Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 02:52:52 UTC |
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Updated at | 2022-09-12 02:52:53 UTC |
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NP-MRD ID | NP0323449 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {[(8s,9s,12s,13r,14s,16s)-3,13,27-trihydroxy-8,14-dimethoxy-4,10,12,16,22,22-hexamethyl-20,21,23-trioxa-2-azatricyclo[16.8.1.0¹⁹,²⁵]heptacosa-1(26),2,4,6,10,18(27),19(25)-heptaen-9-yl]oxy}methanimidic acid |
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Description | Pseudoverticin B belongs to the class of organic compounds known as benzenoids. These are aromatic compounds containing one or more benzene rings. It was first documented in 2016 (PMID: 26813156). Based on a literature review very few articles have been published on Pseudoverticin B. |
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Structure | CO[C@H]1C[C@@H](C)CC2=C(O)C(=CC3=C2OOC(C)(C)OC3)N=C(O)C(C)=CC=C[C@H](OC)[C@@H](OC(O)=N)C(C)=C[C@H](C)[C@H]1O InChI=1S/C32H46N2O10/c1-17-12-22-27(36)23(15-21-16-41-32(5,6)44-43-29(21)22)34-30(37)18(2)10-9-11-24(39-7)28(42-31(33)38)20(4)14-19(3)26(35)25(13-17)40-8/h9-11,14-15,17,19,24-26,28,35-36H,12-13,16H2,1-8H3,(H2,33,38)(H,34,37)/t17-,19-,24-,25-,26+,28-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C32H46N2O10 |
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Average Mass | 618.7240 Da |
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Monoisotopic Mass | 618.31525 Da |
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IUPAC Name | {[(8S,9S,12S,13R,14S,16S)-3,13,27-trihydroxy-8,14-dimethoxy-4,10,12,16,22,22-hexamethyl-20,21,23-trioxa-2-azatricyclo[16.8.1.0^{19,25}]heptacosa-1(26),2,4,6,10,18(27),19(25)-heptaen-9-yl]oxy}methanimidic acid |
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Traditional Name | {[(8S,9S,12S,13R,14S,16S)-3,13,27-trihydroxy-8,14-dimethoxy-4,10,12,16,22,22-hexamethyl-20,21,23-trioxa-2-azatricyclo[16.8.1.0^{19,25}]heptacosa-1(26),2,4,6,10,18(27),19(25)-heptaen-9-yl]oxy}methanimidic acid |
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CAS Registry Number | Not Available |
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SMILES | CO[C@H]1C[C@@H](C)CC2=C(O)C(=CC3=C2OOC(C)(C)OC3)N=C(O)C(C)=CC=C[C@H](OC)[C@@H](OC(O)=N)C(C)=C[C@H](C)[C@H]1O |
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InChI Identifier | InChI=1S/C32H46N2O10/c1-17-12-22-27(36)23(15-21-16-41-32(5,6)44-43-29(21)22)34-30(37)18(2)10-9-11-24(39-7)28(42-31(33)38)20(4)14-19(3)26(35)25(13-17)40-8/h9-11,14-15,17,19,24-26,28,35-36H,12-13,16H2,1-8H3,(H2,33,38)(H,34,37)/t17-,19-,24-,25-,26+,28-/m0/s1 |
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InChI Key | DWDQGFVTMMHDIO-XIPCJBIYSA-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 benzenoids. These are aromatic compounds containing one or more benzene rings. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Not Available |
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Sub Class | Not Available |
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Direct Parent | Benzenoids |
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Alternative Parents | |
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Substituents | - Benzenoid
- Cyclic carboximidic acid
- Secondary alcohol
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Polyol
- Ether
- Dialkyl ether
- Carboximidic acid derivative
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Imine
- Alcohol
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic 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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