Record Information |
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Version | 2.0 |
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Created at | 2022-09-03 07:28:27 UTC |
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Updated at | 2022-09-03 07:28:27 UTC |
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NP-MRD ID | NP0171096 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | [(3as,4r,9s,10as)-4-[(acetyloxy)methyl]-10,10-dihydroxy-2,6-diimino-hexahydro-1h-pyrrolo[1,2-c]purin-9-yl]oxidanesulfonic acid |
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Description | [(4R,9S,10aS,10bS)-4-[(acetyloxy)methyl]-10,10-dihydroxy-2,6-diimino-decahydropyrrolo[1,2-c]purin-9-yl]oxidanesulfonic acid belongs to the class of organic compounds known as saxitoxins, gonyautoxins, and derivatives. Saxitoxins, gonyautoxins, and derivatives are compounds with a structure based on a 2,6-diamino-4-methyl-pyrrolo[1,2-c]purin-10-ol skeleton. Based on a literature review very few articles have been published on [(4R,9S,10aS,10bS)-4-[(acetyloxy)methyl]-10,10-dihydroxy-2,6-diimino-decahydropyrrolo[1,2-c]purin-9-yl]oxidanesulfonic acid. |
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Structure | CC(=O)OC[C@@H]1NC(=N)N2C[C@H](OS(O)(=O)=O)C(O)(O)[C@@]22NC(=N)N[C@@H]12 InChI=1S/C11H18N6O8S/c1-4(18)24-3-5-7-10(16-8(12)15-7)11(19,20)6(25-26(21,22)23)2-17(10)9(13)14-5/h5-7,19-20H,2-3H2,1H3,(H2,13,14)(H3,12,15,16)(H,21,22,23)/t5-,6-,7-,10-/m0/s1 |
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Synonyms | Value | Source |
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[(4R,9S,10AS,10BS)-4-[(acetyloxy)methyl]-10,10-dihydroxy-2,6-diimino-decahydropyrrolo[1,2-c]purin-9-yl]oxidanesulfonate | Generator | [(4R,9S,10AS,10BS)-4-[(acetyloxy)methyl]-10,10-dihydroxy-2,6-diimino-decahydropyrrolo[1,2-c]purin-9-yl]oxidanesulphonate | Generator | [(4R,9S,10AS,10BS)-4-[(acetyloxy)methyl]-10,10-dihydroxy-2,6-diimino-decahydropyrrolo[1,2-c]purin-9-yl]oxidanesulphonic acid | Generator |
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Chemical Formula | C11H18N6O8S |
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Average Mass | 394.3600 Da |
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Monoisotopic Mass | 394.09068 Da |
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IUPAC Name | Not Available |
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Traditional Name | Not Available |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)OC[C@@H]1NC(=N)N2C[C@H](OS(O)(=O)=O)C(O)(O)[C@@]22NC(=N)N[C@@H]12 |
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InChI Identifier | InChI=1S/C11H18N6O8S/c1-4(18)24-3-5-7-10(16-8(12)15-7)11(19,20)6(25-26(21,22)23)2-17(10)9(13)14-5/h5-7,19-20H,2-3H2,1H3,(H2,13,14)(H3,12,15,16)(H,21,22,23)/t5-,6-,7-,10-/m0/s1 |
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InChI Key | MVYNBQGQIIORAE-QFNGTQGLSA-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, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, 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 | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as saxitoxins, gonyautoxins, and derivatives. Saxitoxins, gonyautoxins, and derivatives are compounds with a structure based on a 2,6-diamino-4-methyl-pyrrolo[1,2-c]purin-10-ol skeleton. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Saxitoxins, gonyautoxins, and derivatives |
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Sub Class | Not Available |
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Direct Parent | Saxitoxins, gonyautoxins, and derivatives |
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Alternative Parents | |
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Substituents | - Saxitoxin-gonyautoxin skeleton
- Alkaloid or derivatives
- Imidazopyrimidine
- Sulfuric acid ester
- Alkyl sulfate
- Sulfate-ester
- Sulfuric acid monoester
- 1,3-diazinane
- Pyrrolidine
- Organic sulfuric acid or derivatives
- Imidazolidine
- Guanidine
- Carboxylic acid ester
- Azacycle
- Organoheterocyclic compound
- Carboximidamide
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Carbonyl hydrate
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Imine
- Carbonyl group
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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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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