Record Information |
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Version | 2.0 |
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Created at | 2023-09-27 04:14:21 UTC |
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Updated at | 2024-09-03 04:17:20 UTC |
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NP-MRD ID | NP0331895 |
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Natural Product DOI | https://doi.org/10.57994/1001 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Acidonemycin B |
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Description | Acidonemycin B belongs to the class of organic compounds known as angucyclines. These are polyketides with a structure based on then benz[a]anthracene skeleton, with the particularity that the central ring of the anthracene moiety is a para-quinone. Based on a literature review very few articles have been published on Acidonemycin B. |
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Structure | COC(=O)C1O[C@@H](OC2=C3C(=O)C4=C(C(=O)C3=CC=C2)C2=C(C[C@H](C)CC2=O)C=C4)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C26H24O10/c1-10-8-11-6-7-13-18(16(11)14(27)9-10)20(29)12-4-3-5-15(17(12)19(13)28)35-26-23(32)21(30)22(31)24(36-26)25(33)34-2/h3-7,10,21-24,26,30-32H,8-9H2,1-2H3/t10-,21-,22-,23+,24?,26+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C26H24O10 |
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Average Mass | 496.4680 Da |
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Monoisotopic Mass | 496.13695 Da |
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IUPAC Name | methyl (3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(3S)-3-methyl-1,7,12-trioxo-1,2,3,4,7,12-hexahydrotetraphen-8-yl]oxy}oxane-2-carboxylate |
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Traditional Name | methyl (3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(3S)-3-methyl-1,7,12-trioxo-3,4-dihydro-2H-tetraphen-8-yl]oxy}oxane-2-carboxylate |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)C1O[C@@H](OC2=C3C(=O)C4=C(C(=O)C3=CC=C2)C2=C(C[C@H](C)CC2=O)C=C4)[C@H](O)[C@@H](O)[C@@H]1O |
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InChI Identifier | InChI=1S/C26H24O10/c1-10-8-11-6-7-13-18(16(11)14(27)9-10)20(29)12-4-3-5-15(17(12)19(13)28)35-26-23(32)21(30)22(31)24(36-26)25(33)34-2/h3-7,10,21-24,26,30-32H,8-9H2,1-2H3/t10-,21-,22-,23+,24?,26+/m0/s1 |
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InChI Key | NFVIUMJBNNNWMP-BHZZFQASSA-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, 600 MHz, C2D6OS, experimental) | hkang@konkuk.ac.kr | Not Available | Not Available | 2023-09-27 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental) | hkang@konkuk.ac.kr | Not Available | Not Available | 2023-09-27 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental) | hkang@konkuk.ac.kr | Not Available | Not Available | 2023-09-27 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental) | hkang@konkuk.ac.kr | Not Available | Not Available | 2023-09-27 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental) | hkang@konkuk.ac.kr | Not Available | Not Available | 2023-09-27 | View Spectrum |
| Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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| 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 angucyclines. These are polyketides with a structure based on then benz[a]anthracene skeleton, with the particularity that the central ring of the anthracene moiety is a para-quinone. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Angucyclines |
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Sub Class | Not Available |
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Direct Parent | Angucyclines |
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Alternative Parents | |
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Substituents | - Angucycline core
- Anthraquinone
- 9,10-anthraquinone
- Phenanthrene
- O-glucuronide
- 1-o-glucuronide
- Anthracene
- Glucuronic acid or derivatives
- Tetralin
- Aryl alkyl ketone
- Aryl ketone
- Quinomethane
- O-quinomethane
- M-quinomethane
- Cyclohexenone
- Fatty acid ester
- Beta-hydroxy acid
- Fatty acyl
- Alpha-branched alpha,beta-unsaturated-ketone
- Benzenoid
- Pyran
- Oxane
- Monosaccharide
- Hydroxy acid
- Alpha,beta-unsaturated ketone
- Methyl ester
- Enone
- Acryloyl-group
- Secondary alcohol
- Ketone
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- 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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