| Record Information |
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| Version | 2.0 |
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| Created at | 2024-06-20 17:39:46 UTC |
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| Updated at | 2024-11-01 00:17:29 UTC |
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| NP-MRD ID | NP0333444 |
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| Natural Product DOI | https://doi.org/10.57994/2886 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Desmondiin I |
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| Description | Desmondiin I 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 I. |
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| Structure | [H][C@@]12C[C@@H](O)C3=C(C(=O)C[C@@]4(C)[C@@H](CC[C@]34C)[C@H](C)CCC=C(C)C)[C@@]1(C)CC[C@H](O)C2(C)C InChI=1S/C30H48O3/c1-18(2)10-9-11-19(3)20-12-15-29(7)26-21(31)16-23-27(4,5)24(33)13-14-28(23,6)25(26)22(32)17-30(20,29)8/h10,19-21,23-24,31,33H,9,11-17H2,1-8H3/t19-,20+,21-,23+,24+,28+,29-,30+/m1/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C30H48O3 |
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| Average Mass | 456.7110 Da |
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| Monoisotopic Mass | 456.36035 Da |
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| IUPAC Name | (1S,3aS,4R,5aR,7S,9aS,11aS)-4,7-dihydroxy-3a,6,6,9a,11a-pentamethyl-1-[(2R)-6-methylhept-5-en-2-yl]-1H,2H,3H,3aH,4H,5H,5aH,6H,7H,8H,9H,9aH,10H,11H,11aH-cyclopenta[a]phenanthren-10-one |
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| Traditional Name | (1S,3aS,4R,5aR,7S,9aS,11aS)-4,7-dihydroxy-3a,6,6,9a,11a-pentamethyl-1-[(2R)-6-methylhept-5-en-2-yl]-1H,2H,3H,4H,5H,5aH,7H,8H,9H,11H-cyclopenta[a]phenanthren-10-one |
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| CAS Registry Number | Not Available |
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| SMILES | [H][C@@]12C[C@@H](O)C3=C(C(=O)C[C@@]4(C)[C@@H](CC[C@]34C)[C@H](C)CCC=C(C)C)[C@@]1(C)CC[C@H](O)C2(C)C |
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| InChI Identifier | InChI=1S/C30H48O3/c1-18(2)10-9-11-19(3)20-12-15-29(7)26-21(31)16-23-27(4,5)24(33)13-14-28(23,6)25(26)22(32)17-30(20,29)8/h10,19-21,23-24,31,33H,9,11-17H2,1-8H3/t19-,20+,21-,23+,24+,28+,29-,30+/m1/s1 |
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| InChI Key | LMWOKDPRSOTNNS-DFEJGNFESA-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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| 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 | | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, CDCl3, experimental) | hohmann.judit@szte.hu | University of Szeged | Judit Hohmann | 2024-06-20 | View Spectrum | | 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 | | 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 | | 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 |
| | 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 | 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. |
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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
- 7-hydroxysteroid
- 7-alpha-hydroxysteroid
- 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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