Record Information |
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Version | 2.0 |
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Created at | 2024-07-10 10:40:33 UTC |
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Updated at | 2024-11-01 00:06:53 UTC |
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NP-MRD ID | NP0333591 |
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Natural Product DOI | https://doi.org/10.57994/3066 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Undobolin H |
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Description | Undobolin H belongs to the class of organic compounds known as ophiobolane sesterterpenoids. These are sesterterpnoids with a structure based on the ophiobolane backbone. Ophiobolane is a tricyclic compound consisting of two cyclopentane rings joined by a cyclooctane ring, and carries a methyl group at the 1-, 4-, and 8-position, as well as a 6-methylheptane group at the 12-position. Based on a literature review very few articles have been published on Undobolin H. |
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Structure | [H][C@@]1(CC[C@]2(C)C[C@]3([H])C(C)=CC(=O)[C@@]3([H])[C@H](CO)CC[C@@]12[H])[C@@H](C)\C=C/C=C(C)C InChI=1S/C25H38O2/c1-16(2)7-6-8-17(3)20-11-12-25(5)14-21-18(4)13-23(27)24(21)19(15-26)9-10-22(20)25/h6-8,13,17,19-22,24,26H,9-12,14-15H2,1-5H3/b8-6-/t17-,19-,20+,21+,22-,24-,25+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C25H38O2 |
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Average Mass | 370.5770 Da |
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Monoisotopic Mass | 370.28718 Da |
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IUPAC Name | (1R,3S,7R,8R,11S,12R)-8-(hydroxymethyl)-1,4-dimethyl-12-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]tricyclo[9.3.0.0^{3,7}]tetradec-4-en-6-one |
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Traditional Name | (1R,3S,7R,8R,11S,12R)-8-(hydroxymethyl)-1,4-dimethyl-12-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]tricyclo[9.3.0.0^{3,7}]tetradec-4-en-6-one |
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CAS Registry Number | Not Available |
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SMILES | [H][C@@]1(CC[C@]2(C)C[C@]3([H])C(C)=CC(=O)[C@@]3([H])[C@H](CO)CC[C@@]12[H])[C@@H](C)\C=C/C=C(C)C |
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InChI Identifier | InChI=1S/C25H38O2/c1-16(2)7-6-8-17(3)20-11-12-25(5)14-21-18(4)13-23(27)24(21)19(15-26)9-10-22(20)25/h6-8,13,17,19-22,24,26H,9-12,14-15H2,1-5H3/b8-6-/t17-,19-,20+,21+,22-,24-,25+/m0/s1 |
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InChI Key | QFZXFFJFSRMNIQ-MYHGXQJGSA-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, 600 MHz, CDCl3, experimental) | 1210751893@qq.com | Huazhong University if Science and technology | Yuyi Zheng | 2024-07-10 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental) | 1210751893@qq.com | Huazhong University if Science and technology | Yuyi Zheng | 2024-07-10 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental) | 1210751893@qq.com | Huazhong University if Science and technology | Yuyi Zheng | 2024-07-10 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental) | 1210751893@qq.com | Huazhong University if Science and technology | Yuyi Zheng | 2024-07-10 | View Spectrum | 1D_DEPT NMR | 13C NMR Spectrum (1D, 151 MHz, CDCl3, experimental) | 1210751893@qq.com | Huazhong University if Science and technology | Yuyi Zheng | 2024-07-10 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, CDCl3, experimental) | 1210751893@qq.com | Huazhong University if Science and technology | Yuyi Zheng | 2024-07-10 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CDCl3, experimental) | 1210751893@qq.com | Huazhong University if Science and technology | Yuyi Zheng | 2024-07-10 | 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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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 1H NMR Spectrum (1D, 600.203706235, CDCl3, simulated) | 1210751893@qq.com | Huazhong University if Science and technology | Yuyi Zheng | 2024-07-10 | View Spectrum |
| Species |
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Species of Origin | Species Name | Source | Reference |
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undulatus | | |
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Chemical Taxonomy |
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Description | This compound belongs to the class of organic compounds known as ophiobolane sesterterpenoids. These are sesterterpnoids with a structure based on the ophiobolane backbone. Ophiobolane is a tricyclic compound consisting of two cyclopentane rings joined by a cyclooctane ring, and carries a methyl group at the 1-, 4-, and 8-position, as well as a 6-methylheptane group at the 12-position. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Sesterterpenoids |
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Direct Parent | Ophiobolane sesterterpenoids |
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Alternative Parents | |
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Substituents | - Ophiobolane sesterterpenoid
- Long chain fatty alcohol
- Fatty alcohol
- Fatty acyl
- Alpha,beta-unsaturated ketone
- Enone
- Acryloyl-group
- 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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