Record Information |
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Version | 1.0 |
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Created at | 2022-09-11 19:18:57 UTC |
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Updated at | 2022-09-11 19:18:57 UTC |
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NP-MRD ID | NP0318678 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {[(4e,6s,8s,9r,10s,11e,13s,14r,15s,17r)-3,14-dihydroxy-9,15,20-trimethoxy-4,13,17-trimethyl-21,23-dioxo-7-oxa-2-azatricyclo[17.3.1.0⁶,⁸]tricosa-1(22),2,4,11,19-pentaen-10-yl]oxy}methanimidic acid |
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Description | {[(4E,6S,8S,9R,10S,11E,13S,14R,15S,17R)-3,14-dihydroxy-9,15,20-trimethoxy-4,13,17-trimethyl-21,23-dioxo-7-oxa-2-azatricyclo[17.3.1.0⁶,⁸]Tricosa-1(22),2,4,11,19-pentaen-10-yl]oxy}methanimidic acid belongs to the class of organic compounds known as vinylogous esters. These are organic compounds containing an ester group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety. {[(4e,6s,8s,9r,10s,11e,13s,14r,15s,17r)-3,14-dihydroxy-9,15,20-trimethoxy-4,13,17-trimethyl-21,23-dioxo-7-oxa-2-azatricyclo[17.3.1.0⁶,⁸]tricosa-1(22),2,4,11,19-pentaen-10-yl]oxy}methanimidic acid is found in Streptomyces hygroscopicus. Based on a literature review very few articles have been published on {[(4E,6S,8S,9R,10S,11E,13S,14R,15S,17R)-3,14-dihydroxy-9,15,20-trimethoxy-4,13,17-trimethyl-21,23-dioxo-7-oxa-2-azatricyclo[17.3.1.0⁶,⁸]Tricosa-1(22),2,4,11,19-pentaen-10-yl]oxy}methanimidic acid. |
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Structure | CO[C@H]1C[C@H](C)CC2=C(OC)C(=O)C=C(N=C(O)\C(C)=C\[C@@H]3O[C@@H]3[C@H](OC)[C@@H](OC(O)=N)\C=C\[C@H](C)[C@H]1O)C2=O InChI=1S/C28H38N2O10/c1-13-9-16-23(33)17(12-18(31)24(16)37-5)30-27(34)15(3)11-21-26(39-21)25(38-6)19(40-28(29)35)8-7-14(2)22(32)20(10-13)36-4/h7-8,11-14,19-22,25-26,32H,9-10H2,1-6H3,(H2,29,35)(H,30,34)/b8-7+,15-11+/t13-,14+,19+,20+,21+,22-,25-,26+/m1/s1 |
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Synonyms | Value | Source |
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{[(4E,6S,8S,9R,10S,11E,13S,14R,15S,17R)-3,14-dihydroxy-9,15,20-trimethoxy-4,13,17-trimethyl-21,23-dioxo-7-oxa-2-azatricyclo[17.3.1.0,]tricosa-1(22),2,4,11,19-pentaen-10-yl]oxy}methanimidate | Generator |
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Chemical Formula | C28H38N2O10 |
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Average Mass | 562.6160 Da |
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Monoisotopic Mass | 562.25265 Da |
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IUPAC Name | {[(4E,6S,8S,9R,10S,11E,13S,14R,15S,17R)-3,14-dihydroxy-9,15,20-trimethoxy-4,13,17-trimethyl-21,23-dioxo-7-oxa-2-azatricyclo[17.3.1.0^{6,8}]tricosa-1(22),2,4,11,19-pentaen-10-yl]oxy}methanimidic acid |
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Traditional Name | {[(4E,6S,8S,9R,10S,11E,13S,14R,15S,17R)-3,14-dihydroxy-9,15,20-trimethoxy-4,13,17-trimethyl-21,23-dioxo-7-oxa-2-azatricyclo[17.3.1.0^{6,8}]tricosa-1(22),2,4,11,19-pentaen-10-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(OC)C(=O)C=C(N=C(O)\C(C)=C\[C@@H]3O[C@@H]3[C@H](OC)[C@@H](OC(O)=N)\C=C\[C@H](C)[C@H]1O)C2=O |
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InChI Identifier | InChI=1S/C28H38N2O10/c1-13-9-16-23(33)17(12-18(31)24(16)37-5)30-27(34)15(3)11-21-26(39-21)25(38-6)19(40-28(29)35)8-7-14(2)22(32)20(10-13)36-4/h7-8,11-14,19-22,25-26,32H,9-10H2,1-6H3,(H2,29,35)(H,30,34)/b8-7+,15-11+/t13-,14+,19+,20+,21+,22-,25-,26+/m1/s1 |
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InChI Key | JXBCAJRZOVBHLP-ITMYJMFLSA-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 vinylogous esters. These are organic compounds containing an ester group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Vinylogous esters |
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Sub Class | Not Available |
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Direct Parent | Vinylogous esters |
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Alternative Parents | |
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Substituents | - Cyclic carboximidic acid
- Vinylogous ester
- Ketone
- Secondary alcohol
- Cyclic ketone
- Carboximidic acid derivative
- Dialkyl ether
- Oxirane
- Ether
- Propargyl-type 1,3-dipolar organic compound
- Organic 1,3-dipolar compound
- Organoheterocyclic compound
- Azacycle
- Oxacycle
- Organooxygen compound
- Organonitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Carbonyl group
- Organic oxide
- Hydrocarbon derivative
- Alcohol
- Imine
- Organic nitrogen compound
- 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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