Record Information |
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Version | 1.0 |
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Created at | 2022-09-03 01:05:21 UTC |
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Updated at | 2022-09-03 01:05:21 UTC |
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NP-MRD ID | NP0165846 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {[(4e,6z,8s,9s,10e,12s,13r,14s,16r)-3,13-dihydroxy-23-(2-hydroxypropan-2-yl)-8,14-dimethoxy-4,10,12,16-tetramethyl-25-oxo-20,22-dioxa-2-azatricyclo[16.6.1.0¹⁹,²³]pentacosa-1(24),2,4,6,10,18-hexaen-9-yl]oxy}methanimidic acid |
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Description | Pseudoverticin belongs to the class of organic compounds known as 1,3-dioxolanes. These are organic compounds containing 1,3-dioxolane, an aliphatic five-member ring with two oxygen atoms in ring positions 1 and 3. It was first documented in 2016 (PMID: 26813156). Based on a literature review very few articles have been published on Pseudoverticin. |
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Structure | CO[C@H]1C[C@H](C)CC2=C3OCOC3(C=C(N=C(O)\C(C)=C\C=C/[C@H](OC)[C@@H](OC(O)=N)\C(C)=C\[C@H](C)[C@H]1O)C2=O)C(C)(C)O InChI=1S/C32H46N2O10/c1-17-12-21-26(36)22(15-32(31(5,6)39)28(21)42-16-43-32)34-29(37)18(2)10-9-11-23(40-7)27(44-30(33)38)20(4)14-19(3)25(35)24(13-17)41-8/h9-11,14-15,17,19,23-25,27,35,39H,12-13,16H2,1-8H3,(H2,33,38)(H,34,37)/b11-9-,18-10+,20-14+/t17-,19+,23+,24+,25-,27+,32?/m1/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 | {[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-3,13-dihydroxy-23-(2-hydroxypropan-2-yl)-8,14-dimethoxy-4,10,12,16-tetramethyl-25-oxo-20,22-dioxa-2-azatricyclo[16.6.1.0^{19,23}]pentacosa-1(24),2,4,6,10,18-hexaen-9-yl]oxy}methanimidic acid |
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Traditional Name | {[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-3,13-dihydroxy-23-(2-hydroxypropan-2-yl)-8,14-dimethoxy-4,10,12,16-tetramethyl-25-oxo-20,22-dioxa-2-azatricyclo[16.6.1.0^{19,23}]pentacosa-1(24),2,4,6,10,18-hexaen-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=C3OCOC3(C=C(N=C(O)\C(C)=C\C=C/[C@H](OC)[C@@H](OC(O)=N)\C(C)=C\[C@H](C)[C@H]1O)C2=O)C(C)(C)O |
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InChI Identifier | InChI=1S/C32H46N2O10/c1-17-12-21-26(36)22(15-32(31(5,6)39)28(21)42-16-43-32)34-29(37)18(2)10-9-11-23(40-7)27(44-30(33)38)20(4)14-19(3)25(35)24(13-17)41-8/h9-11,14-15,17,19,23-25,27,35,39H,12-13,16H2,1-8H3,(H2,33,38)(H,34,37)/b11-9-,18-10+,20-14+/t17-,19+,23+,24+,25-,27+,32?/m1/s1 |
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InChI Key | YKDKEARSLSHDPX-HDKYRRCQSA-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 1,3-dioxolanes. These are organic compounds containing 1,3-dioxolane, an aliphatic five-member ring with two oxygen atoms in ring positions 1 and 3. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Dioxolanes |
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Sub Class | 1,3-dioxolanes |
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Direct Parent | 1,3-dioxolanes |
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Alternative Parents | |
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Substituents | - Vinylogous ester
- Cyclic carboximidic acid
- Tertiary alcohol
- Meta-dioxolane
- Secondary alcohol
- Ketone
- Oxacycle
- Azacycle
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Ether
- Dialkyl ether
- Carboximidic acid derivative
- Acetal
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Imine
- Carbonyl group
- Alcohol
- 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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