Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2009-07-25 00:11:18 UTC |
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Update Date | 2021-09-14 15:15:57 UTC |
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HMDB ID | HMDB0012996 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Lipoyllysine |
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Description | lipollysine is an important lipoic acid derivative. Most alpha-lipoic acid in food is derived from lipoamide-containing enzymes and is bound to the amino acid, lysine (lipoyllysine). Animal tissues that are rich in lipoyllysine include kidney, heart, and liver, while plant sources that are rich in lipoyllysine include spinach, broccoli, and tomatoes. Somewhat lower amounts of lipoyllysine have been measured in peas, brussel sprouts, and rice bran. Lipoic acid can be found in many common foods such as potatoes, carrots, broccoli, yeasts, beets, yams, and red meat. Dietary sources of ALA include flaxseeds, flaxseed oil, canola (rapeseed) oil, soybeans and soybean oil, pumpkin seeds and pumpkin seed oil, purslane, perilla seed oil, walnuts and walnut oil. The best food sources of lipoic acid are believed to be those foods rich in mitochondria - red meat (skeletal muscle, heart, liver, kidney). Other sources are yeast, spinach, and broccoli. Lypoyllysine is involved in Lipoate metabolism pathway where lipoyllysine is undergo hydrolysis to produce liporate and l-lysine. |
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Structure | N[C@H](CCCCNC(=O)CCCCC1CCSS1)C(O)=O InChI=1S/C14H26N2O3S2/c15-12(14(18)19)6-3-4-9-16-13(17)7-2-1-5-11-8-10-20-21-11/h11-12H,1-10,15H2,(H,16,17)(H,18,19)/t11?,12-/m1/s1 |
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Synonyms | Value | Source |
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DL-Lipoyl-L-lysine | HMDB | Lipoyl-N-epsilon-lysine | HMDB | mono-1,2-Dithiolane-3-pentanoate | HMDB | mono-1,2-Dithiolane-3-pentanoate-L-lysine | HMDB | mono-1,2-Dithiolane-3-pentanoic acid | HMDB | (2R)-2-Amino-6-{[5-(1,2-dithiolan-3-yl)-1-hydroxypentylidene]amino}hexanoate | Generator | Lipoyllysine | MeSH |
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Chemical Formula | C14H26N2O3S2 |
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Average Molecular Weight | 334.498 |
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Monoisotopic Molecular Weight | 334.138484088 |
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IUPAC Name | (2R)-2-amino-6-[5-(1,2-dithiolan-3-yl)pentanamido]hexanoic acid |
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Traditional Name | (2R)-2-amino-6-[5-(1,2-dithiolan-3-yl)pentanamido]hexanoic acid |
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CAS Registry Number | 20902-53-8 |
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SMILES | N[C@H](CCCCNC(=O)CCCCC1CCSS1)C(O)=O |
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InChI Identifier | InChI=1S/C14H26N2O3S2/c15-12(14(18)19)6-3-4-9-16-13(17)7-2-1-5-11-8-10-20-21-11/h11-12H,1-10,15H2,(H,16,17)(H,18,19)/t11?,12-/m1/s1 |
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InChI Key | COTIXRRJLCSLLS-PIJUOVFKSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as lipoamides. Lipoamides are compounds containing a lipoamide moiety, which consists of a pentanamide attached to the C3 carbon atom of a 1,2-dithiolane ring. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Dithiolanes |
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Sub Class | Lipoamides |
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Direct Parent | Lipoamides |
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Alternative Parents | |
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Substituents | - Lipoamide
- Alpha-amino acid
- Alpha-amino acid or derivatives
- D-alpha-amino acid
