| Record Information |
|---|
| Version | 2.0 |
|---|
| Created at | 2021-01-06 04:30:27 UTC |
|---|
| Updated at | 2021-07-15 17:29:33 UTC |
|---|
| NP-MRD ID | NP0018927 |
|---|
| Secondary Accession Numbers | None |
|---|
| Natural Product Identification |
|---|
| Common Name | Decarbamoylgonyautoxin-1 |
|---|
| Provided By | NPAtlas |
|---|
| Description | Decarbamoylgonyautoxin-1 is found in Scytonema. Based on a literature review very few articles have been published on [(4R,9R,10aS,10bS)-5,10,10-trihydroxy-4-(hydroxymethyl)-2,6-diimino-decahydropyrrolo[1,2-c]purin-9-yl]oxidanesulfonic acid. |
|---|
| Structure | [H]ON1C(=N[H])N2C([H])([H])[C@@]([H])(O[S](=O)(=O)O[H])C(O[H])(O[H])[C@@]22N([H])C(=N[C@@]2([H])[C@]1([H])C([H])([H])O[H])N([H])[H] InChI=1S/C9H16N6O8S/c10-6-12-5-3(2-16)15(19)7(11)14-1-4(23-24(20,21)22)9(17,18)8(5,14)13-6/h3-5,11,16-19H,1-2H2,(H3,10,12,13)(H,20,21,22)/b11-7+/t3-,4+,5-,8-/m0/s1 |
|---|
| Synonyms | | Value | Source |
|---|
| [(4R,9R,10AS,10BS)-5,10,10-trihydroxy-4-(hydroxymethyl)-2,6-diimino-decahydropyrrolo[1,2-c]purin-9-yl]oxidanesulfonate | Generator | | [(4R,9R,10AS,10BS)-5,10,10-trihydroxy-4-(hydroxymethyl)-2,6-diimino-decahydropyrrolo[1,2-c]purin-9-yl]oxidanesulphonate | Generator | | [(4R,9R,10AS,10BS)-5,10,10-trihydroxy-4-(hydroxymethyl)-2,6-diimino-decahydropyrrolo[1,2-c]purin-9-yl]oxidanesulphonic acid | Generator |
|
|---|
| Chemical Formula | C9H16N6O8S |
|---|
| Average Mass | 368.3240 Da |
|---|
| Monoisotopic Mass | 368.07503 Da |
|---|
| IUPAC Name | [(4R,9R,10aS,10bS)-2-amino-5,10,10-trihydroxy-4-(hydroxymethyl)-6-imino-1H,4H,5H,6H,8H,9H,10H,10bH-pyrrolo[1,2-c]purin-9-yl]oxidanesulfonic acid |
|---|
| Traditional Name | [(4R,9R,10aS,10bS)-2-amino-5,10,10-trihydroxy-4-(hydroxymethyl)-6-imino-1H,4H,8H,9H,10bH-pyrrolo[1,2-c]purin-9-yl]oxidanesulfonic acid |
|---|
| CAS Registry Number | Not Available |
|---|
| SMILES | NC1=N[C@H]2[C@H](CO)N(O)C(=N)N3C[C@@H](OS(O)(=O)=O)C(O)(O)[C@@]23N1 |
|---|
| InChI Identifier | InChI=1S/C9H16N6O8S/c10-6-12-5-3(2-16)15(19)7(11)14-1-4(23-24(20,21)22)9(17,18)8(5,14)13-6/h3-5,11,16-19H,1-2H2,(H3,10,12,13)(H,20,21,22)/t3-,4+,5-,8-/m0/s1 |
|---|
| InChI Key | AXKNFGCPJPRVCA-WVBYAZCYSA-N |
|---|
| Experimental Spectra |
|---|
|
| Not Available | | Predicted Spectra |
|---|
|
| | Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
|---|
| 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 |
|---|
|
| Not Available | | Species |
|---|
| Species of Origin | |
|---|
| Chemical Taxonomy |
|---|
| Classification | Not classified |
|---|
| Physical Properties |
|---|
| State | Not Available |
|---|
| Experimental Properties | | Property | Value | Reference |
|---|
| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
|
|---|
| Predicted Properties | |
|---|