| Record Information |
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| Version | 2.0 |
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| Created at | 2024-06-23 13:45:31 UTC |
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| Updated at | 2025-02-11 15:48:53 UTC |
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| NP-MRD ID | NP0333471 |
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| Natural Product DOI | https://doi.org/10.57994/2924 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | atralabdan A |
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| Description | Atralabdan A belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review very few articles have been published on atralabdan A. |
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| Structure | [H][C@@]12C[C@@]([H])([C@@]3([H])O[C@]([H])(C[C@]4([H])C13CCCC4(C)C)C2=C)[C@](C)(O)C=C InChI=1S/C20H30O2/c1-6-19(5,21)14-10-13-12(2)15-11-16-18(3,4)8-7-9-20(13,16)17(14)22-15/h6,13-17,21H,1-2,7-11H2,3-5H3/t13-,14-,15?,16-,17+,19+,20?/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C20H30O2 |
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| Average Mass | 302.4580 Da |
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| Monoisotopic Mass | 302.22458 Da |
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| IUPAC Name | (2R)-2-[(1S,7S,9R,11R,12S)-6,6-dimethyl-14-methylidene-10-oxatetracyclo[7.4.1.0^{2,7}.0^{2,11}]tetradecan-12-yl]but-3-en-2-ol |
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| Traditional Name | (2R)-2-[(1S,7S,9R,11R,12S)-6,6-dimethyl-14-methylidene-10-oxatetracyclo[7.4.1.0^{2,7}.0^{2,11}]tetradecan-12-yl]but-3-en-2-ol |
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| CAS Registry Number | Not Available |
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| SMILES | [H][C@@]12C[C@@]([H])([C@@]3([H])O[C@]([H])(C[C@]4([H])C13CCCC4(C)C)C2=C)[C@](C)(O)C=C |
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| InChI Identifier | InChI=1S/C20H30O2/c1-6-19(5,21)14-10-13-12(2)15-11-16-18(3,4)8-7-9-20(13,16)17(14)22-15/h6,13-17,21H,1-2,7-11H2,3-5H3/t13-,14-,15?,16-,17+,19+,20?/m0/s1 |
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| InChI Key | UAMRYWUPKILLHN-WBLHASIASA-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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| COSY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental) | 517844691@qq.com | Huazhong University of Science and Technology | Lin | 2024-06-23 | View Spectrum | | NOESY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental) | 517844691@qq.com | Huazhong University of Science and Technology | Lin | 2024-06-23 | View Spectrum | | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental) | 517844691@qq.com | Huazhong University of Science and Technology | Lin | 2024-06-23 | View Spectrum | | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental) | 517844691@qq.com | Huazhong University of Science and Technology | Lin | 2024-06-23 | View Spectrum | | 1D_DEPT NMR | 13C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental) | 517844691@qq.com | Huazhong University of Science and Technology | Lin | 2024-06-23 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental) | 517844691@qq.com | Huazhong University of Science and Technology | Lin | 2024-06-23 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental) | 517844691@qq.com | Huazhong University of Science and Technology | Lin | 2024-06-23 | View Spectrum |
| | Predicted Spectra |
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| Not Available | | 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, C2D6OS, simulated) | 517844691@qq.com | Huazhong University of Science and Technology | Lin | 2024-06-23 | View Spectrum |
| | Species |
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| Species of Origin | |
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| Chemical Taxonomy |
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| Description | This compound belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. |
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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 | Sesquiterpenoids |
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| Direct Parent | Sesquiterpenoids |
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| Alternative Parents | |
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| Substituents | - Farsesane sesquiterpenoid
- Sesquiterpenoid
- Secoiridoid-skeleton
- Oxepane
- Oxane
- Tertiary alcohol
- Oxacycle
- Organoheterocyclic compound
- Ether
- Dialkyl ether
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- 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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