Record Information |
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Version | 2.0 |
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Created at | 2023-01-16 12:02:06 UTC |
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Updated at | 2024-09-03 04:15:48 UTC |
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NP-MRD ID | NP0331459 |
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Natural Product DOI | https://doi.org/10.57994/0410 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Millefolacton B1 |
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Description | Millefolacton B1 belongs to the class of organic compounds known as guaianolides and derivatives. These are diterpene lactones with a structure characterized by the presence of a gamma-lactone fused to a guaiane, forming 3,6,9-trimethyl-azuleno[4,5-b]furan-2-one or a derivative. Millefolacton B1 was first documented in 2023 (PMID: 36549383). Based on a literature review very few articles have been published on Millefolacton B1. |
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Structure | |
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Synonyms | Not Available |
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Chemical Formula | C20H27ClO7 |
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Average Mass | 414.8800 Da |
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Monoisotopic Mass | 414.14453 Da |
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IUPAC Name | Not Available |
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Traditional Name | Not Available |
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CAS Registry Number | Not Available |
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SMILES | Not Available |
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InChI Identifier | InChI=1S/C20H27ClO7/c1-6-8(2)16(22)26-10-7-18(4,24)20-13(12-11(10)9(3)17(23)27-12)19(5,25)14(21)15(20)28-20/h6,9-15,24-25H,7H2,1-5H3/b8-6-/t9-,10-,11+,12-,13-,14-,15-,18+,19-,20+/m0/s1 |
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InChI Key | PHOPWMIWGMOUQK-GJNQNUDXSA-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, 600 MHz, CD3OD, experimental) | lijun702@ms.xjb.ac.cn | Not Available | Not Available | 2024-05-11 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | lijun702@ms.xjb.ac.cn | Not Available | Not Available | 2024-05-11 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | lijun702@ms.xjb.ac.cn | Not Available | Not Available | 2024-05-11 | View Spectrum | NOESY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | lijun702@ms.xjb.ac.cn | Not Available | Not Available | 2024-05-11 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CD3OD, experimental) | lijun702@ms.xjb.ac.cn | Not Available | Not Available | 2024-05-11 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CD3OD, experimental) | lijun702@ms.xjb.ac.cn | Not Available | Not Available | 2024-05-11 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, CD3OD, experimental) | lijun702@ms.xjb.ac.cn | Not Available | Not Available | 2024-05-11 | View Spectrum |
| Predicted Spectra |
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| Not Available | 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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millefolium | | |
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Chemical Taxonomy |
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Description | This compound belongs to the class of organic compounds known as guaianolides and derivatives. These are diterpene lactones with a structure characterized by the presence of a gamma-lactone fused to a guaiane, forming 3,6,9-trimethyl-azuleno[4,5-b]furan-2-one or a derivative. |
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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 | Terpene lactones |
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Direct Parent | Guaianolides and derivatives |
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Alternative Parents | |
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Substituents | - Guaianolide-skeleton
- Farsesane sesquiterpenoid
- Sesquiterpenoid
- Fatty acid ester
- Fatty acyl
- Oxane
- Gamma butyrolactone
- Dicarboxylic acid or derivatives
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Tetrahydrofuran
- Tertiary alcohol
- Cyclic alcohol
- Lactone
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Ether
- Oxirane
- Dialkyl ether
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organochloride
- Organohalogen compound
- Alkyl halide
- Alkyl chloride
- 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 | Not Available |
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