Record Information |
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Version | 2.0 |
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Created at | 2022-09-05 21:00:28 UTC |
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Updated at | 2022-09-05 21:00:29 UTC |
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NP-MRD ID | NP0219871 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (3r,5s,6s,7s)-3-[(2s,2'r,3'r,4s,5s,5'r)-5'-ethyl-2'-hydroxy-5'-[(1s)-1-hydroxybutyl]-2,3',4-trimethyl-[2,2'-bioxolan]-5-yl]-7-[(2r,3s,4r,5s,6s)-3-ethyl-4,6-dihydroxy-5-methyl-6-propyloxan-2-yl]-6-hydroxy-5-methyloctan-4-one |
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Description | Inostamycin C belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. Based on a literature review very few articles have been published on Inostamycin C. |
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Structure | CCC[C@H](O)[C@@]1(CC)C[C@@H](C)[C@@](O)(O1)[C@]1(C)C[C@H](C)[C@H](O1)[C@@H](CC)C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@H]1O[C@@](O)(CCC)[C@@H](C)[C@H](O)[C@@H]1CC InChI=1S/C37H68O9/c1-12-17-28(38)35(16-5)20-22(7)37(43,46-35)34(11)19-21(6)32(44-34)26(14-3)30(40)23(8)29(39)24(9)33-27(15-4)31(41)25(10)36(42,45-33)18-13-2/h21-29,31-33,38-39,41-43H,12-20H2,1-11H3/t21-,22+,23-,24-,25-,26-,27-,28-,29+,31-,32-,33+,34-,35+,36-,37+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C37H68O9 |
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Average Mass | 656.9420 Da |
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Monoisotopic Mass | 656.48633 Da |
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IUPAC Name | (3R,5S,6S,7S)-3-[(2S,2'R,3'R,4S,5S,5'R)-5'-ethyl-2'-hydroxy-5'-[(1S)-1-hydroxybutyl]-2,3',4-trimethyl-[2,2'-bioxolane]-5-yl]-7-[(2R,3S,4R,5S,6S)-3-ethyl-4,6-dihydroxy-5-methyl-6-propyloxan-2-yl]-6-hydroxy-5-methyloctan-4-one |
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Traditional Name | (3R,5S,6S,7S)-3-[(2S,2'R,3'R,4S,5S,5'R)-5'-ethyl-2'-hydroxy-5'-[(1S)-1-hydroxybutyl]-2,3',4-trimethyl-[2,2'-bioxolane]-5-yl]-7-[(2R,3S,4R,5S,6S)-3-ethyl-4,6-dihydroxy-5-methyl-6-propyloxan-2-yl]-6-hydroxy-5-methyloctan-4-one |
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CAS Registry Number | Not Available |
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SMILES | CCC[C@H](O)[C@@]1(CC)C[C@@H](C)[C@@](O)(O1)[C@]1(C)C[C@H](C)[C@H](O1)[C@@H](CC)C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@H]1O[C@@](O)(CCC)[C@@H](C)[C@H](O)[C@@H]1CC |
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InChI Identifier | InChI=1S/C37H68O9/c1-12-17-28(38)35(16-5)20-22(7)37(43,46-35)34(11)19-21(6)32(44-34)26(14-3)30(40)23(8)29(39)24(9)33-27(15-4)31(41)25(10)36(42,45-33)18-13-2/h21-29,31-33,38-39,41-43H,12-20H2,1-11H3/t21-,22+,23-,24-,25-,26-,27-,28-,29+,31-,32-,33+,34-,35+,36-,37+/m0/s1 |
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InChI Key | MESKYLAOEVRSMC-ABUZYVMDSA-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 sesterterpenoids. These are terpenes composed of five consecutive isoprene units. |
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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 | Sesterterpenoids |
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Direct Parent | Sesterterpenoids |
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Alternative Parents | |
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Substituents | - Sesterterpenoid
- Terpene glycoside
- Fatty alcohol
- Beta-hydroxy ketone
- Fatty acyl
- Oxane
- Oxolane
- Hemiacetal
- Ketone
- Secondary alcohol
- Dialkyl ether
- Ether
- Oxacycle
- Organoheterocyclic compound
- Organic oxide
- Alcohol
- Hydrocarbon derivative
- Organic oxygen compound
- Organooxygen compound
- Carbonyl group
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic 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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