Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2013-05-17 00:53:07 UTC |
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Update Date | 2022-03-07 03:17:43 UTC |
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HMDB ID | HMDB0060316 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate |
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Description | (7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate belongs to the class of organic compounds known as cephalosporin 3'-esters. These are cephalosporins that are esterified at the 3'-position. These are compounds containing an alpha amino acid which bears an acyl group at his terminal nitrogen atom (7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate is an extremely weak basic (essentially neutral) compound (based on its pKa) (7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate exists in all living organisms, ranging from bacteria to humans. |
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Structure | CC(=O)OCC1=C(N2[C@H](SC1)[C@H](N=C(O)CCCC(=O)C(O)=O)C2=O)C(O)=O InChI=1S/C16H18N2O9S/c1-7(19)27-5-8-6-28-14-11(13(22)18(14)12(8)16(25)26)17-10(21)4-2-3-9(20)15(23)24/h11,14H,2-6H2,1H3,(H,17,21)(H,23,24)(H,25,26)/t11-,14-/m1/s1 |
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Synonyms | Value | Source |
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(7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinic acid | ChEBI | 7-(5-Carboxyl-5-oxopentanyl)-aminocephalosporinate | ChEBI | 7-(5-Carboxyl-5-oxopentanyl)-aminocephalosporinic acid | Generator | (7R)-7-(5-Carboxy-5-oxopentanamido)cephalosporanate | HMDB | (7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate | ChEBI |
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Chemical Formula | C16H18N2O9S |
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Average Molecular Weight | 414.387 |
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Monoisotopic Molecular Weight | 414.073300874 |
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IUPAC Name | (6R,7R)-3-[(acetyloxy)methyl]-7-[(5-carboxy-1-hydroxy-5-oxopentylidene)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid |
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Traditional Name | (6R,7R)-3-[(acetyloxy)methyl]-7-[(5-carboxy-1-hydroxy-5-oxopentylidene)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)OCC1=C(N2[C@H](SC1)[C@H](N=C(O)CCCC(=O)C(O)=O)C2=O)C(O)=O |
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InChI Identifier | InChI=1S/C16H18N2O9S/c1-7(19)27-5-8-6-28-14-11(13(22)18(14)12(8)16(25)26)17-10(21)4-2-3-9(20)15(23)24/h11,14H,2-6H2,1H3,(H,17,21)(H,23,24)(H,25,26)/t11-,14-/m1/s1 |
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InChI Key | UKRMDFPJXIVYCZ-BXUZGUMPSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as cephalosporin 3'-esters. These are cephalosporins that are esterified at the 3'-position. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Lactams |
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Sub Class | Beta lactams |
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Direct Parent | Cephalosporin 3'-esters |
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Alternative Parents | |
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Substituents | - Cephalosporin 3'-ester
- N-acyl-alpha amino acid or derivatives
- Alpha-amino acid or derivatives
- Tricarboxylic acid or derivatives
- Meta-thiazine
- Alpha-keto acid
- N-acyl-amine
- Keto acid
- Fatty acyl
- Fatty amide
- Alpha-hydroxy ketone
- Tertiary carboxylic acid amide
- Azetidine
- Secondary carboxylic acid amide
- Ketone
- Carboxamide group
- Carboxylic acid ester
- Azacycle
- Carboxylic acid derivative
- Dialkylthioether
- Carboxylic acid
- Hemithioaminal
- Thioether
- Organic nitrogen compound
- Carbonyl group
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic compounds |
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External Descriptors | |
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Ontology |
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Physiological effect | Not Available |
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Disposition | Not Available |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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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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(7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate,1TMS,isomer #1 | CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(CCCC(=O)C(=O)O)O[Si](C)(C)C)[C@H]2SC1 | 3131.0 | Semi standard non polar | 33892256 | (7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate,1TMS,isomer #2 | CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)CCCC(=O)C(=O)O[Si](C)(C)C)[C@H]2SC1 | 3038.2 | Semi standard non polar | 33892256 | (7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate,1TMS,isomer #3 | CC(=O)OCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N=C(O)CCCC(=O)C(=O)O)[C@H]2SC1 | 3089.3 | Semi standard non polar | 33892256 | (7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate,1TMS,isomer #4 | CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)CCC=C(O[Si](C)(C)C)C(=O)O)[C@H]2SC1 | 3169.5 | Semi standard non polar | 33892256 | (7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate,2TMS,isomer #1 | CC(=O)OCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N=C(CCCC(=O)C(=O)O)O[Si](C)(C)C)[C@H]2SC1 | 3100.1 | Semi standard non polar | 33892256 | (7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate,2TMS,isomer #2 | CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(CCCC(=O)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)[C@H]2SC1 | 3033.0 | Semi standard non polar | 33892256 | (7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate,2TMS,isomer #3 | CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(CCC=C(O[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)[C@H]2SC1 | 3144.2 | Semi standard non polar | 33892256 | (7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate,2TMS,isomer #4 | CC(=O)OCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N=C(O)CCCC(=O)C(=O)O[Si](C)(C)C)[C@H]2SC1 | 2968.8 | Semi standard non polar | 33892256 | (7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate,2TMS,isomer #5 | CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)CCC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[C@H]2SC1 | 3074.5 | Semi standard non polar | 33892256 | (7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate,2TMS,isomer #6 | CC(=O)OCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N=C(O)CCC=C(O[Si](C)(C)C)C(=O)O)[C@H]2SC1 | 3077.0 | Semi standard non polar | 33892256 | (7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate,3TMS,isomer #1 | CC(=O)OCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N=C(CCCC(=O)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)[C@H]2SC1 | 3040.3 | Semi standard non polar | 33892256 | (7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate,3TMS,isomer #2 | CC(=O)OCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N=C(CCC=C(O[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)[C@H]2SC1 | 3126.6 | Semi standard non polar | 33892256 | (7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate,3TMS,isomer #3 | CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(CCC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)[C@H]2SC1 | 3089.7 | Semi standard non polar | 33892256 | (7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate,3TMS,isomer #4 | CC(=O)OCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N=C(O)CCC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[C@H]2SC1 | 3023.9 | Semi standard non polar | 33892256 | (7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate,4TMS,isomer #1 | CC(=O)OCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N=C(CCC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)[C@H]2SC1 | 3073.3 | Semi standard non polar | 33892256 | (7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate,4TMS,isomer #1 | CC(=O)OCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N=C(CCC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)[C@H]2SC1 | 2943.1 | Standard non polar | 33892256 | (7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate,4TMS,isomer #1 | CC(=O)OCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N=C(CCC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)[C@H]2SC1 | 4610.6 | Standard polar | 33892256 | (7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate,1TBDMS,isomer #1 | CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(CCCC(=O)C(=O)O)O[Si](C)(C)C(C)(C)C)[C@H]2SC1 | 3281.2 | Semi standard non polar | 33892256 | (7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate,1TBDMS,isomer #2 | CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)CCCC(=O)C(=O)O[Si](C)(C)C(C)(C)C)[C@H]2SC1 | 3252.9 | Semi standard non polar | 33892256 | (7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate,1TBDMS,isomer #3 | CC(=O)OCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N=C(O)CCCC(=O)C(=O)O)[C@H]2SC1 | 3285.9 | Semi standard non polar | 33892256 | (7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate,1TBDMS,isomer #4 | CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)CCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O)[C@H]2SC1 | 3351.7 | Semi standard non polar | 33892256 | (7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate,2TBDMS,isomer #1 | CC(=O)OCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N=C(CCCC(=O)C(=O)O)O[Si](C)(C)C(C)(C)C)[C@H]2SC1 | 3504.4 | Semi standard non polar | 33892256 | (7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate,2TBDMS,isomer #2 | CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(CCCC(=O)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H]2SC1 | 3435.2 | Semi standard non polar | 33892256 | (7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate,2TBDMS,isomer #3 | CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(CCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C)[C@H]2SC1 | 3545.6 | Semi standard non polar | 33892256 | (7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate,2TBDMS,isomer #4 | CC(=O)OCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N=C(O)CCCC(=O)C(=O)O[Si](C)(C)C(C)(C)C)[C@H]2SC1 | 3423.7 | Semi standard non polar | 33892256 | (7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate,2TBDMS,isomer #5 | CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)CCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[C@H]2SC1 | 3481.1 | Semi standard non polar | 33892256 | (7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate,2TBDMS,isomer #6 | CC(=O)OCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N=C(O)CCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O)[C@H]2SC1 | 3537.4 | Semi standard non polar | 33892256 | (7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate,3TBDMS,isomer #1 | CC(=O)OCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N=C(CCCC(=O)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H]2SC1 | 3663.6 | Semi standard non polar | 33892256 | (7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate,3TBDMS,isomer #2 | CC(=O)OCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N=C(CCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C)[C@H]2SC1 | 3798.4 | Semi standard non polar | 33892256 | (7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate,3TBDMS,isomer #3 | CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(CCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H]2SC1 | 3685.0 | Semi standard non polar | 33892256 | (7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate,3TBDMS,isomer #4 | CC(=O)OCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N=C(O)CCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[C@H]2SC1 | 3689.0 | Semi standard non polar | 33892256 | (7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate,4TBDMS,isomer #1 | CC(=O)OCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N=C(CCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H]2SC1 | 3890.8 | Semi standard non polar | 33892256 | (7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate,4TBDMS,isomer #1 | CC(=O)OCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N=C(CCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H]2SC1 | 3581.7 | Standard non polar | 33892256 | (7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate,4TBDMS,isomer #1 | CC(=O)OCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N=C(CCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H]2SC1 | 4576.6 | 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 - (7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9257000000-f5edfda1df010cb8f8b7 | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate GC-MS (3 TMS) - 70eV, Positive | splash10-014l-6320497000-a421bdc60e59d85d1dc3 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate 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 - (7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate 10V, Positive-QTOF | splash10-014i-1298100000-7a0f422a220c5ed0bdce | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate 20V, Positive-QTOF | splash10-0avi-2693000000-70ed24204332280ffdd9 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate 40V, Positive-QTOF | splash10-05tf-9450000000-19b5fa5233d7f363472e | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate 10V, Negative-QTOF | splash10-0002-1923100000-f56958386dc9697071db | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate 20V, Negative-QTOF | splash10-0n2a-5985000000-29352c46d06b7c402a84 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate 40V, Negative-QTOF | splash10-0a4l-9320000000-1f37b8b87fcf5144fa5a | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate 10V, Positive-QTOF | splash10-0600-0095400000-17427c25bfed116f9675 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate 20V, Positive-QTOF | splash10-05fr-0192000000-d29968efc4bb5bf17f79 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate 40V, Positive-QTOF | splash10-03gj-2390000000-5b154bda3b1c43a2fb0b | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate 10V, Negative-QTOF | splash10-0a4i-6309000000-2155a039c28d4a251c5a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate 20V, Negative-QTOF | splash10-08i0-5946000000-82636146e08bad84a663 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate 40V, Negative-QTOF | splash10-06r6-9223000000-ea310f8cfb523d46a0ea | 2021-10-12 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum |
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