Record Information |
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Version | 1.0 |
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Created at | 2022-09-04 13:25:11 UTC |
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Updated at | 2022-09-04 13:25:11 UTC |
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NP-MRD ID | NP0195536 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (3s,6r,9s,12s,14e,16r,18s)-6-[(3-bromo-4-hydroxyphenyl)methyl]-5,11-dihydroxy-3-[(1r)-1-hydroxyethyl]-7,9,12,14,16,18-hexamethyl-1-oxa-4,7,10-triazacyclooctadeca-4,10,14-triene-2,8-dione |
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Description | Seragamide B belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Based on a literature review very few articles have been published on Seragamide B. |
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Structure | C[C@@H](O)[C@@H]1N=C(O)[C@@H](CC2=CC=C(O)C(Br)=C2)N(C)C(=O)[C@H](C)N=C(O)[C@@H](C)C\C(C)=C\[C@H](C)C[C@H](C)OC1=O InChI=1S/C29H42BrN3O7/c1-15-10-16(2)12-18(4)40-29(39)25(20(6)34)32-27(37)23(14-21-8-9-24(35)22(30)13-21)33(7)28(38)19(5)31-26(36)17(3)11-15/h8-10,13,16-20,23,25,34-35H,11-12,14H2,1-7H3,(H,31,36)(H,32,37)/b15-10+/t16-,17-,18-,19-,20+,23+,25-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C29H42BrN3O7 |
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Average Mass | 624.5730 Da |
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Monoisotopic Mass | 623.22061 Da |
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IUPAC Name | (3S,6R,9S,12S,14E,16R,18S)-6-[(3-bromo-4-hydroxyphenyl)methyl]-5,11-dihydroxy-3-[(1R)-1-hydroxyethyl]-7,9,12,14,16,18-hexamethyl-1-oxa-4,7,10-triazacyclooctadeca-4,10,14-triene-2,8-dione |
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Traditional Name | (3S,6R,9S,12S,14E,16R,18S)-6-[(3-bromo-4-hydroxyphenyl)methyl]-5,11-dihydroxy-3-[(1R)-1-hydroxyethyl]-7,9,12,14,16,18-hexamethyl-1-oxa-4,7,10-triazacyclooctadeca-4,10,14-triene-2,8-dione |
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CAS Registry Number | Not Available |
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SMILES | C[C@@H](O)[C@@H]1N=C(O)[C@@H](CC2=CC=C(O)C(Br)=C2)N(C)C(=O)[C@H](C)N=C(O)[C@@H](C)C\C(C)=C\[C@H](C)C[C@H](C)OC1=O |
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InChI Identifier | InChI=1S/C29H42BrN3O7/c1-15-10-16(2)12-18(4)40-29(39)25(20(6)34)32-27(37)23(14-21-8-9-24(35)22(30)13-21)33(7)28(38)19(5)31-26(36)17(3)11-15/h8-10,13,16-20,23,25,34-35H,11-12,14H2,1-7H3,(H,31,36)(H,32,37)/b15-10+/t16-,17-,18-,19-,20+,23+,25-/m0/s1 |
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InChI Key | XMMRJOSHYALLJK-OKJNZYHKSA-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 cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Peptidomimetics |
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Sub Class | Depsipeptides |
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Direct Parent | Cyclic depsipeptides |
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Alternative Parents | |
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Substituents | - Cyclic depsipeptide
- Macrolide lactam
- Alpha-amino acid ester
- Macrolide
- Macrolactam
- Alpha-amino acid or derivatives
- 2-halophenol
- 2-bromophenol
- Halobenzene
- Phenol
- 1-hydroxy-2-unsubstituted benzenoid
- Bromobenzene
- Aryl halide
- Benzenoid
- Aryl bromide
- Monocyclic benzene moiety
- Tertiary carboxylic acid amide
- Lactam
- Secondary alcohol
- Lactone
- Secondary carboxylic acid amide
- Carboxylic acid ester
- Carboxamide group
- Oxacycle
- Azacycle
- Carboxylic acid derivative
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Organic oxygen compound
- Organic nitrogen compound
- Carbonyl group
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Organonitrogen compound
- Organobromide
- Organohalogen compound
- Organopnictogen compound
- 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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