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 | 2023-07-07 20:54:00 UTC |
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HMDB ID | HMDB0000162 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Proline |
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Description | Proline (Pro), also known as L-proline 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. Proline is one of 20 proteinogenic amino acids, i.e., the amino acids used in the biosynthesis of proteins. Proline is found in all organisms ranging from bacteria to plants to animals. It is classified as an aliphatic, non-polar amino acid. Proline is sometimes called an imino acid, although the IUPAC definition of an imine requires a carbon-nitrogen double bond. Proline is a non-essential amino acid that is synthesized from glutamic acid. It is an essential component of collagen and is important for proper functioning of joints and tendons. Proline is derived from the amino acid L-glutamate in which glutamate-5-semialdehyde is first formed by glutamate 5-kinase and glutamate-5-semialdehyde dehydrogenase (which requires NADH or NADPH). This semialdehyde can then either spontaneously cyclize to form 1-pyrroline-5-carboxylic acid, which is reduced to proline by pyrroline-5-carboxylate reductase, or turned into ornithine by ornithine aminotransferase, followed by cyclization by ornithine cyclodeaminase to form proline. L-Proline has been found to act as a weak agonist of the glycine receptor and of both NMDA and non-NMDA ionotropic glutamate receptors. It has been proposed to be a potential endogenous excitotoxin/neurotoxin. Studies in rats have shown that when injected into the brain, proline non-selectively destroys pyramidal and granule cells (PMID: 3409032 ). Therefore, under certain conditions proline can act as a neurotoxin and a metabotoxin. A neurotoxin causes damage to nerve cells and nerve tissues. A metabotoxin is an endogenously produced metabolite that causes adverse health effects at chronically high levels. Chronically high levels of proline are associated with at least five inborn errors of metabolism, including hyperprolinemia type I, hyperprolinemia type II, iminoglycinuria, prolinemia type II, and pyruvate carboxylase deficiency. People with hyperprolinemia type I often do not show any symptoms even though they have proline levels in their blood between 3 and 10 times the normal level. Some individuals with hyperprolinemia type I exhibit seizures, intellectual disability, or other neurological or psychiatric problems. Hyperprolinemia type II results in proline levels in the blood between 10 and 15 times higher than normal, and high levels of a related compound called pyrroline-5-carboxylate. Hyperprolinemia type II has signs and symptoms that vary in severity and is more likely than type I to involve seizures or intellectual disability. |
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Structure | InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 |
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Synonyms | Value | Source |
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(-)-(S)-Proline | ChEBI | (-)-2-Pyrrolidinecarboxylic acid | ChEBI | (-)-Proline | ChEBI | (2S)-Pyrrolidine-2-carboxylic acid | ChEBI | (S)-2-Carboxypyrrolidine | ChEBI | (S)-2-Pyrrolidinecarboxylic acid | ChEBI | (S)-Pyrrolidine-2-carboxylic acid | ChEBI | 2-Pyrrolidinecarboxylic acid | ChEBI | L-(-)-Proline | ChEBI | L-alpha-Pyrrolidinecarboxylic acid | ChEBI | L-Prolin | ChEBI | L-Pyrrolidine-2-carboxylic acid | ChEBI | P | ChEBI | Prolina | ChEBI | PROLINE | ChEBI | Prolinum | ChEBI | (-)-2-Pyrrolidinecarboxylate | Generator | (2S)-Pyrrolidine-2-carboxylate | Generator | (S)-2-Pyrrolidinecarboxylate | Generator | (S)-Pyrrolidine-2-carboxylate | Generator | 2-Pyrrolidinecarboxylate | Generator | L-a-Pyrrolidinecarboxylate | Generator | L-a-Pyrrolidinecarboxylic acid | Generator | L-alpha-Pyrrolidinecarboxylate | Generator | L-Α-pyrrolidinecarboxylate | Generator | L-Α-pyrrolidinecarboxylic acid | Generator | L-Pyrrolidine-2-carboxylate | Generator | (S)-(-)-Proline | HMDB | (S)-(-)-Pyrrolidine-2-carboxylate | HMDB | (S)-(-)-Pyrrolidine-2-carboxylic acid | HMDB | (S)-2-Pyrralidinecarboxylate | HMDB | (S)-2-Pyrralidinecarboxylic acid | HMDB | (S)-Proline | HMDB | L Proline | HMDB |
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Chemical Formula | C5H9NO2 |
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Average Molecular Weight | 115.1305 |
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Monoisotopic Molecular Weight | 115.063328537 |
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IUPAC Name | (2S)-pyrrolidine-2-carboxylic acid |
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Traditional Name | L-proline |
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CAS Registry Number | 147-85-3 |
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SMILES | OC(=O)[C@@H]1CCCN1 |
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InChI Identifier | InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 |
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InChI Key | ONIBWKKTOPOVIA-BYPYZUCNSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as proline and derivatives. Proline and derivatives are compounds containing proline or a derivative thereof resulting from reaction of proline 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 | Proline and derivatives |
