Record Information |
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Version | 1.0 |
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Created at | 2024-02-29 00:01:58 UTC |
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Updated at | 2024-04-19 10:11:55 UTC |
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NP-MRD ID | NP0332589 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 1-hydroarmillaricin |
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Description | Not Available |
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Structure | [H][C@]12CC(C)(C)CC1=CC(CO)=C1[C@@H](C[C@]21C)OC(=O)C1=C(C)C(Cl)=C(OC)C=C1O InChI=1S/C24H29ClO5/c1-12-19(16(27)7-17(29-5)21(12)25)22(28)30-18-10-24(4)15-9-23(2,3)8-13(15)6-14(11-26)20(18)24/h6-7,15,18,26-27H,8-11H2,1-5H3/t15-,18+,24+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C24H29ClO5 |
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Average Mass | 432.9400 Da |
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Monoisotopic Mass | 432.17035 Da |
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IUPAC Name | (2R,7aS,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-1H,2H,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-2-yl 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate |
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Traditional Name | (2R,7aS,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-1H,2H,5H,7H,7aH-cyclobuta[e]inden-2-yl 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate |
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CAS Registry Number | Not Available |
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SMILES | [H][C@]12CC(C)(C)CC1=CC(CO)=C1[C@@H](C[C@]21C)OC(=O)C1=C(C)C(Cl)=C(OC)C=C1O |
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InChI Identifier | InChI=1S/C24H29ClO5/c1-12-19(16(27)7-17(29-5)21(12)25)22(28)30-18-10-24(4)15-9-23(2,3)8-13(15)6-14(11-26)20(18)24/h6-7,15,18,26-27H,8-11H2,1-5H3/t15-,18+,24+/m0/s1 |
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InChI Key | KMYUFDYJMJSFKN-PQNFPLSNSA-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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ROESY NMR | [1H, 1H] NMR Spectrum (2D, 700 MHz, C3D6O, experimental) | sebastian.pfuetze@helmholtz-hzi.de | Helmholtz-centre for infection research | Sebastian Pfütze | 2024-02-29 | View Spectrum | 1D NMR | [1H, ] NMR Spectrum (2D, 700 MHz, C3D6O, experimental) | sebastian.pfuetze@helmholtz-hzi.de | Helmholtz-centre for infection research | Sebastian Pfütze | 2024-02-29 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 700 MHz, C3D6O, experimental) | sebastian.pfuetze@helmholtz-hzi.de | Helmholtz-centre for infection research | Sebastian Pfütze | 2024-02-29 | View Spectrum | 1D NMR | [13C, ] NMR Spectrum (2D, 176 MHz, C3D6O, experimental) | sebastian.pfuetze@helmholtz-hzi.de | Helmholtz-centre for infection research | Sebastian Pfütze | 2024-02-29 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 700 MHz, C3D6O, experimental) | sebastian.pfuetze@helmholtz-hzi.de | Helmholtz-centre for infection research | Sebastian Pfütze | 2024-02-29 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 700 MHz, C3D6O, experimental) | sebastian.pfuetze@helmholtz-hzi.de | Helmholtz-centre for infection research | Sebastian Pfütze | 2024-02-29 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176.144799584 MHz, C3D6O, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700.4442 MHz, C3D6O, 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 | Not Available |
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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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