- Medium-chain fatty acid
- Heterocyclic fatty acid
- Fatty amide
- N-acyl-amine
- Fatty acyl
- Fatty acid
- 1,2-dithiolane
- Amino acid or derivatives
- Carboxamide group
- Amino acid
- Organic disulfide
- Secondary carboxylic acid amide
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Hydrocarbon derivative
- Primary aliphatic amine
- Organic oxygen compound
- Organic oxide
- Organopnictogen compound
- Organic nitrogen compound
- Carbonyl group
- Amine
- Organonitrogen compound
- Organooxygen compound
- Primary amine
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Not Available | Not Available |
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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 | 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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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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Lipoyllysine,1TMS,isomer #1 | C[Si](C)(C)OC(=O)[C@H](N)CCCCNC(=O)CCCCC1CCSS1 | 3081.7 | Semi standard non polar | 33892256 | Lipoyllysine,1TMS,isomer #2 | C[Si](C)(C)N[C@H](CCCCNC(=O)CCCCC1CCSS1)C(=O)O | 3187.2 | Semi standard non polar | 33892256 | Lipoyllysine,1TMS,isomer #3 | C[Si](C)(C)N(CCCC[C@@H](N)C(=O)O)C(=O)CCCCC1CCSS1 | 3139.4 | Semi standard non polar | 33892256 | Lipoyllysine,2TMS,isomer #1 | C[Si](C)(C)N[C@H](CCCCNC(=O)CCCCC1CCSS1)C(=O)O[Si](C)(C)C | 3221.5 | Semi standard non polar | 33892256 | Lipoyllysine,2TMS,isomer #1 | C[Si](C)(C)N[C@H](CCCCNC(=O)CCCCC1CCSS1)C(=O)O[Si](C)(C)C | 3061.2 | Standard non polar | 33892256 | Lipoyllysine,2TMS,isomer #1 | C[Si](C)(C)N[C@H](CCCCNC(=O)CCCCC1CCSS1)C(=O)O[Si](C)(C)C | 4398.5 | Standard polar | 33892256 | Lipoyllysine,2TMS,isomer #2 | C[Si](C)(C)OC(=O)[C@H](N)CCCCN(C(=O)CCCCC1CCSS1)[Si](C)(C)C | 3125.3 | Semi standard non polar | 33892256 | Lipoyllysine,2TMS,isomer #2 | C[Si](C)(C)OC(=O)[C@H](N)CCCCN(C(=O)CCCCC1CCSS1)[Si](C)(C)C | 3045.3 | Standard non polar | 33892256 | Lipoyllysine,2TMS,isomer #2 | C[Si](C)(C)OC(=O)[C@H](N)CCCCN(C(=O)CCCCC1CCSS1)[Si](C)(C)C | 4691.6 | Standard polar | 33892256 | Lipoyllysine,2TMS,isomer #3 | C[Si](C)(C)N([C@H](CCCCNC(=O)CCCCC1CCSS1)C(=O)O)[Si](C)(C)C | 3350.2 | Semi standard non polar | 33892256 | Lipoyllysine,2TMS,isomer #3 | C[Si](C)(C)N([C@H](CCCCNC(=O)CCCCC1CCSS1)C(=O)O)[Si](C)(C)C | 3123.1 | Standard non polar | 33892256 | Lipoyllysine,2TMS,isomer #3 | C[Si](C)(C)N([C@H](CCCCNC(=O)CCCCC1CCSS1)C(=O)O)[Si](C)(C)C | 4500.1 | Standard polar | 33892256 | Lipoyllysine,2TMS,isomer #4 | C[Si](C)(C)N[C@H](CCCCN(C(=O)CCCCC1CCSS1)[Si](C)(C)C)C(=O)O | 3192.8 | Semi standard non polar | 33892256 | Lipoyllysine,2TMS,isomer #4 | C[Si](C)(C)N[C@H](CCCCN(C(=O)CCCCC1CCSS1)[Si](C)(C)C)C(=O)O | 3102.6 | Standard non polar | 33892256 | Lipoyllysine,2TMS,isomer #4 | C[Si](C)(C)N[C@H](CCCCN(C(=O)CCCCC1CCSS1)[Si](C)(C)C)C(=O)O | 4532.1 | Standard polar | 33892256 | Lipoyllysine,3TMS,isomer #1 | C[Si](C)(C)OC(=O)[C@@H](CCCCNC(=O)CCCCC1CCSS1)N([Si](C)(C)C)[Si](C)(C)C | 3323.2 | Semi standard non polar | 33892256 | Lipoyllysine,3TMS,isomer #1 | C[Si](C)(C)OC(=O)[C@@H](CCCCNC(=O)CCCCC1CCSS1)N([Si](C)(C)C)[Si](C)(C)C | 3166.0 | Standard non polar | 33892256 | Lipoyllysine,3TMS,isomer #1 | C[Si](C)(C)OC(=O)[C@@H](CCCCNC(=O)CCCCC1CCSS1)N([Si](C)(C)C)[Si](C)(C)C | 3972.9 | Standard polar | 33892256 | Lipoyllysine,3TMS,isomer #2 | C[Si](C)(C)N[C@H](CCCCN(C(=O)CCCCC1CCSS1)[Si](C)(C)C)C(=O)O[Si](C)(C)C | 3219.1 | Semi standard non polar | 33892256 | Lipoyllysine,3TMS,isomer #2 | C[Si](C)(C)N[C@H](CCCCN(C(=O)CCCCC1CCSS1)[Si](C)(C)C)C(=O)O[Si](C)(C)C | 3146.1 | Standard non polar | 33892256 | Lipoyllysine,3TMS,isomer #2 | C[Si](C)(C)N[C@H](CCCCN(C(=O)CCCCC1CCSS1)[Si](C)(C)C)C(=O)O[Si](C)(C)C | 3942.7 | Standard polar | 33892256 | Lipoyllysine,3TMS,isomer #3 | C[Si](C)(C)N(CCCC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)CCCCC1CCSS1 | 3263.0 | Semi standard non polar | 33892256 | Lipoyllysine,3TMS,isomer #3 | C[Si](C)(C)N(CCCC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)CCCCC1CCSS1 | 3218.0 | Standard non polar | 33892256 | Lipoyllysine,3TMS,isomer #3 | C[Si](C)(C)N(CCCC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)CCCCC1CCSS1 | 4083.3 | Standard polar | 33892256 | Lipoyllysine,4TMS,isomer #1 | C[Si](C)(C)OC(=O)[C@@H](CCCCN(C(=O)CCCCC1CCSS1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C | 3270.2 | Semi standard non polar | 33892256 | Lipoyllysine,4TMS,isomer #1 | C[Si](C)(C)OC(=O)[C@@H](CCCCN(C(=O)CCCCC1CCSS1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C | 3245.9 | Standard non polar | 33892256 | Lipoyllysine,4TMS,isomer #1 | C[Si](C)(C)OC(=O)[C@@H](CCCCN(C(=O)CCCCC1CCSS1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C | 3626.9 | Standard polar | 33892256 | Lipoyllysine,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)[C@H](N)CCCCNC(=O)CCCCC1CCSS1 | 3331.0 | Semi standard non polar | 33892256 | Lipoyllysine,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N[C@H](CCCCNC(=O)CCCCC1CCSS1)C(=O)O | 3432.1 | Semi standard non polar | 33892256 | Lipoyllysine,1TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)N(CCCC[C@@H](N)C(=O)O)C(=O)CCCCC1CCSS1 | 3366.7 | Semi standard non polar | 33892256 | Lipoyllysine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N[C@H](CCCCNC(=O)CCCCC1CCSS1)C(=O)O[Si](C)(C)C(C)(C)C | 3657.2 | Semi standard non polar | 33892256 | Lipoyllysine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N[C@H](CCCCNC(=O)CCCCC1CCSS1)C(=O)O[Si](C)(C)C(C)(C)C | 3520.0 | Standard non polar | 33892256 | Lipoyllysine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N[C@H](CCCCNC(=O)CCCCC1CCSS1)C(=O)O[Si](C)(C)C(C)(C)C | 4160.7 | Standard polar | 33892256 | Lipoyllysine,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)[C@H](N)CCCCN(C(=O)CCCCC1CCSS1)[Si](C)(C)C(C)(C)C | 3560.3 | Semi standard non polar | 33892256 | Lipoyllysine,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)[C@H](N)CCCCN(C(=O)CCCCC1CCSS1)[Si](C)(C)C(C)(C)C | 3484.8 | Standard non polar | 33892256 | Lipoyllysine,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)[C@H](N)CCCCN(C(=O)CCCCC1CCSS1)[Si](C)(C)C(C)(C)C | 4497.8 | Standard polar | 33892256 | Lipoyllysine,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)N([C@H](CCCCNC(=O)CCCCC1CCSS1)C(=O)O)[Si](C)(C)C(C)(C)C | 3788.8 | Semi standard non polar | 33892256 | Lipoyllysine,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)N([C@H](CCCCNC(=O)CCCCC1CCSS1)C(=O)O)[Si](C)(C)C(C)(C)C | 3531.2 | Standard non polar | 33892256 | Lipoyllysine,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)N([C@H](CCCCNC(=O)CCCCC1CCSS1)C(=O)O)[Si](C)(C)C(C)(C)C | 4295.6 | Standard polar | 33892256 | Lipoyllysine,2TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)N[C@H](CCCCN(C(=O)CCCCC1CCSS1)[Si](C)(C)C(C)(C)C)C(=O)O | 3661.3 | Semi standard non polar | 33892256 | Lipoyllysine,2TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)N[C@H](CCCCN(C(=O)CCCCC1CCSS1)[Si](C)(C)C(C)(C)C)C(=O)O | 3522.7 | Standard non polar | 33892256 | Lipoyllysine,2TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)N[C@H](CCCCN(C(=O)CCCCC1CCSS1)[Si](C)(C)C(C)(C)C)C(=O)O | 4304.0 | Standard polar | 33892256 | Lipoyllysine,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)[C@@H](CCCCNC(=O)CCCCC1CCSS1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3973.0 | Semi standard non polar | 33892256 | Lipoyllysine,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)[C@@H](CCCCNC(=O)CCCCC1CCSS1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3766.2 | Standard non polar | 33892256 | Lipoyllysine,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)[C@@H](CCCCNC(=O)CCCCC1CCSS1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3913.4 | Standard polar | 33892256 | Lipoyllysine,3TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N[C@H](CCCCN(C(=O)CCCCC1CCSS1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 3812.1 | Semi standard non polar | 33892256 | Lipoyllysine,3TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N[C@H](CCCCN(C(=O)CCCCC1CCSS1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 3752.6 | Standard non polar | 33892256 | Lipoyllysine,3TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N[C@H](CCCCN(C(=O)CCCCC1CCSS1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 3922.4 | Standard polar | 33892256 | Lipoyllysine,3TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)N(CCCC[C@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)CCCCC1CCSS1 | 3928.6 | Semi standard non polar | 33892256 | Lipoyllysine,3TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)N(CCCC[C@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)CCCCC1CCSS1 | 3779.0 | Standard non polar | 33892256 | Lipoyllysine,3TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)N(CCCC[C@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)CCCCC1CCSS1 | 4007.8 | Standard polar | 33892256 | Lipoyllysine,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)[C@@H](CCCCN(C(=O)CCCCC1CCSS1)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 4088.8 | Semi standard non polar | 33892256 | Lipoyllysine,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)[C@@H](CCCCN(C(=O)CCCCC1CCSS1)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3967.7 | Standard non polar | 33892256 | Lipoyllysine,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)[C@@H](CCCCN(C(=O)CCCCC1CCSS1)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3761.1 | Standard polar | 33892256 |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - Lipoyllysine GC-MS (Non-derivatized) - 70eV, Positive | splash10-0f7x-6940000000-e2852a69a691a0b4e052 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Lipoyllysine GC-MS (1 TMS) - 70eV, Positive | splash10-000i-5890000000-4f801f14ad94ad1cea60 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Lipoyllysine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Lipoyllysine 10V, Positive-QTOF | splash10-000i-1879000000-6f43a61cf41cde5cbb45 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Lipoyllysine 20V, Positive-QTOF | splash10-0f8j-3930000000-30b6cdcd9d74ed833908 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Lipoyllysine 40V, Positive-QTOF | splash10-001i-8900000000-d75ea84ad8201a4be470 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Lipoyllysine 10V, Negative-QTOF | splash10-00lj-0092000000-d7e5a58404634abf9cff | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Lipoyllysine 20V, Negative-QTOF | splash10-0fr2-1792000000-526549b35a7a470a3eb8 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Lipoyllysine 40V, Negative-QTOF | splash10-0a6v-9600000000-41d354d3a4c3b350baa8 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Lipoyllysine 10V, Positive-QTOF | splash10-000i-0119000000-686df5638022fcd33675 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Lipoyllysine 20V, Positive-QTOF | splash10-000i-2966000000-86570af9049501ec0f53 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Lipoyllysine 40V, Positive-QTOF | splash10-001i-9400000000-2c5f944fc33ed86fdc5e | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Lipoyllysine 10V, Negative-QTOF | splash10-001i-0009000000-2d7d1d7eaba5e0b59f06 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Lipoyllysine 20V, Negative-QTOF | splash10-001i-3189000000-b63f630a7026ad24f798 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Lipoyllysine 40V, Negative-QTOF | splash10-0006-9421000000-c36dffa2e837fa13c800 | 2021-09-22 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum |
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