Record Information |
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Version | 1.0 |
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Created at | 2024-05-01 17:44:43 UTC |
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Updated at | 2024-05-03 00:10:37 UTC |
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NP-MRD ID | NP0332876 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 4-methoxymelleolide H |
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Description | Not Available |
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Structure | [H][C@@]12CC(C)(C)[C@H](O)[C@]1([H])[C@@]1(C)C[C@@H](OC(=O)C3=C(C)C=C(OC)C=C3O)[C@@]1(OC)C(C=O)=C2 InChI=1S/C25H32O7/c1-13-7-16(30-5)9-17(27)19(13)22(29)32-18-11-24(4)20-14(10-23(2,3)21(20)28)8-15(12-26)25(18,24)31-6/h7-9,12,14,18,20-21,27-28H,10-11H2,1-6H3/t14-,18-,20-,21-,24-,25+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C25H32O7 |
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Average Mass | 444.5240 Da |
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Monoisotopic Mass | 444.21480 Da |
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IUPAC Name | (2R,2aS,4aS,7R,7aS,7bR)-3-formyl-7-hydroxy-2a-methoxy-6,6,7b-trimethyl-1H,2H,2aH,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-2-yl 2-hydroxy-4-methoxy-6-methylbenzoate |
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Traditional Name | (2R,2aS,4aS,7R,7aS,7bR)-3-formyl-7-hydroxy-2a-methoxy-6,6,7b-trimethyl-1H,2H,4aH,5H,7H,7aH-cyclobuta[e]inden-2-yl 2-hydroxy-4-methoxy-6-methylbenzoate |
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CAS Registry Number | Not Available |
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SMILES | [H][C@@]12CC(C)(C)[C@H](O)[C@]1([H])[C@@]1(C)C[C@@H](OC(=O)C3=C(C)C=C(OC)C=C3O)[C@@]1(OC)C(C=O)=C2 |
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InChI Identifier | InChI=1S/C25H32O7/c1-13-7-16(30-5)9-17(27)19(13)22(29)32-18-11-24(4)20-14(10-23(2,3)21(20)28)8-15(12-26)25(18,24)31-6/h7-9,12,14,18,20-21,27-28H,10-11H2,1-6H3/t14-,18-,20-,21-,24-,25+/m1/s1 |
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InChI Key | XGAKNLAZURINGV-WPXPNTBESA-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, 500 MHz, C3D6O, experimental) | sebastian.pfuetze@helmholtz-hzi.de | Helmholtz-centre for infection research | Sebastian Pfütze | 2024-05-01 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 500 MHz, C3D6O, experimental) | sebastian.pfuetze@helmholtz-hzi.de | Helmholtz-centre for infection research | Sebastian Pfütze | 2024-05-01 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 500 MHz, C3D6O, experimental) | sebastian.pfuetze@helmholtz-hzi.de | Helmholtz-centre for infection research | Sebastian Pfütze | 2024-05-01 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 500 MHz, C3D6O, experimental) | sebastian.pfuetze@helmholtz-hzi.de | Helmholtz-centre for infection research | Sebastian Pfütze | 2024-05-01 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, C3D6O, experimental) | sebastian.pfuetze@helmholtz-hzi.de | Helmholtz-centre for infection research | Sebastian Pfütze | 2024-05-01 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, C3D6O, experimental) | sebastian.pfuetze@helmholtz-hzi.de | Helmholtz-centre for infection research | Sebastian Pfütze | 2024-05-01 | View Spectrum |
| Predicted Spectra |
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| Not Available | Chemical Shift Submissions |
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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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