Record Information |
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Version | 1.0 |
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Created at | 2022-09-04 07:59:44 UTC |
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Updated at | 2022-09-04 07:59:44 UTC |
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NP-MRD ID | NP0191146 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 3,4'-bis(acetyloxy)-5,6-dihydroxy-4-{2-[n-hydroxy-2-(n-hydroxyimino)-3-methylpentanamido]-3-oxo-2-(sec-butyl)-1,4-benzodioxin-6-yl}-[1,1'-biphenyl]-2-yl acetate |
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Description | 2',3'-Bis(acetyloxy)-4'-[2-(butan-2-yl)-2-[N-hydroxy-2-(N-hydroxyimino)-3-methylpentanamido]-3-oxo-2,3-dihydro-1,4-benzodioxin-6-yl]-5',6'-dihydroxy-[1,1'-biphenyl]-4-yl acetate belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. 3,4'-bis(acetyloxy)-5,6-dihydroxy-4-{2-[n-hydroxy-2-(n-hydroxyimino)-3-methylpentanamido]-3-oxo-2-(sec-butyl)-1,4-benzodioxin-6-yl}-[1,1'-biphenyl]-2-yl acetate is found in Sarcodon leucopus. It was first documented in 2022 (PMID: 36068077). Based on a literature review a significant number of articles have been published on 2',3'-bis(acetyloxy)-4'-[2-(butan-2-yl)-2-[N-hydroxy-2-(N-hydroxyimino)-3-methylpentanamido]-3-oxo-2,3-dihydro-1,4-benzodioxin-6-yl]-5',6'-dihydroxy-[1,1'-biphenyl]-4-yl acetate (PMID: 36068076) (PMID: 36068075) (PMID: 36068074) (PMID: 36068073). |
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Structure | CCC(C)C(=NO)C(=O)N(O)C1(OC2=CC=C(C=C2OC1=O)C1=C(O)C(O)=C(C2=CC=C(OC(C)=O)C=C2)C(OC(C)=O)=C1OC(C)=O)C(C)CC InChI=1S/C36H38N2O14/c1-8-17(3)29(37-46)34(44)38(47)36(18(4)9-2)35(45)51-26-16-23(12-15-25(26)52-36)28-31(43)30(42)27(22-10-13-24(14-11-22)48-19(5)39)32(49-20(6)40)33(28)50-21(7)41/h10-18,42-43,46-47H,8-9H2,1-7H3 |
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Synonyms | Value | Source |
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2',3'-Bis(acetyloxy)-4'-[2-(butan-2-yl)-2-[N-hydroxy-2-(N-hydroxyimino)-3-methylpentanamido]-3-oxo-2,3-dihydro-1,4-benzodioxin-6-yl]-5',6'-dihydroxy-[1,1'-biphenyl]-4-yl acetic acid | Generator |
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Chemical Formula | C36H38N2O14 |
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Average Mass | 722.7000 Da |
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Monoisotopic Mass | 722.23230 Da |
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IUPAC Name | 3,4'-bis(acetyloxy)-4-[2-(butan-2-yl)-2-[N-hydroxy-2-(N-hydroxyimino)-3-methylpentanamido]-3-oxo-2,3-dihydro-1,4-benzodioxin-6-yl]-5,6-dihydroxy-[1,1'-biphenyl]-2-yl acetate |
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Traditional Name | 3,4'-bis(acetyloxy)-5,6-dihydroxy-4-{2-[N-hydroxy-2-(N-hydroxyimino)-3-methylpentanamido]-3-oxo-2-(sec-butyl)-1,4-benzodioxin-6-yl}-[1,1'-biphenyl]-2-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | CCC(C)C(=NO)C(=O)N(O)C1(OC2=CC=C(C=C2OC1=O)C1=C(O)C(O)=C(C2=CC=C(OC(C)=O)C=C2)C(OC(C)=O)=C1OC(C)=O)C(C)CC |
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InChI Identifier | InChI=1S/C36H38N2O14/c1-8-17(3)29(37-46)34(44)38(47)36(18(4)9-2)35(45)51-26-16-23(12-15-25(26)52-36)28-31(43)30(42)27(22-10-13-24(14-11-22)48-19(5)39)32(49-20(6)40)33(28)50-21(7)41/h10-18,42-43,46-47H,8-9H2,1-7H3 |
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InChI Key | CQRSQWPSGPPZFD-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 tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. |
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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 | Tetracarboxylic acids and derivatives |
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Direct Parent | Tetracarboxylic acids and derivatives |
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Alternative Parents | |
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Substituents | - Tetracarboxylic acid or derivatives
- Biphenyl
- Phenol ester
- Benzodioxane
- Benzo-1,4-dioxane
- Alpha-amino acid or derivatives
- Phenoxy compound
- Catechol
- Phenol
- Benzenoid
- Para-dioxin
- Monocyclic benzene moiety
- Ketoxime
- Lactone
- Hydroxamic acid
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Oxime
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- 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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