Record Information |
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Version | 1.0 |
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Created at | 2021-11-12 23:44:17 UTC |
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Updated at | 2021-11-26 17:44:40 UTC |
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NP-MRD ID | NP0044034 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 7-O-(alpha-glucosyl)-cineromycin B |
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Description | 7-O-(alpha-glucosyl)-cineromycin B belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. It was first documented in 1999 (PMID: 10513843). Based on a literature review very few articles have been published on 7-O-(alpha-glucosyl)-cineromycin B. |
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Structure | C[C@H]1CC\C=C(C)\[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)\C=C\[C@@](C)(O)\C=C\C(=O)O[C@@H]1C InChI=1S/C23H36O9/c1-13-6-5-7-14(2)16(8-10-23(4,29)11-9-18(25)30-15(13)3)31-22-21(28)20(27)19(26)17(12-24)32-22/h7-11,13,15-17,19-22,24,26-29H,5-6,12H2,1-4H3/b10-8+,11-9+,14-7+/t13-,15+,16-,17+,19+,20-,21+,22-,23+/m0/s1 |
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Synonyms | Value | Source |
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7-O-(a-Glucosyl)-cineromycin b | Generator | 7-O-(Α-glucosyl)-cineromycin b | Generator |
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Chemical Formula | C23H36O9 |
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Average Mass | 456.5320 Da |
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Monoisotopic Mass | 456.23593 Da |
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IUPAC Name | (3E,5R,6E,8S,9E,13S,14R)-5-hydroxy-5,9,13,14-tetramethyl-8-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-oxacyclotetradeca-3,6,9-trien-2-one |
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Traditional Name | (3E,5R,6E,8S,9E,13S,14R)-5-hydroxy-5,9,13,14-tetramethyl-8-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-oxacyclotetradeca-3,6,9-trien-2-one |
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CAS Registry Number | Not Available |
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SMILES | C[C@H]1CC\C=C(C)\[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)\C=C\[C@@](C)(O)\C=C\C(=O)O[C@@H]1C |
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InChI Identifier | InChI=1S/C23H36O9/c1-13-6-5-7-14(2)16(8-10-23(4,29)11-9-18(25)30-15(13)3)31-22-21(28)20(27)19(26)17(12-24)32-22/h7-11,13,15-17,19-22,24,26-29H,5-6,12H2,1-4H3/b10-8+,11-9+,14-7+/t13-,15+,16-,17+,19+,20-,21+,22-,23+/m0/s1 |
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InChI Key | HFUKSHWNUBWWHB-UGERLSFTSA-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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1D NMR | 13C NMR Spectrum (1D, 50 MHz, Acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 150 MHz, Acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 250 MHz, Acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 175 MHz, Acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, Acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, Acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 225 MHz, Acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, Acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 125 MHz, Acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 25 MHz, Acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, Acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, Acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, Acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, Acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, Acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, Acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, Acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, Acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, Acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, Acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | 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 | Streptomyces sp. Go 40/10 |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Macrolides and analogues |
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Sub Class | Not Available |
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Direct Parent | Macrolides and analogues |
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Alternative Parents | |
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Substituents | - Macrolide
- Hexose monosaccharide
- Glycosyl compound
- O-glycosyl compound
- Monosaccharide
- Oxane
- Alpha,beta-unsaturated carboxylic ester
- Tertiary alcohol
- Enoate ester
- Secondary alcohol
- Carboxylic acid ester
- Lactone
- Carboxylic acid derivative
- Polyol
- Acetal
- Monocarboxylic acid or derivatives
- Oxacycle
- Organoheterocyclic compound
- Organic oxide
- Organic oxygen compound
- Primary alcohol
- Hydrocarbon derivative
- Carbonyl group
- Alcohol
- Organooxygen compound
- 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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