| Record Information |
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| Version | 2.0 |
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| Created at | 2023-12-26 12:00:57 UTC |
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| Updated at | 2024-09-03 04:18:44 UTC |
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| NP-MRD ID | NP0332294 |
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| Natural Product DOI | https://doi.org/10.57994/1494 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | endolide E |
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| Description | Endolide E belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review very few articles have been published on endolide E. |
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| Structure | CC(C)C[C@@H]1NC(=O)[C@H](CC2=COC=C2)N(C)C(=O)[C@@H](NC(=O)[C@@H]2CCCN2C1=O)C(C)C InChI=1S/C24H36N4O5/c1-14(2)11-17-23(31)28-9-6-7-18(28)21(29)26-20(15(3)4)24(32)27(5)19(22(30)25-17)12-16-8-10-33-13-16/h8,10,13-15,17-20H,6-7,9,11-12H2,1-5H3,(H,25,30)(H,26,29)/t17-,18-,19-,20-/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C24H36N4O5 |
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| Average Mass | 460.5750 Da |
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| Monoisotopic Mass | 460.26857 Da |
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| IUPAC Name | (3S,6S,9S,14aS)-6-[(furan-3-yl)methyl]-5-methyl-9-(2-methylpropyl)-3-(propan-2-yl)-tetradecahydropyrrolo[1,2-a]1,4,7,10-tetraazacyclododecane-1,4,7,10-tetrone |
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| Traditional Name | (3S,6S,9S,14aS)-6-(furan-3-ylmethyl)-3-isopropyl-5-methyl-9-(2-methylpropyl)-octahydro-2H-pyrrolo[1,2-a]1,4,7,10-tetraazacyclododecane-1,4,7,10-tetrone |
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| CAS Registry Number | Not Available |
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| SMILES | CC(C)C[C@@H]1NC(=O)[C@H](CC2=COC=C2)N(C)C(=O)[C@@H](NC(=O)[C@@H]2CCCN2C1=O)C(C)C |
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| InChI Identifier | InChI=1S/C24H36N4O5/c1-14(2)11-17-23(31)28-9-6-7-18(28)21(29)26-20(15(3)4)24(32)27(5)19(22(30)25-17)12-16-8-10-33-13-16/h8,10,13-15,17-20H,6-7,9,11-12H2,1-5H3,(H,25,30)(H,26,29)/t17-,18-,19-,20-/m0/s1 |
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| InChI Key | XJBJWMXUWGIXLB-MUGJNUQGSA-N |
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| Experimental Spectra |
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| | Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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| HSQC NMR | [1H, 13C] NMR Spectrum (2D, 500 MHz, C3D6O, experimental) | raphael.reher@pharmazie.uni-marburg.de | Not Available | Not Available | 2023-12-26 | View Spectrum | | COSY NMR | [1H, 1H] NMR Spectrum (2D, 500 MHz, C3D6O, experimental) | raphael.reher@pharmazie.uni-marburg.de | Not Available | Not Available | 2023-12-26 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, C3D6O, experimental) | raphael.reher@pharmazie.uni-marburg.de | Not Available | Not Available | 2023-12-26 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, C3D6O, experimental) | raphael.reher@pharmazie.uni-marburg.de | Not Available | Not Available | 2023-12-26 | View Spectrum | | NOESY NMR | [1H, 1H] NMR Spectrum (2D, 500 MHz, C3D6O, experimental) | raphael.reher@pharmazie.uni-marburg.de | Not Available | Not Available | 2023-12-26 | View Spectrum | | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 500 MHz, C3D6O, experimental) | raphael.reher@pharmazie.uni-marburg.de | Not Available | Not Available | 2023-12-26 | View Spectrum |
| | Predicted Spectra |
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| Not Available | | Chemical Shift Submissions |
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| Not Available | | Species |
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| Species of Origin | Not Available |
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| Chemical Taxonomy |
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| Description | This compound belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. |
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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 | Oligopeptides |
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| Alternative Parents | |
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| Substituents | - Alpha-oligopeptide
- Leucine or derivatives
- Valine or derivatives
- N-acyl-alpha amino acid or derivatives
- Alpha-amino acid amide
- Alpha-amino acid or derivatives
- Pyrrolidine-2-carboxamide
- Pyrrolidine carboxylic acid or derivatives
- N-acylpyrrolidine
- Fatty acyl
- N-acyl-amine
- Fatty amide
- Heteroaromatic compound
- Tertiary carboxylic acid amide
- Pyrrolidine
- Furan
- Lactam
- Carboxamide group
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic compounds |
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| External Descriptors | Not Available |
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| Physical Properties |
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| State | 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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