Record Information |
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Version | 1.0 |
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Created at | 2022-04-28 15:11:25 UTC |
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Updated at | 2022-04-28 15:11:26 UTC |
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NP-MRD ID | NP0069874 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Exumolide B |
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Description | Exumolide B is found in Dolabella auricularia. Based on a literature review very few articles have been published on (3S,6S,12R,15R,18S,21S)-12,15-dibenzyl-3,18-bis[(2R)-butan-2-yl]-14,17,20-trihydroxy-4-oxa-1,10,13,16,19-pentaazatricyclo[19.3.0.0⁶,¹⁰]Tetracosa-13,16,19-triene-2,5,11-trione. |
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Structure | CC[C@@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](OC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@@H](CC2=CC=CC=C2)NC1=O)[C@H](C)CC InChI=1S/C40H53N5O7/c1-5-25(3)33-37(48)41-29(23-27-15-9-7-10-16-27)35(46)42-30(24-28-17-11-8-12-18-28)38(49)45-22-14-20-32(45)40(51)52-34(26(4)6-2)39(50)44-21-13-19-31(44)36(47)43-33/h7-12,15-18,25-26,29-34H,5-6,13-14,19-24H2,1-4H3,(H,41,48)(H,42,46)(H,43,47)/t25-,26-,29-,30-,31+,32+,33+,34+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C40H53N5O7 |
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Average Mass | 715.8920 Da |
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Monoisotopic Mass | 715.39450 Da |
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IUPAC Name | (3S,6S,12R,15R,18S,21S)-12,15-dibenzyl-3,18-bis[(2R)-butan-2-yl]-4-oxa-1,10,13,16,19-pentaazatricyclo[19.3.0.0^{6,10}]tetracosane-2,5,11,14,17,20-hexone |
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Traditional Name | (3S,6S,12R,15R,18S,21S)-12,15-dibenzyl-3,18-bis[(2R)-butan-2-yl]-4-oxa-1,10,13,16,19-pentaazatricyclo[19.3.0.0^{6,10}]tetracosane-2,5,11,14,17,20-hexone |
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CAS Registry Number | Not Available |
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SMILES | CC[C@@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](OC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@@H](CC2=CC=CC=C2)NC1=O)[C@H](C)CC |
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InChI Identifier | InChI=1S/C40H53N5O7/c1-5-25(3)33-37(48)41-29(23-27-15-9-7-10-16-27)35(46)42-30(24-28-17-11-8-12-18-28)38(49)45-22-14-20-32(45)40(51)52-34(26(4)6-2)39(50)44-21-13-19-31(44)36(47)43-33/h7-12,15-18,25-26,29-34H,5-6,13-14,19-24H2,1-4H3,(H,41,48)(H,42,46)(H,43,47)/t25-,26-,29-,30-,31+,32+,33+,34+/m1/s1 |
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InChI Key | DOMOYDOLZYRQTG-SXCHDTLHSA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 25 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| 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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