Record Information |
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Version | 1.0 |
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Created at | 2022-09-05 23:36:29 UTC |
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Updated at | 2022-09-05 23:36:29 UTC |
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NP-MRD ID | NP0221912 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2s,3as,6r,7as)-n-(4-carbamimidamidobutyl)-1-[(2r,3r)-2-{[(2r)-3-(3,5-dichloro-4-hydroxyphenyl)-1,2-dihydroxypropylidene]amino}-3-methylpentanoyl]-6-(sulfooxy)-octahydroindole-2-carboximidic acid |
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Description | Aeruginosin 101 belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. It was first documented in 2012 (PMID: 23153007). Based on a literature review very few articles have been published on Aeruginosin 101 (PMID: 25849511). |
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Structure | CC[C@@H](C)[C@@H](N=C(O)[C@H](O)CC1=CC(Cl)=C(O)C(Cl)=C1)C(=O)N1[C@H]2C[C@@H](CC[C@H]2C[C@H]1C(O)=NCCCCNC(N)=N)OS(O)(=O)=O InChI=1S/C29H44Cl2N6O9S/c1-3-15(2)24(36-27(41)23(38)12-16-10-19(30)25(39)20(31)11-16)28(42)37-21-14-18(46-47(43,44)45)7-6-17(21)13-22(37)26(40)34-8-4-5-9-35-29(32)33/h10-11,15,17-18,21-24,38-39H,3-9,12-14H2,1-2H3,(H,34,40)(H,36,41)(H4,32,33,35)(H,43,44,45)/t15-,17+,18-,21+,22+,23-,24-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C29H44Cl2N6O9S |
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Average Mass | 723.6600 Da |
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Monoisotopic Mass | 722.22675 Da |
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IUPAC Name | (2S,3aS,6R,7aS)-N-(4-carbamimidamidobutyl)-1-[(2R,3R)-2-{[(2R)-3-(3,5-dichloro-4-hydroxyphenyl)-1,2-dihydroxypropylidene]amino}-3-methylpentanoyl]-6-(sulfooxy)-octahydro-1H-indole-2-carboximidic acid |
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Traditional Name | (2S,3aS,6R,7aS)-N-(4-carbamimidamidobutyl)-1-[(2R,3R)-2-{[(2R)-3-(3,5-dichloro-4-hydroxyphenyl)-1,2-dihydroxypropylidene]amino}-3-methylpentanoyl]-6-(sulfooxy)-octahydroindole-2-carboximidic acid |
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CAS Registry Number | Not Available |
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SMILES | CC[C@@H](C)[C@@H](N=C(O)[C@H](O)CC1=CC(Cl)=C(O)C(Cl)=C1)C(=O)N1[C@H]2C[C@@H](CC[C@H]2C[C@H]1C(O)=NCCCCNC(N)=N)OS(O)(=O)=O |
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InChI Identifier | InChI=1S/C29H44Cl2N6O9S/c1-3-15(2)24(36-27(41)23(38)12-16-10-19(30)25(39)20(31)11-16)28(42)37-21-14-18(46-47(43,44)45)7-6-17(21)13-22(37)26(40)34-8-4-5-9-35-29(32)33/h10-11,15,17-18,21-24,38-39H,3-9,12-14H2,1-2H3,(H,34,40)(H,36,41)(H4,32,33,35)(H,43,44,45)/t15-,17+,18-,21+,22+,23-,24-/m1/s1 |
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InChI Key | RLHOQMQWBDVOPM-SXCQRHIVSA-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 dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Amino acids, peptides, and analogues |
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Direct Parent | Dipeptides |
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Alternative Parents | |
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Substituents | - Alpha-dipeptide
- Isoleucine or derivatives
- N-acyl-alpha amino acid or derivatives
- Alpha-amino acid amide
- Alpha-amino acid or derivatives
- Indole or derivatives
- 1,3-dichlorobenzene
- 2-halophenol
- N-acylpyrrolidine
- 2-chlorophenol
- Pyrrolidine carboxylic acid or derivatives
- Pyrrolidine-2-carboxamide
- Chlorobenzene
- Halobenzene
- Phenol
- Aryl chloride
- Aryl halide
- Monocyclic benzene moiety
- Fatty amide
- Fatty acyl
- Benzenoid
- Sulfuric acid ester
- Alkyl sulfate
- Sulfuric acid monoester
- Sulfate-ester
- Tertiary carboxylic acid amide
- Organic sulfuric acid or derivatives
- Pyrrolidine
- Carboxamide group
- Secondary carboxylic acid amide
- Secondary alcohol
- Guanidine
- Propargyl-type 1,3-dipolar organic compound
- Carboximidamide
- Organic 1,3-dipolar compound
- Azacycle
- Organoheterocyclic compound
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxygen compound
- Carbonyl group
- Organic oxide
- Organonitrogen compound
- Organochloride
- Organohalogen compound
- Alcohol
- Organic nitrogen compound
- 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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