| Record Information |
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| Version | 2.0 |
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| Created at | 2024-06-20 17:33:30 UTC |
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| Updated at | 2024-11-01 00:17:28 UTC |
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| NP-MRD ID | NP0333443 |
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| Natural Product DOI | https://doi.org/10.57994/2885 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Desmondiin H |
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| Description | Desmondiin H belongs to the class of organic compounds known as dihydroxy bile acids, alcohols and derivatives. Dihydroxy bile acids, alcohols and derivatives are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid groups. Based on a literature review very few articles have been published on Desmondiin H. |
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| Structure | [H][C@@]12CC(=O)C3=C([C@@H](O)C[C@@]4(C)[C@@H](CC[C@]34C)[C@@H](C)CC\C=C(/C)C=O)[C@@]1(C)CC[C@H](O)C2(C)C InChI=1S/C30H46O4/c1-18(17-31)9-8-10-19(2)20-11-14-29(6)26-21(32)15-23-27(3,4)24(34)12-13-28(23,5)25(26)22(33)16-30(20,29)7/h9,17,19-20,22-24,33-34H,8,10-16H2,1-7H3/b18-9+/t19-,20-,22-,23-,24-,28-,29+,30-/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C30H46O4 |
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| Average Mass | 470.6940 Da |
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| Monoisotopic Mass | 470.33961 Da |
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| IUPAC Name | (2E,6S)-6-[(1S,3aS,5aR,7S,9aS,10S,11aS)-7,10-dihydroxy-3a,6,6,9a,11a-pentamethyl-4-oxo-1H,2H,3H,3aH,4H,5H,5aH,6H,7H,8H,9H,9aH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-methylhept-2-enal |
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| Traditional Name | (2E,6S)-6-[(1S,3aS,5aR,7S,9aS,10S,11aS)-7,10-dihydroxy-3a,6,6,9a,11a-pentamethyl-4-oxo-1H,2H,3H,5H,5aH,7H,8H,9H,10H,11H-cyclopenta[a]phenanthren-1-yl]-2-methylhept-2-enal |
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| CAS Registry Number | Not Available |
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| SMILES | [H][C@@]12CC(=O)C3=C([C@@H](O)C[C@@]4(C)[C@@H](CC[C@]34C)[C@@H](C)CC\C=C(/C)C=O)[C@@]1(C)CC[C@H](O)C2(C)C |
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| InChI Identifier | InChI=1S/C30H46O4/c1-18(17-31)9-8-10-19(2)20-11-14-29(6)26-21(32)15-23-27(3,4)24(34)12-13-28(23,5)25(26)22(33)16-30(20,29)7/h9,17,19-20,22-24,33-34H,8,10-16H2,1-7H3/b18-9+/t19-,20-,22-,23-,24-,28-,29+,30-/m0/s1 |
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| InChI Key | VQGRARXMDOEPFR-CHIYVGQTSA-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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| 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 | | 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 | | 1D NMR | 13C NMR Spectrum (1D, 126 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 dihydroxy bile acids, alcohols and derivatives. These are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid groups. |
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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 | Bile acids, alcohols and derivatives |
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| Direct Parent | Dihydroxy bile acids, alcohols and derivatives |
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| Alternative Parents | |
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| Substituents | - Triterpenoid
- 27-oxosteroid
- 26-oxosteroid
- Dihydroxy bile acid, alcohol, or derivatives
- 7-oxosteroid
- 3-beta-hydroxysteroid
- 11-hydroxysteroid
- 11-beta-hydroxysteroid
- Oxosteroid
- Hydroxysteroid
- 3-hydroxysteroid
- Cyclohexenone
- Alpha-branched alpha,beta-unsaturated-ketone
- Alpha,beta-unsaturated ketone
- Enone
- Enal
- Cyclic alcohol
- Alpha,beta-unsaturated aldehyde
- Acryloyl-group
- Secondary alcohol
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aldehyde
- 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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