Record Information |
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Version | 2.0 |
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Created at | 2023-10-24 04:02:16 UTC |
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Updated at | 2024-09-03 04:17:44 UTC |
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NP-MRD ID | NP0332024 |
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Natural Product DOI | https://doi.org/10.57994/1152 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Akunolide A |
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Description | Akunolide A belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Based on a literature review very few articles have been published on Akunolide A. |
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Structure | [H][C@]12C[C@]([H])(O[C@]3([H])OC[C@@H](OC)[C@H](OC)[C@H]3O)C(C)(C)[C@]([H])(CC(=O)O[C@H](\C=C\C=C\CCCC#C)C(C)(C)[C@H](O)C[C@@H](C)C[C@@H](O)C1)O2 InChI=1S/C36H58O10/c1-9-10-11-12-13-14-15-16-28-35(3,4)27(38)18-23(2)17-24(37)19-25-20-29(36(5,6)30(44-25)21-31(39)45-28)46-34-32(40)33(42-8)26(41-7)22-43-34/h1,13-16,23-30,32-34,37-38,40H,10-12,17-22H2,2-8H3/b14-13+,16-15+/t23-,24+,25+,26+,27+,28+,29-,30-,32+,33-,34-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C36H58O10 |
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Average Mass | 650.8500 Da |
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Monoisotopic Mass | 650.40300 Da |
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IUPAC Name | (1S,5R,7R,9S,11R,13R,15S)-7,11-dihydroxy-15-{[(2S,3R,4R,5R)-3-hydroxy-4,5-dimethoxyoxan-2-yl]oxy}-6,6,9,16,16-pentamethyl-5-[(1E,3E)-nona-1,3-dien-8-yn-1-yl]-4,17-dioxabicyclo[11.3.1]heptadecan-3-one |
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Traditional Name | (1S,5R,7R,9S,11R,13R,15S)-7,11-dihydroxy-15-{[(2S,3R,4R,5R)-3-hydroxy-4,5-dimethoxyoxan-2-yl]oxy}-6,6,9,16,16-pentamethyl-5-[(1E,3E)-nona-1,3-dien-8-yn-1-yl]-4,17-dioxabicyclo[11.3.1]heptadecan-3-one |
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CAS Registry Number | Not Available |
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SMILES | [H][C@]12C[C@]([H])(O[C@]3([H])OC[C@@H](OC)[C@H](OC)[C@H]3O)C(C)(C)[C@]([H])(CC(=O)O[C@H](\C=C\C=C\CCCC#C)C(C)(C)[C@H](O)C[C@@H](C)C[C@@H](O)C1)O2 |
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InChI Identifier | InChI=1S/C36H58O10/c1-9-10-11-12-13-14-15-16-28-35(3,4)27(38)18-23(2)17-24(37)19-25-20-29(36(5,6)30(44-25)21-31(39)45-28)46-34-32(40)33(42-8)26(41-7)22-43-34/h1,13-16,23-30,32-34,37-38,40H,10-12,17-22H2,2-8H3/b14-13+,16-15+/t23-,24+,25+,26+,27+,28+,29-,30-,32+,33-,34-/m0/s1 |
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InChI Key | VTXWMUUFDXQXEB-VQOXNJQJSA-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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HMBC NMR | [1H, 13C] NMR Spectrum (2D, 396 MHz, CD3OD, experimental) | caopengran16@126.com | Not Available | Not Available | 2024-02-27 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, CD3OD, experimental) | caopengran16@126.com | Not Available | Not Available | 2024-02-27 | View Spectrum | HMQC NMR | [1H, 13C] NMR Spectrum (2D, 396 MHz, CD3OD, experimental) | caopengran16@126.com | Not Available | Not Available | 2024-02-27 | View Spectrum | TOCSY NMR | [1H, 1H] NMR Spectrum (2D, 396 MHz, CD3OD, experimental) | caopengran16@126.com | Not Available | Not Available | 2024-02-27 | View Spectrum | NOESY NMR | [1H, 1H] NMR Spectrum (2D, 392 MHz, CD3OD, experimental) | caopengran16@126.com | Not Available | Not Available | 2024-02-27 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 396 MHz, CD3OD, experimental) | caopengran16@126.com | Not Available | Not Available | 2024-02-27 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, CD3OD, experimental) | caopengran16@126.com | Not Available | Not Available | 2024-02-27 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 396 MHz, CD3OD, experimental) | caopengran16@126.com | Not Available | Not Available | 2024-02-27 | 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 | Belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Fatty Acyls |
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Sub Class | Fatty alcohol esters |
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Direct Parent | Fatty alcohol esters |
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Alternative Parents | |
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Substituents | - Fatty alcohol ester
- Fatty acid ester
- Oxane
- Monosaccharide
- Secondary alcohol
- Lactone
- Carboxylic acid ester
- Haloacetylene or derivatives
- Acetylide
- Oxacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Ether
- Dialkyl ether
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic 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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