| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-06 09:02:43 UTC |
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| Updated at | 2022-09-06 09:02:43 UTC |
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| NP-MRD ID | NP0229118 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 26-(1,2-dihydroxyethyl)-4,11,24-trihydroxy-25-oxa-16-azahexacyclo[15.7.2.0¹,²⁶.0²,¹⁵.0⁵,¹⁴.0⁷,¹²]hexacosa-2,4,7,9,11,14,20-heptaen-18,22-diyne-6,13-dione |
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| Description | 26-(1,2-Dihydroxyethyl)-4,11,24-trihydroxy-25-oxa-16-azahexacyclo[15.7.2.0¹,²⁶.0²,¹⁵.0⁵,¹⁴.0⁷,¹²]Hexacosa-2,4,7(12),8,10,14,20-heptaen-18,22-diyne-6,13-dione belongs to the class of organic compounds known as 6-hydroxysteroids. These are steroids carrying a hydroxyl group at the 6-position of the steroid backbone. 26-(1,2-dihydroxyethyl)-4,11,24-trihydroxy-25-oxa-16-azahexacyclo[15.7.2.0¹,²⁶.0²,¹⁵.0⁵,¹⁴.0⁷,¹²]hexacosa-2,4,7,9,11,14,20-heptaen-18,22-diyne-6,13-dione is found in Micromonospora yangpuensis. Based on a literature review very few articles have been published on 26-(1,2-dihydroxyethyl)-4,11,24-trihydroxy-25-oxa-16-azahexacyclo[15.7.2.0¹,²⁶.0²,¹⁵.0⁵,¹⁴.0⁷,¹²]Hexacosa-2,4,7(12),8,10,14,20-heptaen-18,22-diyne-6,13-dione. |
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| Structure | OCC(O)C12OC11C(O)C#CC=CC#CC2NC2=C3C(=O)C4=C(O)C=CC=C4C(=O)C3=C(O)C=C12 InChI=1S/C26H17NO8/c28-11-18(32)26-16-8-3-1-2-4-9-17(31)25(26,35-26)13-10-15(30)20-21(22(13)27-16)24(34)19-12(23(20)33)6-5-7-14(19)29/h1-2,5-7,10,16-18,27-32H,11H2 |
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| Synonyms | Not Available |
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| Chemical Formula | C26H17NO8 |
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| Average Mass | 471.4210 Da |
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| Monoisotopic Mass | 471.09542 Da |
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| IUPAC Name | 26-(1,2-dihydroxyethyl)-4,11,24-trihydroxy-25-oxa-16-azahexacyclo[15.7.2.0^{1,26}.0^{2,15}.0^{5,14}.0^{7,12}]hexacosa-2,4,7,9,11,14,20-heptaen-18,22-diyne-6,13-dione |
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| Traditional Name | 26-(1,2-dihydroxyethyl)-4,11,24-trihydroxy-25-oxa-16-azahexacyclo[15.7.2.0^{1,26}.0^{2,15}.0^{5,14}.0^{7,12}]hexacosa-2,4,7,9,11,14,20-heptaen-18,22-diyne-6,13-dione |
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| CAS Registry Number | Not Available |
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| SMILES | OCC(O)C12OC11C(O)C#CC=CC#CC2NC2=C3C(=O)C4=C(O)C=CC=C4C(=O)C3=C(O)C=C12 |
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| InChI Identifier | InChI=1S/C26H17NO8/c28-11-18(32)26-16-8-3-1-2-4-9-17(31)25(26,35-26)13-10-15(30)20-21(22(13)27-16)24(34)19-12(23(20)33)6-5-7-14(19)29/h1-2,5-7,10,16-18,27-32H,11H2 |
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| InChI Key | BUWSAXYRPMZMDH-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 | |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as 6-hydroxysteroids. These are steroids carrying a hydroxyl group at the 6-position of the steroid backbone. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Steroids and steroid derivatives |
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| Sub Class | Hydroxysteroids |
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| Direct Parent | 6-hydroxysteroids |
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| Alternative Parents | |
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| Substituents | - 6-hydroxysteroid
- Anthraquinone
- 9,10-anthraquinone
- Anthracene
- Tetrahydroquinoline
- Aryl ketone
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Aralkylamine
- Secondary aliphatic/aromatic amine
- Benzenoid
- Vinylogous amide
- Vinylogous acid
- 1,3-aminoalcohol
- Secondary alcohol
- Ketone
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Secondary amine
- Polyol
- Ether
- Oxirane
- Dialkyl ether
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Organonitrogen compound
- Amine
- 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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