Record Information |
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Version | 2.0 |
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Created at | 2023-09-27 04:09:24 UTC |
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Updated at | 2024-09-03 04:17:19 UTC |
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NP-MRD ID | NP0331893 |
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Natural Product DOI | https://doi.org/10.57994/0999 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Acidonemycin A |
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Description | Acidonemycin A 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 A. |
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Structure | C[C@@H]1CC(=O)C2=C(C1)C=CC1=C2C(=O)C2=CC=CC(O[C@@H]3OC([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=C2C1=O InChI=1S/C25H22O10/c1-9-7-10-5-6-12-17(15(10)13(26)8-9)19(28)11-3-2-4-14(16(11)18(12)27)34-25-22(31)20(29)21(30)23(35-25)24(32)33/h2-6,9,20-23,25,29-31H,7-8H2,1H3,(H,32,33)/t9-,20-,21-,22+,23?,25+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C25H22O10 |
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Average Mass | 482.4410 Da |
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Monoisotopic Mass | 482.12130 Da |
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IUPAC Name | (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-carboxylic acid |
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Traditional Name | (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-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | C[C@@H]1CC(=O)C2=C(C1)C=CC1=C2C(=O)C2=CC=CC(O[C@@H]3OC([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=C2C1=O |
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InChI Identifier | InChI=1S/C25H22O10/c1-9-7-10-5-6-12-17(15(10)13(26)8-9)19(28)11-3-2-4-14(16(11)18(12)27)34-25-22(31)20(29)21(30)23(35-25)24(32)33/h2-6,9,20-23,25,29-31H,7-8H2,1H3,(H,32,33)/t9-,20-,21-,22+,23?,25+/m0/s1 |
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InChI Key | MBJRJNRYIGHNEL-MYMYUCQMSA-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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NOESY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental) | hkang@konkuk.ac.kr | Not Available | Not Available | 2023-09-27 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 600 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 | 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 | 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
- Saccharolipid
- 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
- Short-chain hydroxy acid
- Hydroxy fatty acid
- Heterocyclic fatty acid
- Branched fatty acid
- Beta-hydroxy acid
- Fatty acyl
- Alpha-branched alpha,beta-unsaturated-ketone
- Benzenoid
- Pyran
- Oxane
- Monosaccharide
- Hydroxy acid
- Alpha,beta-unsaturated ketone
- Enone
- Acryloyl-group
- Secondary alcohol
- Ketone
- Oxacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Carboxylic acid
- 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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