| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-05 01:55:03 UTC |
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| Updated at | 2022-09-05 01:55:03 UTC |
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| NP-MRD ID | NP0205886 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 7-[2-hydroxy-4-(9-methyldeca-2,4,6-trienamido)-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl]-n-(2-hydroxy-5-oxocyclopent-1-en-1-yl)hepta-2,4,6-trienimidic acid |
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| Description | 7-[2-Hydroxy-4-(9-methyldeca-2,4,6-trienamido)-5-oxo-7-oxabicyclo[4.1.0]Hept-3-en-2-yl]-N-(2-hydroxy-5-oxocyclopent-1-en-1-yl)hepta-2,4,6-trienimidic acid belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. 7-[2-Hydroxy-4-(9-methyldeca-2,4,6-trienamido)-5-oxo-7-oxabicyclo[4.1.0]Hept-3-en-2-yl]-N-(2-hydroxy-5-oxocyclopent-1-en-1-yl)hepta-2,4,6-trienimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | CC(C)CC=CC=CC=CC(=O)NC1=CC(O)(C=CC=CC=CC(=O)NC2=C(O)CCC2=O)C2OC2C1=O InChI=1S/C29H32N2O7/c1-19(2)12-8-4-3-5-9-13-23(34)30-20-18-29(37,28-27(38-28)26(20)36)17-11-7-6-10-14-24(35)31-25-21(32)15-16-22(25)33/h3-11,13-14,17-19,27-28,32,37H,12,15-16H2,1-2H3,(H,30,34)(H,31,35) |
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| Synonyms | | Value | Source |
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| 7-[2-Hydroxy-4-(9-methyldeca-2,4,6-trienamido)-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl]-N-(2-hydroxy-5-oxocyclopent-1-en-1-yl)hepta-2,4,6-trienimidate | Generator |
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| Chemical Formula | C29H32N2O7 |
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| Average Mass | 520.5820 Da |
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| Monoisotopic Mass | 520.22095 Da |
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| IUPAC Name | N-(5-hydroxy-5-{6-[(2-hydroxy-5-oxocyclopent-1-en-1-yl)carbamoyl]hexa-1,3,5-trien-1-yl}-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)-9-methyldeca-2,4,6-trienamide |
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| Traditional Name | N-(5-hydroxy-5-{6-[(2-hydroxy-5-oxocyclopent-1-en-1-yl)carbamoyl]hexa-1,3,5-trien-1-yl}-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)-9-methyldeca-2,4,6-trienamide |
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| CAS Registry Number | Not Available |
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| SMILES | CC(C)CC=CC=CC=CC(=O)NC1=CC(O)(C=CC=CC=CC(=O)NC2=C(O)CCC2=O)C2OC2C1=O |
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| InChI Identifier | InChI=1S/C29H32N2O7/c1-19(2)12-8-4-3-5-9-13-23(34)30-20-18-29(37,28-27(38-28)26(20)36)17-11-7-6-10-14-24(35)31-25-21(32)15-16-22(25)33/h3-11,13-14,17-19,27-28,32,37H,12,15-16H2,1-2H3,(H,30,34)(H,31,35) |
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| InChI Key | GLLPHENDWDLKRH-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 | Not Available |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. |
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| Kingdom | Organic compounds |
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| Super Class | Organic oxygen compounds |
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| Class | Organooxygen compounds |
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| Sub Class | Carbonyl compounds |
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| Direct Parent | Cyclohexenones |
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| Alternative Parents | |
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| Substituents | - Cyclohexenone
- N-acyl-amine
- Tertiary alcohol
- Vinylogous acid
- Carboxamide group
- Secondary carboxylic acid amide
- Carboximidic acid
- Carboximidic acid derivative
- Carboxylic acid derivative
- Dialkyl ether
- Oxirane
- Ether
- Organoheterocyclic compound
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Oxacycle
- Organonitrogen compound
- Hydrocarbon derivative
- Organic nitrogen compound
- Alcohol
- Organic oxide
- Aliphatic heteropolycyclic compound
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| Molecular Framework | Aliphatic 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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