Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 07:51:08 UTC |
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Updated at | 2022-09-12 07:51:08 UTC |
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NP-MRD ID | NP0326365 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {[1-(benzoyloxy)butan-2-yl]imino}({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl})methoxysulfonic acid |
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Description | ({[1-(Benzoyloxy)butan-2-yl]imino}({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl})methoxy)sulfonic acid belongs to the class of organic compounds known as thioglycosides. {[1-(benzoyloxy)butan-2-yl]imino}({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl})methoxysulfonic acid is found in Sisymbrium austriacum. These are glycoside in which a sugar group is bonded through one carbon to another group via a S-glycosidic bond ({[1-(benzoyloxy)butan-2-yl]imino}({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl})methoxy)sulfonic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CCC(COC(=O)C1=CC=CC=C1)N=C(OS(O)(=O)=O)SC1OC(CO)C(O)C(O)C1O InChI=1S/C18H25NO11S2/c1-2-11(9-28-16(24)10-6-4-3-5-7-10)19-18(30-32(25,26)27)31-17-15(23)14(22)13(21)12(8-20)29-17/h3-7,11-15,17,20-23H,2,8-9H2,1H3,(H,25,26,27) |
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Synonyms | Value | Source |
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({[1-(benzoyloxy)butan-2-yl]imino}({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl})methoxy)sulfonate | Generator | ({[1-(benzoyloxy)butan-2-yl]imino}({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl})methoxy)sulphonate | Generator | ({[1-(benzoyloxy)butan-2-yl]imino}({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl})methoxy)sulphonic acid | Generator |
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Chemical Formula | C18H25NO11S2 |
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Average Mass | 495.5100 Da |
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Monoisotopic Mass | 495.08690 Da |
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IUPAC Name | ({[1-(benzoyloxy)butan-2-yl]imino}({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl})methoxy)sulfonic acid |
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Traditional Name | {[1-(benzoyloxy)butan-2-yl]imino}({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl})methoxysulfonic acid |
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CAS Registry Number | Not Available |
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SMILES | CCC(COC(=O)C1=CC=CC=C1)N=C(OS(O)(=O)=O)SC1OC(CO)C(O)C(O)C1O |
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InChI Identifier | InChI=1S/C18H25NO11S2/c1-2-11(9-28-16(24)10-6-4-3-5-7-10)19-18(30-32(25,26)27)31-17-15(23)14(22)13(21)12(8-20)29-17/h3-7,11-15,17,20-23H,2,8-9H2,1H3,(H,25,26,27) |
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InChI Key | LMJXQCDDKGVESI-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, 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 | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as thioglycosides. These are glycoside in which a sugar group is bonded through one carbon to another group via a S-glycosidic bond. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbohydrates and carbohydrate conjugates |
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Direct Parent | Thioglycosides |
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Alternative Parents | |
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Substituents | - Hexose monosaccharide
- S-glycosyl compound
- Benzoate ester
- Benzoic acid or derivatives
- Benzoyl
- Monocyclic benzene moiety
- Monosaccharide
- Oxane
- Sulfuric acid monoester
- Sulfuric acid ester
- Benzenoid
- Organic sulfuric acid or derivatives
- Monothioacetal
- Secondary alcohol
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Organic 1,3-dipolar compound
- Polyol
- Propargyl-type 1,3-dipolar organic compound
- Sulfenyl compound
- Carboximidic acid derivative
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Organic nitrogen compound
- Hydrocarbon derivative
- Organonitrogen compound
- Organosulfur compound
- Organopnictogen compound
- Organic oxide
- Alcohol
- Primary alcohol
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic 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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