Record Information |
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Version | 2.0 |
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Created at | 2022-09-09 18:23:47 UTC |
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Updated at | 2022-09-09 18:23:47 UTC |
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NP-MRD ID | NP0288621 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 5-({5-[(1,5-dihydroxy-3-methylpent-2-en-1-ylidene)amino]-2-[(1-hydroxyethylidene)amino]pentanoyl}oxy)-n-[3-(5-{3-[(1,5-dihydroxy-3-methylpent-2-en-1-ylidene)amino]propyl}-3,6-dihydroxy-2,5-dihydropyrazin-2-yl)propyl]-3-methylpent-2-enimidic acid |
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Description | 5-({5-[(1,5-Dihydroxy-3-methylpent-2-en-1-ylidene)amino]-2-[(1-hydroxyethylidene)amino]pentanoyl}oxy)-N-[3-(5-{3-[(1,5-dihydroxy-3-methylpent-2-en-1-ylidene)amino]propyl}-3,6-dihydroxy-2,5-dihydropyrazin-2-yl)propyl]-3-methylpent-2-enimidic acid belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. Based on a literature review very few articles have been published on 5-({5-[(1,5-dihydroxy-3-methylpent-2-en-1-ylidene)amino]-2-[(1-hydroxyethylidene)amino]pentanoyl}oxy)-N-[3-(5-{3-[(1,5-dihydroxy-3-methylpent-2-en-1-ylidene)amino]propyl}-3,6-dihydroxy-2,5-dihydropyrazin-2-yl)propyl]-3-methylpent-2-enimidic acid. |
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Structure | CC(O)=NC(CCCN=C(O)C=C(C)CCO)C(=O)OCCC(C)=CC(O)=NCCCC1N=C(O)C(CCCN=C(O)C=C(C)CCO)N=C1O InChI=1S/C35H56N6O10/c1-23(11-17-42)20-30(45)36-14-5-8-27-33(48)41-28(34(49)40-27)9-6-15-37-32(47)22-25(3)13-19-51-35(50)29(39-26(4)44)10-7-16-38-31(46)21-24(2)12-18-43/h20-22,27-29,42-43H,5-19H2,1-4H3,(H,36,45)(H,37,47)(H,38,46)(H,39,44)(H,40,49)(H,41,48) |
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Synonyms | Value | Source |
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5-({5-[(1,5-dihydroxy-3-methylpent-2-en-1-ylidene)amino]-2-[(1-hydroxyethylidene)amino]pentanoyl}oxy)-N-[3-(5-{3-[(1,5-dihydroxy-3-methylpent-2-en-1-ylidene)amino]propyl}-3,6-dihydroxy-2,5-dihydropyrazin-2-yl)propyl]-3-methylpent-2-enimidate | Generator |
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Chemical Formula | C35H56N6O10 |
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Average Mass | 720.8650 Da |
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Monoisotopic Mass | 720.40579 Da |
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IUPAC Name | Not Available |
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Traditional Name | Not Available |
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CAS Registry Number | Not Available |
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SMILES | CC(O)=NC(CCCN=C(O)C=C(C)CCO)C(=O)OCCC(C)=CC(O)=NCCCC1N=C(O)C(CCCN=C(O)C=C(C)CCO)N=C1O |
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InChI Identifier | InChI=1S/C35H56N6O10/c1-23(11-17-42)20-30(45)36-14-5-8-27-33(48)41-28(34(49)40-27)9-6-15-37-32(47)22-25(3)13-19-51-35(50)29(39-26(4)44)10-7-16-38-31(46)21-24(2)12-18-43/h20-22,27-29,42-43H,5-19H2,1-4H3,(H,36,45)(H,37,47)(H,38,46)(H,39,44)(H,40,49)(H,41,48) |
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InChI Key | RMFKPFACUDNIBY-UHFFFAOYSA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| 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 | Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. |
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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 | N-acyl-alpha amino acids and derivatives |
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Alternative Parents | |
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Substituents | - N-acyl-alpha amino acid or derivatives
- Alpha-amino acid ester
- 2,5-dioxopiperazine
- Dioxopiperazine
- Fatty acid ester
- Fatty acyl
- Piperazine
- N-acyl-amine
- 1,4-diazinane
- Acetamide
- Secondary carboxylic acid amide
- Lactam
- Carboxylic acid ester
- Carboxamide group
- Azacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Alcohol
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic 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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