Record Information |
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Version | 1.0 |
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Created at | 2022-09-02 08:51:11 UTC |
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Updated at | 2022-09-02 08:51:12 UTC |
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NP-MRD ID | NP0152385 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (5r,6r,6as,7r,8r,8as,9s,10r,11s)-9-(furan-3-yl)-7,10,11-trihydroxy-5-[(2-hydroxy-3-methylbutanoyl)oxy]-6-[(4r,5s)-5-hydroxy-5-methyl-2-oxooxan-4-yl]-6,8a-dimethyl-3-oxo-1h,4h,5h,6ah,7h,8h,9h,10h,11h-indeno[4,5-c]oxocin-8-yl 2-hydroxy-3-methylbutanoate |
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Description | DYSOXYLUMOLIDE B belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. It was first documented in 2022 (PMID: 36049892). Based on a literature review a significant number of articles have been published on DYSOXYLUMOLIDE B (PMID: 36049848) (PMID: 36049845) (PMID: 36049817) (PMID: 36049782). |
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Structure | CC(C)C(O)C(=O)O[C@H]1[C@H](O)[C@H]2C(COC(=O)C[C@@H](OC(=O)C(O)C(C)C)[C@@]2(C)[C@H]2CC(=O)OC[C@@]2(C)O)=C2[C@H](O)[C@H](O)[C@@H](C3=COC=C3)[C@]12C InChI=1S/C36H50O15/c1-15(2)26(39)32(44)50-20-11-22(38)48-13-18-24-29(42)28(41)23(17-8-9-47-12-17)36(24,7)31(51-33(45)27(40)16(3)4)30(43)25(18)35(20,6)19-10-21(37)49-14-34(19,5)46/h8-9,12,15-16,19-20,23,25-31,39-43,46H,10-11,13-14H2,1-7H3/t19-,20+,23+,25+,26?,27?,28+,29-,30+,31-,34+,35+,36-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C36H50O15 |
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Average Mass | 722.7810 Da |
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Monoisotopic Mass | 722.31497 Da |
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IUPAC Name | (5R,6R,6aS,7R,8R,8aS,9R,10R,11S)-9-(furan-3-yl)-7,10,11-trihydroxy-5-[(2-hydroxy-3-methylbutanoyl)oxy]-6-[(4R,5S)-5-hydroxy-5-methyl-2-oxooxan-4-yl]-6,8a-dimethyl-3-oxo-1H,3H,4H,5H,6H,6aH,7H,8H,8aH,9H,10H,11H-indeno[4,5-c]oxocin-8-yl 2-hydroxy-3-methylbutanoate |
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Traditional Name | (5R,6R,6aS,7R,8R,8aS,9R,10R,11S)-9-(furan-3-yl)-7,10,11-trihydroxy-5-[(2-hydroxy-3-methylbutanoyl)oxy]-6-[(4R,5S)-5-hydroxy-5-methyl-2-oxooxan-4-yl]-6,8a-dimethyl-3-oxo-1H,4H,5H,6aH,7H,8H,9H,10H,11H-indeno[4,5-c]oxocin-8-yl 2-hydroxy-3-methylbutanoate |
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CAS Registry Number | Not Available |
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SMILES | CC(C)C(O)C(=O)O[C@H]1[C@H](O)[C@H]2C(COC(=O)C[C@@H](OC(=O)C(O)C(C)C)[C@@]2(C)[C@H]2CC(=O)OC[C@@]2(C)O)=C2[C@H](O)[C@H](O)[C@@H](C3=COC=C3)[C@]12C |
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InChI Identifier | InChI=1S/C36H50O15/c1-15(2)26(39)32(44)50-20-11-22(38)48-13-18-24-29(42)28(41)23(17-8-9-47-12-17)36(24,7)31(51-33(45)27(40)16(3)4)30(43)25(18)35(20,6)19-10-21(37)49-14-34(19,5)46/h8-9,12,15-16,19-20,23,25-31,39-43,46H,10-11,13-14H2,1-7H3/t19-,20+,23+,25+,26?,27?,28+,29-,30+,31-,34+,35+,36-/m0/s1 |
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InChI Key | OSFKSHHBTMTSNU-KPXQBTEXSA-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 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
- Oxocin
- Delta valerolactone
- Fatty acid ester
- Delta_valerolactone
- Fatty acyl
- Oxane
- Heteroaromatic compound
- Cyclic alcohol
- Tertiary alcohol
- Furan
- Carboxylic acid ester
- Secondary alcohol
- Lactone
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Carbonyl group
- Alcohol
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxygen compound
- 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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