Record Information |
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Version | 2.0 |
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Created at | 2022-09-10 04:43:21 UTC |
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Updated at | 2022-09-10 04:43:22 UTC |
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NP-MRD ID | NP0295632 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | [(6-{[(9e,15e)-5-(6-ethyl-5-hydroxy-4-methyl-7-oxononan-2-yl)-1,7-dihydroxy-6,8,16,18-tetramethyl-3-oxo-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-11-yl]oxy}-3-hydroxy-2-methyloxan-4-yl)oxy]methanimidic acid |
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Description | 97430-31-4 Belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. Based on a literature review very few articles have been published on 97430-31-4. |
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Structure | CCC(C(O)C(C)CC(C)C1OC(=O)CC2(O)CC=C(C)C(O2)\C(C)=C\CCCC(OC2CC(OC(O)=N)C(O)C(C)O2)\C=C\C(C)C(O)C1C)C(=O)CC InChI=1S/C42H69NO12/c1-10-31(32(44)11-2)37(47)26(6)20-27(7)40-28(8)36(46)23(3)16-17-30(52-35-21-33(53-41(43)49)38(48)29(9)51-35)15-13-12-14-24(4)39-25(5)18-19-42(50,55-39)22-34(45)54-40/h14,16-18,23,26-31,33,35-40,46-48,50H,10-13,15,19-22H2,1-9H3,(H2,43,49)/b17-16+,24-14+ |
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Synonyms | Value | Source |
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Antibiotic X 14952b | MeSH |
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Chemical Formula | C42H69NO12 |
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Average Mass | 780.0090 Da |
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Monoisotopic Mass | 779.48198 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(O)C(C)CC(C)C1OC(=O)CC2(O)CC=C(C)C(O2)\C(C)=C\CCCC(OC2CC(OC(O)=N)C(O)C(C)O2)\C=C\C(C)C(O)C1C)C(=O)CC |
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InChI Identifier | InChI=1S/C42H69NO12/c1-10-31(32(44)11-2)37(47)26(6)20-27(7)40-28(8)36(46)23(3)16-17-30(52-35-21-33(53-41(43)49)38(48)29(9)51-35)15-13-12-14-24(4)39-25(5)18-19-42(50,55-39)22-34(45)54-40/h14,16-18,23,26-31,33,35-40,46-48,50H,10-13,15,19-22H2,1-9H3,(H2,43,49)/b17-16+,24-14+ |
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InChI Key | VNWFMKPKQQJGNF-QDWALMSXSA-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 diterpene lactones. These are diterpenoids containing a lactone moiety. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Terpene lactones |
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Direct Parent | Diterpene lactones |
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Alternative Parents | |
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Substituents | - Diterpene lactone
- Diterpenoid
- Macrolide
- Hexose monosaccharide
- Glycosyl compound
- O-glycosyl compound
- Beta-hydroxy ketone
- Monosaccharide
- Oxane
- Pyran
- Carbamic acid ester
- Secondary alcohol
- Lactone
- Ketone
- Carboxylic acid ester
- Hemiacetal
- Carboxylic acid derivative
- Acetal
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Oxacycle
- Organooxygen compound
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Hydrocarbon derivative
- Organonitrogen compound
- Carbonyl group
- Organic nitrogen compound
- Aldehyde
- Alcohol
- 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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