Record Information |
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Version | 1.0 |
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Created at | 2020-12-09 05:59:15 UTC |
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Updated at | 2021-07-15 17:00:16 UTC |
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NP-MRD ID | NP0008386 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Splenocin D |
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Provided By | NPAtlas |
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Description | N-[(2R,3S,6S,7R,8R)-7-(benzoyloxy)-8-ethyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-3-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzene-1-carboximidic acid belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated. Splenocin D is found in Streptomyces sp. It was first documented in 2002 (PMID: 28267306). Based on a literature review very few articles have been published on N-[(2R,3S,6S,7R,8R)-7-(benzoyloxy)-8-ethyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-3-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzene-1-carboximidic acid (PMID: 19323483) (PMID: 26389440) (PMID: 26389428) (PMID: 26389376). |
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Structure | [H]OC1=C(N([H])C([H])=O)C([H])=C([H])C([H])=C1C(=O)N([H])[C@]1([H])C(=O)O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C2=C([H])C([H])=C([H])C([H])=C2[H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])C([H])([H])C([H])([H])[H] InChI=1S/C26H28N2O9/c1-4-17-22(37-24(32)16-9-6-5-7-10-16)15(3)36-26(34)20(14(2)35-25(17)33)28-23(31)18-11-8-12-19(21(18)30)27-13-29/h5-15,17,20,22,30H,4H2,1-3H3,(H,27,29)(H,28,31)/t14-,15+,17-,20+,22+/m1/s1 |
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Synonyms | Value | Source |
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N-[(2R,3S,6S,7R,8R)-7-(Benzoyloxy)-8-ethyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-3-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzene-1-carboximidate | Generator |
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Chemical Formula | C26H28N2O9 |
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Average Mass | 512.5150 Da |
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Monoisotopic Mass | 512.17948 Da |
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IUPAC Name | (2R,3S,6S,7R,8R)-8-ethyl-3-(3-formamido-2-hydroxybenzamido)-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl benzoate |
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Traditional Name | (2R,3S,6S,7R,8R)-8-ethyl-3-(3-formamido-2-hydroxybenzamido)-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl benzoate |
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CAS Registry Number | Not Available |
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SMILES | CC[C@@H]1[C@@H](OC(=O)C2=CC=CC=C2)[C@H](C)OC(=O)[C@@H](NC(=O)C2=C(O)C(NC=O)=CC=C2)[C@@H](C)OC1=O |
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InChI Identifier | InChI=1S/C26H28N2O9/c1-4-17-22(37-24(32)16-9-6-5-7-10-16)15(3)36-26(34)20(14(2)35-25(17)33)28-23(31)18-11-8-12-19(21(18)30)27-13-29/h5-15,17,20,22,30H,4H2,1-3H3,(H,27,29)(H,28,31)/t14-,15+,17-,20+,22+/m1/s1 |
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InChI Key | ABGLHEFIWWSNJQ-IRSNHEQCSA-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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 acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Benzoic acids and derivatives |
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Direct Parent | Acylaminobenzoic acid and derivatives |
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Alternative Parents | |
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Substituents | - Alpha-amino acid ester
- Acylaminobenzoic acid or derivatives
- N-acyl-alpha amino acid or derivatives
- Alpha-amino acid or derivatives
- Benzoate ester
- Salicylamide
- Salicylic acid or derivatives
- Benzamide
- Anilide
- Benzoyl
- N-arylamide
- 1-hydroxy-4-unsubstituted benzenoid
- Phenol
- Dicarboxylic acid or derivatives
- Vinylogous acid
- Secondary carboxylic acid amide
- Carboxamide group
- Carboxylic acid ester
- Lactone
- Organoheterocyclic compound
- Carboxylic acid derivative
- Oxacycle
- Organooxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Organic nitrogen compound
- Organonitrogen 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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