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Alternative Parents | |
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Substituents | - Proline or derivatives
- Alpha-amino acid
- L-alpha-amino acid
- Pyrrolidine carboxylic acid
- Pyrrolidine carboxylic acid or derivatives
- Pyrrolidine
- Amino acid
- Carboxylic acid
- Secondary aliphatic amine
- Monocarboxylic acid or derivatives
- Secondary amine
- Organoheterocyclic compound
- Azacycle
- Organic oxygen compound
- Organooxygen compound
- Organonitrogen compound
- Amine
- Organopnictogen compound
- Organic oxide
- Carbonyl group
- Organic nitrogen compound
- Hydrocarbon derivative
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic 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: HMDB0000162)
Animal originHerb and spiceVegetableFruitNutCereal and cereal productPulseGourdCoffee and coffee productSoyDishTeaBaking goodBeverageAquatic originBaby foodUnclassified food or beverageFat and oilMilk and milk productOther milk productFermented 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)
Fermented milk ConfectioneryCocoa and cocoa productSnackEgg 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 | 221 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 162 mg/mL | Not Available | LogP | -2.54 | HANSCH,C ET AL. (1995) |
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Experimental Chromatographic Properties | Experimental Collision Cross Sections |
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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-Proline,1TMS,isomer #1 | C[Si](C)(C)OC(=O)[C@@H]1CCCN1 | 1178.4 | Semi standard non polar | 33892256 | L-Proline,1TMS,isomer #2 | C[Si](C)(C)N1CCC[C@H]1C(=O)O | 1275.7 | Semi standard non polar | 33892256 | L-Proline,2TMS,isomer #1 | C[Si](C)(C)OC(=O)[C@@H]1CCCN1[Si](C)(C)C | 1311.0 | Semi standard non polar | 33892256 | L-Proline,2TMS,isomer #1 | C[Si](C)(C)OC(=O)[C@@H]1CCCN1[Si](C)(C)C | 1357.1 | Standard non polar | 33892256 | L-Proline,2TMS,isomer #1 | C[Si](C)(C)OC(=O)[C@@H]1CCCN1[Si](C)(C)C | 1555.9 | Standard polar | 33892256 | L-Proline,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1CCCN1 | 1420.9 | Semi standard non polar | 33892256 | L-Proline,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N1CCC[C@H]1C(=O)O | 1551.5 | Semi standard non polar | 33892256 | L-Proline,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1CCCN1[Si](C)(C)C(C)(C)C | 1769.8 | Semi standard non polar | 33892256 | L-Proline,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1CCCN1[Si](C)(C)C(C)(C)C | 1775.0 | Standard non polar | 33892256 | L-Proline,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1CCCN1[Si](C)(C)C(C)(C)C | 1834.0 | 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 - Proline GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (2 TMS) | splash10-0006-0910000000-a9127c0e370afb80259b | 2014-06-16 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Proline GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (2 TMS) | splash10-000f-0910000000-3195f21e625520d51316 | 2014-06-16 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Proline GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized) | splash10-0006-0900000000-119af746c347969e8ae7 | 2014-06-16 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Proline GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (2 TMS) | splash10-006x-8900000000-b31beabb1ed6235e7145 | 2014-06-16 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Proline GC-MS (1 TMS) | splash10-00di-9100000000-c1c67bc521741ee891cb | 2014-06-16 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Proline GC-MS (2 TMS) | splash10-0006-1900000000-84e6fb318323fd0261b1 | 2014-06-16 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Proline GC-MS (1 TMS) | splash10-00xs-8910000000-74b0c34ca5fd7c85f1d9 | 2014-06-16 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Proline EI-B (Non-derivatized) | splash10-00fu-9000000000-716c3d01b301162863b6 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Proline EI-B (Non-derivatized) | splash10-0006-0900000000-0d7354201ed866c87b13 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Proline GC-EI-TOF (Non-derivatized) | splash10-0006-0910000000-a9127c0e370afb80259b | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Proline GC-EI-TOF (Non-derivatized) | splash10-000f-0910000000-3195f21e625520d51316 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Proline GC-EI-TOF (Non-derivatized) | splash10-0006-0900000000-119af746c347969e8ae7 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Proline GC-EI-QQ (Non-derivatized) | splash10-001i-1920000000-09006ee4e7a137d8a45a | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Proline GC-EI-TOF (Non-derivatized) | splash10-006x-8900000000-b31beabb1ed6235e7145 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Proline GC-MS (Non-derivatized) | splash10-0006-1900000000-84e6fb318323fd0261b1 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Proline GC-MS (Non-derivatized) | splash10-00xs-8910000000-74b0c34ca5fd7c85f1d9 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Proline GC-MS (Non-derivatized) | splash10-00di-9100000000-c1c67bc521741ee891cb | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Proline GC-MS (Non-derivatized) - 70eV, Positive | splash10-00fu-9000000000-d203e3dfb0701403a75b | 2016-09-22 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Proline GC-MS (1 