| Record Information |
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| Version | 2.0 |
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| Created at | 2022-06-29 22:11:04 UTC |
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| Updated at | 2022-06-29 22:11:04 UTC |
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| NP-MRD ID | NP0141101 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Walsuralactam A |
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| Description | Walsuralactam A belongs to the class of organic compounds known as oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton. Based on a literature review very few articles have been published on Walsuralactam A. |
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| Structure | C[C@@]12CC[C@@H]3[C@@]4(C)C=CC(=O)C(C)(C)C4=C(O)C(=O)[C@@]3(C)[C@]11O[C@@H]1C[C@H]2C1=CCNC1=O InChI=1S/C26H31NO5/c1-22(2)16(28)7-9-23(3)15-6-10-24(4)14(13-8-11-27-21(13)31)12-17-26(24,32-17)25(15,5)20(30)18(29)19(22)23/h7-9,14-15,17,29H,6,10-12H2,1-5H3,(H,27,31)/t14-,15+,17+,23+,24-,25-,26+/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C26H31NO5 |
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| Average Mass | 437.5360 Da |
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| Monoisotopic Mass | 437.22022 Da |
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| IUPAC Name | Not Available |
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| Traditional Name | Not Available |
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| CAS Registry Number | Not Available |
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| SMILES | C[C@@]12CC[C@@H]3[C@@]4(C)C=CC(=O)C(C)(C)C4=C(O)C(=O)[C@@]3(C)[C@]11O[C@@H]1C[C@H]2C1=CCNC1=O |
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| InChI Identifier | InChI=1S/C26H31NO5/c1-22(2)16(28)7-9-23(3)15-6-10-24(4)14(13-8-11-27-21(13)31)12-17-26(24,32-17)25(15,5)20(30)18(29)19(22)23/h7-9,14-15,17,29H,6,10-12H2,1-5H3,(H,27,31)/t14-,15+,17+,23+,24-,25-,26+/m0/s1 |
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| InChI Key | YEYOJXZXQUDNJO-OTCYVHTESA-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 | Not Available |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton. |
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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 | Oxosteroids |
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| Direct Parent | Oxosteroids |
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| Alternative Parents | |
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| Substituents | - 3-oxo-delta-1-steroid
- Oxosteroid
- 7-oxosteroid
- Delta-1-steroid
- Naphthopyran
- Naphthalene
- Cyclohexenone
- Oxane
- Pyran
- Cyclic carboximidic acid
- Ketone
- Cyclic ketone
- Dialkyl ether
- Enol
- Oxirane
- Ether
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Organic oxide
- Hydrocarbon derivative
- Organonitrogen compound
- Organooxygen compound
- Organic nitrogen compound
- Carbonyl group
- Organic oxygen compound
- Organopnictogen compound
- 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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