| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-06 22:04:30 UTC |
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| Updated at | 2022-09-06 22:04:30 UTC |
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| NP-MRD ID | NP0238649 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 11-(3-bromo-4-hydroxyphenyl)-n-[5,8,11,14-tetrahydroxy-6,9-bis(c-hydroxycarbonimidoylmethyl)-12-isopropyl-16-methyl-2-oxo-3-(sec-butyl)-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-15-yl]undeca-2,4,6,8,10-pentaenimidic acid |
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| Description | 11-(3-Bromo-4-hydroxyphenyl)-N-[3-(butan-2-yl)-5,8,11,14-tetrahydroxy-6,9-bis[(C-hydroxycarbonimidoyl)methyl]-16-methyl-2-oxo-12-(propan-2-yl)-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-15-yl]undeca-2,4,6,8,10-pentaenimidic acid 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. 11-(3-bromo-4-hydroxyphenyl)-n-[5,8,11,14-tetrahydroxy-6,9-bis(c-hydroxycarbonimidoylmethyl)-12-isopropyl-16-methyl-2-oxo-3-(sec-butyl)-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-15-yl]undeca-2,4,6,8,10-pentaenimidic acid is found in Pseudoalteromonas piscicida. Based on a literature review very few articles have been published on 11-(3-bromo-4-hydroxyphenyl)-N-[3-(butan-2-yl)-5,8,11,14-tetrahydroxy-6,9-bis[(C-hydroxycarbonimidoyl)methyl]-16-methyl-2-oxo-12-(propan-2-yl)-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-15-yl]undeca-2,4,6,8,10-pentaenimidic acid. |
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| Structure | CCC(C)C1N=C(O)C(CC(O)=N)N=C(O)C(CC(O)=N)N=C(O)C(N=C(O)C(N=C(O)C=CC=CC=CC=CC=CC2=CC=C(O)C(Br)=C2)C(C)OC1=O)C(C)C InChI=1S/C40H52BrN7O10/c1-6-23(4)34-40(57)58-24(5)35(46-32(52)16-14-12-10-8-7-9-11-13-15-25-17-18-29(49)26(41)19-25)39(56)47-33(22(2)3)38(55)45-27(20-30(42)50)36(53)44-28(21-31(43)51)37(54)48-34/h7-19,22-24,27-28,33-35,49H,6,20-21H2,1-5H3,(H2,42,50)(H2,43,51)(H,44,53)(H,45,55)(H,46,52)(H,47,56)(H,48,54) |
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| Synonyms | | Value | Source |
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| 11-(3-Bromo-4-hydroxyphenyl)-N-[3-(butan-2-yl)-5,8,11,14-tetrahydroxy-6,9-bis[(C-hydroxycarbonimidoyl)methyl]-16-methyl-2-oxo-12-(propan-2-yl)-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-15-yl]undeca-2,4,6,8,10-pentaenimidate | Generator |
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| Chemical Formula | C40H52BrN7O10 |
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| Average Mass | 870.7990 Da |
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| Monoisotopic Mass | 869.29590 Da |
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| IUPAC Name | Not Available |
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| Traditional Name | Not Available |
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| CAS Registry Number | Not Available |
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| SMILES | CCC(C)C1N=C(O)C(CC(O)=N)N=C(O)C(CC(O)=N)N=C(O)C(N=C(O)C(N=C(O)C=CC=CC=CC=CC=CC2=CC=C(O)C(Br)=C2)C(C)OC1=O)C(C)C |
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| InChI Identifier | InChI=1S/C40H52BrN7O10/c1-6-23(4)34-40(57)58-24(5)35(46-32(52)16-14-12-10-8-7-9-11-13-15-25-17-18-29(49)26(41)19-25)39(56)47-33(22(2)3)38(55)45-27(20-30(42)50)36(53)44-28(21-31(43)51)37(54)48-34/h7-19,22-24,27-28,33-35,49H,6,20-21H2,1-5H3,(H2,42,50)(H2,43,51)(H,44,53)(H,45,55)(H,46,52)(H,47,56)(H,48,54) |
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| InChI Key | NZJQBXKEZKQLLD-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 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
- N-acyl-alpha amino acid or derivatives
- Macrolactam
- Alpha-amino acid ester
- Alpha-amino acid or derivatives
- Styrene
- 2-bromophenol
- 2-halophenol
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Halobenzene
- Bromobenzene
- Benzenoid
- N-acyl-amine
- Monocyclic benzene moiety
- Aryl halide
- Aryl bromide
- Secondary carboxylic acid amide
- Primary carboxylic acid amide
- Lactone
- Lactam
- Carboxylic acid ester
- Carboxamide group
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Organobromide
- Organohalogen compound
- Carbonyl group
- 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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