Record Information |
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Version | 1.0 |
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Created at | 2021-01-06 02:10:13 UTC |
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Updated at | 2021-07-15 17:25:33 UTC |
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NP-MRD ID | NP0017460 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Fusarithioamide B |
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Provided By | NPAtlas![NPAtlas Logo](/attributions/npatlas_logo_square_small.png) |
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Description | Fusarithioamide B is found in Fusarium and Fusarium chlamydosporum. It was first documented in 2018 (PMID: 29317147). Based on a literature review very few articles have been published on 2-[8-(aminomethyl)-2,5,12-trihydroxy-3,6-dimethyl-10-(2-sulfanylethyl)-6,7,8,10-tetrahydro-3H-9,1,4,7,11-benzoxatetrazacyclotetradecin-6-yl]acetic acid. |
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Structure | [H]OC(=O)C([H])([H])[C@@]1(N([H])[C@]([H])(O[C@]([H])(N([H])C(=O)C2=C([H])C([H])=C([H])C([H])=C2N([H])C(=O)[C@]([H])(N([H])C1=O)C([H])([H])[H])C([H])([H])C([H])([H])S[H])C([H])([H])N([H])[H])C([H])([H])[H] InChI=1S/C20H29N5O6S/c1-11-17(28)23-13-6-4-3-5-12(13)18(29)24-14(7-8-32)31-15(10-21)25-20(2,9-16(26)27)19(30)22-11/h3-6,11,14-15,25,32H,7-10,21H2,1-2H3,(H,22,30)(H,23,28)(H,24,29)(H,26,27)/t11-,14+,15-,20+/m1/s1 |
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Synonyms | Value | Source |
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2-[8-(Aminomethyl)-2,5,12-trihydroxy-3,6-dimethyl-10-(2-sulfanylethyl)-6,7,8,10-tetrahydro-3H-9,1,4,7,11-benzoxatetrazacyclotetradecin-6-yl]acetate | Generator | 2-[8-(Aminomethyl)-2,5,12-trihydroxy-3,6-dimethyl-10-(2-sulphanylethyl)-6,7,8,10-tetrahydro-3H-9,1,4,7,11-benzoxatetrazacyclotetradecin-6-yl]acetate | Generator | 2-[8-(Aminomethyl)-2,5,12-trihydroxy-3,6-dimethyl-10-(2-sulphanylethyl)-6,7,8,10-tetrahydro-3H-9,1,4,7,11-benzoxatetrazacyclotetradecin-6-yl]acetic acid | Generator |
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Chemical Formula | C20H29N5O6S |
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Average Mass | 467.5400 Da |
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Monoisotopic Mass | 467.18385 Da |
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IUPAC Name | 2-[(3R,6S,8R,10S)-8-(aminomethyl)-3,6-dimethyl-2,5,12-trioxo-10-(2-sulfanylethyl)-2,3,4,5,6,7,8,10,11,12-decahydro-1H-9,1,4,7,11-benzoxatetrazacyclotetradecin-6-yl]acetic acid |
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Traditional Name | [(3R,6S,8R,10S)-8-(aminomethyl)-3,6-dimethyl-2,5,12-trioxo-10-(2-sulfanylethyl)-3,4,7,8,10,11-hexahydro-1H-9,1,4,7,11-benzoxatetrazacyclotetradecin-6-yl]acetic acid |
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CAS Registry Number | Not Available |
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SMILES | CC1NC(=O)C(C)(CC(O)=O)NC(CN)OC(CCS)NC(=O)C2=CC=CC=C2NC1=O |
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InChI Identifier | InChI=1S/C20H29N5O6S/c1-11-17(28)23-13-6-4-3-5-12(13)18(29)24-14(7-8-32)31-15(10-21)25-20(2,9-16(26)27)19(30)22-11/h3-6,11,14-15,25,32H,7-10,21H2,1-2H3,(H,22,30)(H,23,28)(H,24,29)(H,26,27) |
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InChI Key | CPHWRZKPEJAGRH-UHFFFAOYSA-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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