TMS) - 70eV, Positive | splash10-00di-9000000000-56471980a375d26046ca | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Proline GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Proline GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Proline GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Proline 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 - Proline Quattro_QQQ 10V, Positive-QTOF (Annotated) | splash10-00xr-9600000000-ba51a901e786b1a4663e | 2012-07-24 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Proline Quattro_QQQ 25V, Positive-QTOF (Annotated) | splash10-00di-9000000000-f72e2f3812225708fc56 | 2012-07-24 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Proline Quattro_QQQ 40V, Positive-QTOF (Annotated) | splash10-00di-9000000000-59887da6580f63bcc1c5 | 2012-07-24 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Proline EI-B (HITACHI M-80) , Positive-QTOF | splash10-00fu-9000000000-c69dcaf7cb2d1e9d285e | 2012-08-31 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Proline LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive-QTOF | splash10-014i-0930000000-984f9a23ebfe28f95017 | 2012-08-31 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Proline LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive-QTOF | splash10-014i-9000000000-f75575cac28a54aa923d | 2012-08-31 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Proline LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive-QTOF | splash10-00di-9000000000-221cfb8c82f3df76eb51 | 2012-08-31 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Proline LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive-QTOF | splash10-014i-0900000000-e5741fd9870218d57caf | 2012-08-31 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Proline LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive-QTOF | splash10-014i-0900000000-6bc9b4e775be37fa18d9 | 2012-08-31 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Proline LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive-QTOF | splash10-014i-9000000000-a8eb419b26655a6a1dab | 2012-08-31 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Proline LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive-QTOF | splash10-00di-9000000000-873ee03b61d1ffcae70f | 2012-08-31 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Proline LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive-QTOF | splash10-014i-0900000000-61d583960651669fb9e6 | 2012-08-31 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Proline LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negative-QTOF | splash10-03di-0900000000-2c23774af5f6a0c217d5 | 2012-08-31 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Proline LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negative-QTOF | splash10-03di-0900000000-d89c1e626ef24a79c89f | 2012-08-31 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Proline LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negative-QTOF | splash10-03di-1900000000-fc27094f2eb75e65b438 | 2012-08-31 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Proline LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positive-QTOF | splash10-014i-1900000000-3221c23504b8847abf8d | 2012-08-31 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Proline LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positive-QTOF | splash10-00di-9100000000-8169367f5127c57fae12 | 2012-08-31 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Proline LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positive-QTOF | splash10-00di-9000000000-f704eb8402fcacfccd18 | 2012-08-31 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Proline LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positive-QTOF | splash10-00di-9000000000-ccd74eea36efab2cbab8 | 2012-08-31 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Proline LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positive-QTOF | splash10-00di-9000000000-9f214692cd39a6581813 | 2012-08-31 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Proline CE-ESI-TOF (CE-system connected to 6210 Time-of-Flight MS, Agilent) , Positive-QTOF | splash10-014i-0900000000-ef038c77922e4c89eeb0 | 2012-08-31 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Proline LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Positive-QTOF | splash10-00di-9400000000-4073ea1df57a60b36d69 | 2012-08-31 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Proline LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) 30V, Positive-QTOF | splash10-00di-9000000000-495fdbd2f565bd794632 | 2012-08-31 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Proline LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Negative-QTOF | splash10-03di-0900000000-e1d0a4b20419dc7bae92 | 2012-08-31 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Proline 10V, Positive-QTOF | splash10-014i-6900000000-eba8ceb2a71d2726acd0 | 2016-09-12 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Experimental 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, experimental) | 2012-12-04 | 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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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 | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Experimental 1D NMR | 13C NMR Spectrum (1D, 400 MHz, H2O, experimental) | 2021-10-10 | 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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