)O | 1060.9 | Semi standard non polar | 33892256 | L-Alanine,2TMS,isomer #1 | C[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C | 1113.0 | Semi standard non polar | 33892256 | L-Alanine,2TMS,isomer #1 | C[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C | 1131.0 | Standard non polar | 33892256 | L-Alanine,2TMS,isomer #1 | C[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C | 1207.7 | Standard polar | 33892256 | L-Alanine,2TMS,isomer #2 | C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C | 1279.4 | Semi standard non polar | 33892256 | L-Alanine,2TMS,isomer #2 | C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C | 1153.1 | Standard non polar | 33892256 | L-Alanine,2TMS,isomer #2 | C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C | 1457.3 | Standard polar | 33892256 | L-Alanine,3TMS,isomer #1 | C[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C | 1355.2 | Semi standard non polar | 33892256 | L-Alanine,3TMS,isomer #1 | C[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C | 1248.4 | Standard non polar | 33892256 | L-Alanine,3TMS,isomer #1 | C[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C | 1252.6 | Standard polar | 33892256 | L-Alanine,1TBDMS,isomer #1 | C[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C | 1167.5 | Semi standard non polar | 33892256 | L-Alanine,1TBDMS,isomer #2 | C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O | 1337.0 | Semi standard non polar | 33892256 | L-Alanine,2TBDMS,isomer #1 | C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 1537.9 | Semi standard non polar | 33892256 | L-Alanine,2TBDMS,isomer #1 | C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 1560.8 | Standard non polar | 33892256 | L-Alanine,2TBDMS,isomer #1 | C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 1523.9 | Standard polar | 33892256 | L-Alanine,2TBDMS,isomer #2 | C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 1722.2 | Semi standard non polar | 33892256 | L-Alanine,2TBDMS,isomer #2 | C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 1624.1 | Standard non polar | 33892256 | L-Alanine,2TBDMS,isomer #2 | C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 1643.6 | Standard polar | 33892256 | L-Alanine,3TBDMS,isomer #1 | C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 1969.8 | Semi standard non polar | 33892256 | L-Alanine,3TBDMS,isomer #1 | C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 1945.9 | Standard non polar | 33892256 | L-Alanine,3TBDMS,isomer #1 | C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 1673.1 | Standard polar | 33892256 |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Experimental GC-MS | GC-MS Spectrum - L-Alanine GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (1 TMS) | splash10-014i-0900000000-c7f6dbace291e8305a4e | 2014-06-16 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - L-Alanine GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized) | splash10-014i-0900000000-381ddf4d9ea77be0b8a5 | 2014-06-16 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - L-Alanine GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (3 TMS) | splash10-01b9-6900000000-6a7c1bb2915e5dd0791f | 2014-06-16 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - L-Alanine GC-MS (2 TMS) | splash10-014i-1900000000-84b389f82562c29a8148 | 2014-06-16 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - L-Alanine EI-B (Non-derivatized) | splash10-00kf-9000000000-b2f7507be509a85d821b | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - L-Alanine EI-B (Non-derivatized) | splash10-014i-0900000000-941672891ab94cf5015d | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - L-Alanine EI-B (Non-derivatized) | splash10-0f79-0910000000-47bd3e3aa274a653a64e | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - L-Alanine GC-EI-TOF (Non-derivatized) | splash10-014i-0900000000-c7f6dbace291e8305a4e | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - L-Alanine GC-EI-TOF (Non-derivatized) | splash10-014i-0900000000-381ddf4d9ea77be0b8a5 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - L-Alanine GC-EI-QQ (Non-derivatized) | splash10-0a4i-1940000000-5def9f7c902aaf1ef607 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - L-Alanine GC-EI-TOF (Non-derivatized) | splash10-01b9-6900000000-6a7c1bb2915e5dd0791f | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - L-Alanine GC-MS (Non-derivatized) | splash10-014i-1900000000-84b389f82562c29a8148 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - L-Alanine GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9000000000-d31f7a2ed8284a740b59 | 2016-09-22 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - L-Alanine GC-MS (1 TMS) - 70eV, Positive | splash10-0006-9100000000-ab365202f52df8e6d401 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - L-Alanine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - L-Alanine GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - L-Alanine GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - L-Alanine GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Experimental LC-MS/MS | LC-MS/MS Spectrum - L-Alanine LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negative-QTOF | splash10-000i-9000000000-55d0139f513946f76461 | 2012-08-31 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - L-Alanine LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negative-QTOF | splash10-000i-9000000000-5b0dff13a98daf782205 | 2012-08-31 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - L-Alanine LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negative-QTOF | splash10-000i-9000000000-37db595fcf7364600bc9 | 2012-08-31 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - L-Alanine LC-ESI-QQ , negative-QTOF | splash10-000i-9000000000-55d0139f513946f76461 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - L-Alanine LC-ESI-QQ , negative-QTOF | splash10-000i-9000000000-5b0dff13a98daf782205 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - L-Alanine LC-ESI-QQ , negative-QTOF | splash10-000i-9000000000-37db595fcf7364600bc9 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - L-Alanine 40V, Negative-QTOF | splash10-000i-9000000000-9ca90486c916f938450b | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - L-Alanine 20V, Negative-QTOF | splash10-000i-9000000000-e9e9900761fdd599ee3f | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - L-Alanine 10V, Negative-QTOF | splash10-000i-9000000000-17dcfdd88dc79713c4b7 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - L-Alanine 10V, Negative-QTOF | splash10-000i-9000000000-8cc23f8c1455fdf68df5 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - L-Alanine 35V, Negative-QTOF | splash10-000i-9000000000-7b5177095a55ce689565 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - L-Alanine 33V, Negative-QTOF | splash10-0uxr-9400000000-b26be1c8f3385f90fcc3 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - L-Alanine 33V, Negative-QTOF | splash10-02ti-9000000000-41eecbbaba19b8b0b536 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - L-Alanine Quattro_QQQ 10V, Positive-QTOF (Annotated) | splash10-0006-9000000000-96b54b269c91ab21be08 | 2012-07-24 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - L-Alanine Quattro_QQQ 25V, Positive-QTOF (Annotated) | splash10-0006-9000000000-a8008305399aa1097e1a | 2012-07-24 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - L-Alanine Quattro_QQQ 40V, Positive-QTOF (Annotated) | splash10-0006-9000000000-7253c912562200edc231 | 2012-07-24 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - L-Alanine EI-B (HITACHI RMU-6M) , Positive-QTOF | splash10-00kf-9000000000-72694f3a1a5de3b49790 | 2012-08-31 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - L-Alanine LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positive-QTOF | splash10-0006-9000000000-5129e160acf979ac549e | 2012-08-31 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - L-Alanine LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positive-QTOF | splash10-0006-9000000000-11c20eba8c5ad41d806c | 2012-08-31 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - L-Alanine LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positive-QTOF | splash10-0006-9000000000-df7c7d6a6ae2d6bccefe | 2012-08-31 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - L-Alanine LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positive-QTOF | splash10-0006-9000000000-32477244247613182214 | 2012-08-31 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - L-Alanine LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positive-QTOF | splash10-000f-9002000000-4873ce0cdcac54d68186 | 2012-08-31 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - L-Alanine CE-ESI-TOF (CE-system connected to 6210 Time-of-Flight MS, Agilent) , Positive-QTOF | splash10-0006-9000000000-8193842b36c819ca3ec6 | 2012-08-31 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - L-Alanine LC-ESI-QQ , positive-QTOF | splash10-0006-9000000000-fefc31c264a2f0fcf6d0 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - L-Alanine LC-ESI-QQ , positive-QTOF | splash10-0006-9000000000-ba42bcd60aa9182a780e | 2017-09-14 | HMDB team, MONA | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Experimental 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, experimental) | 2012-12-04 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Experimental 2D NMR | [1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental) | 2012-12-05 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-) | 2023-02-03 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-03 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-03 | FELIX lab | View Spectrum |
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