| Record Information |
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| Version | 2.0 |
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| Created at | 2024-06-20 18:07:43 UTC |
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| Updated at | 2024-11-01 00:17:33 UTC |
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| NP-MRD ID | NP0333448 |
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| Natural Product DOI | https://doi.org/10.57994/2890 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Desmondiin M |
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| Description | Desmondiin M belongs to the class of organic compounds known as vitamin d and derivatives. Vitamin D and derivatives are compounds containing a secosteroid backbone, usually secoergostane or secocholestane. Based on a literature review very few articles have been published on Desmondiin M. |
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| Structure | [H][C@@]12CC(=O)C3=C(C(=O)C[C@@]4(C)[C@@H](CC[C@]34C)[C@@H](C)CCCC(C)=O)[C@@]1(C)CC[C@H](O)C2(C)C InChI=1S/C29H44O4/c1-17(9-8-10-18(2)30)19-11-14-28(6)25-20(31)15-22-26(3,4)23(33)12-13-27(22,5)24(25)21(32)16-29(19,28)7/h17,19,22-23,33H,8-16H2,1-7H3/t17-,19-,22-,23-,27-,28+,29-/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C29H44O4 |
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| Average Mass | 456.6670 Da |
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| Monoisotopic Mass | 456.32396 Da |
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| IUPAC Name | (1S,3aS,5aR,7S,9aS,11aS)-7-hydroxy-3a,6,6,9a,11a-pentamethyl-1-[(2S)-6-oxoheptan-2-yl]-1H,2H,3H,3aH,4H,5H,5aH,6H,7H,8H,9H,9aH,10H,11H,11aH-cyclopenta[a]phenanthrene-4,10-dione |
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| Traditional Name | (1S,3aS,5aR,7S,9aS,11aS)-7-hydroxy-3a,6,6,9a,11a-pentamethyl-1-[(2S)-6-oxoheptan-2-yl]-1H,2H,3H,5H,5aH,7H,8H,9H,11H-cyclopenta[a]phenanthrene-4,10-dione |
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| CAS Registry Number | Not Available |
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| SMILES | [H][C@@]12CC(=O)C3=C(C(=O)C[C@@]4(C)[C@@H](CC[C@]34C)[C@@H](C)CCCC(C)=O)[C@@]1(C)CC[C@H](O)C2(C)C |
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| InChI Identifier | InChI=1S/C29H44O4/c1-17(9-8-10-18(2)30)19-11-14-28(6)25-20(31)15-22-26(3,4)23(33)12-13-27(22,5)24(25)21(32)16-29(19,28)7/h17,19,22-23,33H,8-16H2,1-7H3/t17-,19-,22-,23-,27-,28+,29-/m0/s1 |
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| InChI Key | YSEUJPGWRXPFLR-KCBDQBBZSA-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, 500 MHz, CDCl3, experimental) | hohmann.judit@szte.hu | University of Szeged | Judit Hohmann | 2024-06-20 | View Spectrum | | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental) | hohmann.judit@szte.hu | University of Szeged | Judit Hohmann | 2024-06-20 | View Spectrum | | COSY NMR | [1H, 1H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental) | hohmann.judit@szte.hu | University of Szeged | Judit Hohmann | 2024-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, CDCl3, experimental) | hohmann.judit@szte.hu | University of Szeged | Judit Hohmann | 2024-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, CDCl3, experimental) | hohmann.judit@szte.hu | University of Szeged | Judit Hohmann | 2024-06-20 | View Spectrum | | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental) | hohmann.judit@szte.hu | University of Szeged | Judit Hohmann | 2024-06-20 | 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 | | Species Name | Source | Reference |
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| Centrapalus pauciflorus | | |
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| Chemical Taxonomy |
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| Description | This compound belongs to the class of organic compounds known as vitamin d and derivatives. These are compounds containing a secosteroid backbone, usually secoergostane or secocholestane. |
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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 | Vitamin D and derivatives |
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| Direct Parent | Vitamin D and derivatives |
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| Alternative Parents | |
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| Substituents | - Triterpenoid
- 25-oxosteroid
- 7-oxosteroid
- 3-beta-hydroxysteroid
- Oxosteroid
- 11-oxosteroid
- Hydroxysteroid
- 3-hydroxysteroid
- Cyclohexenone
- Alpha-branched alpha,beta-unsaturated-ketone
- Alpha,beta-unsaturated ketone
- Enone
- Cyclic alcohol
- Acryloyl-group
- Secondary alcohol
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- Aliphatic homopolycyclic compound
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| Molecular Framework | Aliphatic homopolycyclic 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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