Record Information |
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Version | 1.0 |
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Created at | 2021-06-19 17:47:45 UTC |
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Updated at | 2021-06-29 23:50:54 UTC |
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NP-MRD ID | NP0025757 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Milolide C |
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Provided By | JEOL Database |
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Description | Milolide C is found in Braiareum stechei and Briareum stechei. It was first documented in 2021 (PMID: 34352959). Based on a literature review a significant number of articles have been published on Milolide C (PMID: 34352825) (PMID: 34352714) (PMID: 34352915) (PMID: 34352818) (PMID: 34352797) (PMID: 34352712). |
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Structure | [H]O[C@]1([H])[C@@]2([H])[C@@]3(O[C@]3([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]2(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]2([H])O[C@]11[C@]([H])(C(=O)O[C@@]1([H])[C@@]([H])(Cl)C2=C([H])[H])C([H])([H])[H])C([H])([H])[H] InChI=1S/C24H31ClO9/c1-9-13-7-14(30-11(3)26)22(5)15(31-12(4)27)8-16-23(6,34-16)18(22)19(28)24(33-13)10(2)21(29)32-20(24)17(9)25/h10,13-20,28H,1,7-8H2,2-6H3/t10-,13-,14+,15-,16+,17-,18+,19+,20-,22-,23+,24+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C24H31ClO9 |
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Average Mass | 498.9500 Da |
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Monoisotopic Mass | 498.16566 Da |
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IUPAC Name | (1R,2R,3S,4S,6R,8S,9S,10R,12S,14S,15R,18R)-10-(acetyloxy)-14-chloro-2-hydroxy-4,9,18-trimethyl-13-methylidene-17-oxo-5,16,19-trioxapentacyclo[10.6.1.0^{1,15}.0^{3,9}.0^{4,6}]nonadecan-8-yl acetate |
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Traditional Name | (1R,2R,3S,4S,6R,8S,9S,10R,12S,14S,15R,18R)-10-(acetyloxy)-14-chloro-2-hydroxy-4,9,18-trimethyl-13-methylidene-17-oxo-5,16,19-trioxapentacyclo[10.6.1.0^{1,15}.0^{3,9}.0^{4,6}]nonadecan-8-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | [H]O[C@]1([H])[C@@]2([H])[C@@]3(O[C@]3([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]2(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]2([H])O[C@]11[C@]([H])(C(=O)O[C@@]1([H])[C@@]([H])(Cl)C2=C([H])[H])C([H])([H])[H])C([H])([H])[H] |
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InChI Identifier | InChI=1S/C24H31ClO9/c1-9-13-7-14(30-11(3)26)22(5)15(31-12(4)27)8-16-23(6,34-16)18(22)19(28)24(33-13)10(2)21(29)32-20(24)17(9)25/h10,13-20,28H,1,7-8H2,2-6H3/t10-,13-,14+,15-,16+,17-,18+,19+,20-,22-,23+,24+/m0/s1 |
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InChI Key | VMMRHHZYJGRXOJ-XWJMZCPYSA-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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1D NMR | 13C NMR Spectrum (1D, 500 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | 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 | |
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Chemical Taxonomy |
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Classification | Not classified |
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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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- Zhang J, Zhao WY, Wang C, Yi J, Yu ZL, Deng S, Zhang HL, Huo XK, Sun CP, Ma XC: Identification, semisynthesis, and anti-inflammatory evaluation of 2,3-seco-clavine-type ergot alkaloids from human intestinal fungus Aspergillus fumigatus CY018. Eur J Med Chem. 2021 Jul 29;224:113731. doi: 10.1016/j.ejmech.2021.113731. [PubMed:34352712 ]
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- Bartolo R, Arbez M, Vilar R, Szanto T, Lehtinen E, Trillot N, Rauch A, Casini A, Neerman-Arbez M: Novel missense mutations affecting the structure of the conserved fibrinogen Bbeta C-terminal domain cause congenital hypofibrinogenemia. Thromb Res. 2021 Oct;206:5-8. doi: 10.1016/j.thromres.2021.07.013. Epub 2021 Jul 27. [PubMed:34352655 ]
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