Record Information |
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Version | 1.0 |
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Created at | 2020-12-09 00:39:15 UTC |
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Updated at | 2021-07-15 16:46:16 UTC |
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NP-MRD ID | NP0003375 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Mangicol C |
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Provided By | NPAtlas |
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Description | (2S)-2,4-dihydroxy-1-[(1R,2S,5S,6R,7R,10R,13S,15R)-15-hydroxy-2,7,10,13-tetramethyltetracyclo[10.3.0.0¹,⁵.0⁶,¹⁰]Pentadec-11-en-7-yl]-4-methylpentan-3-one belongs to the class of organic compounds known as iridoids and derivatives. These are monoterpenes containing a skeleton structurally characterized by the presence of a cylopentane fused to a pyran ( forming a 4,7-dimethylcyclopenta[c]pyran), or a derivative where the pentane moiety is open. Mangicol C is found in Fusarium heterosporum. It was first documented in 2000 (PMID: 10956462). Based on a literature review very few articles have been published on (2S)-2,4-dihydroxy-1-[(1R,2S,5S,6R,7R,10R,13S,15R)-15-hydroxy-2,7,10,13-tetramethyltetracyclo[10.3.0.0¹,⁵.0⁶,¹⁰]Pentadec-11-en-7-yl]-4-methylpentan-3-one. |
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Structure | [H]O[C@]([H])(C(=O)C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(C([H])=C3[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@@]33[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])[C@]12[H])C([H])([H])[H] InChI=1S/C25H40O4/c1-14-11-19(27)25-15(2)7-8-16(25)20-23(5,12-17(14)25)9-10-24(20,6)13-18(26)21(28)22(3,4)29/h12,14-16,18-20,26-27,29H,7-11,13H2,1-6H3/t14-,15-,16-,18-,19+,20-,23+,24+,25+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C25H40O4 |
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Average Mass | 404.5910 Da |
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Monoisotopic Mass | 404.29266 Da |
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IUPAC Name | (2S)-2,4-dihydroxy-1-[(1R,2S,5S,6R,7R,10R,13S,15R)-15-hydroxy-2,7,10,13-tetramethyltetracyclo[10.3.0.0^{1,5}.0^{6,10}]pentadec-11-en-7-yl]-4-methylpentan-3-one |
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Traditional Name | (2S)-2,4-dihydroxy-1-[(1R,2S,5S,6R,7R,10R,13S,15R)-15-hydroxy-2,7,10,13-tetramethyltetracyclo[10.3.0.0^{1,5}.0^{6,10}]pentadec-11-en-7-yl]-4-methylpentan-3-one |
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CAS Registry Number | Not Available |
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SMILES | C[C@H]1C[C@@H](O)[C@]23[C@@H](C)CC[C@H]2[C@@H]2[C@@](C)(C[C@H](O)C(=O)C(C)(C)O)CC[C@]2(C)C=C13 |
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InChI Identifier | InChI=1S/C25H40O4/c1-14-11-19(27)25-15(2)7-8-16(25)20-23(5,12-17(14)25)9-10-24(20,6)13-18(26)21(28)22(3,4)29/h12,14-16,18-20,26-27,29H,7-11,13H2,1-6H3/t14-,15-,16-,18-,19+,20-,23+,24+,25+/m0/s1 |
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InChI Key | IDMQOGKKDALVSS-DPCGLICRSA-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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 iridoids and derivatives. These are monoterpenes containing a skeleton structurally characterized by the presence of a cylopentane fused to a pyran ( forming a 4,7-dimethylcyclopenta[c]pyran), or a derivative where the pentane moiety is open. |
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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 | Monoterpenoids |
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Direct Parent | Iridoids and derivatives |
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Alternative Parents | |
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Substituents | - 11-noriridane monoterpenoid
- Monosaccharide
- Acyloin
- Tertiary alcohol
- Cyclic alcohol
- Alpha-hydroxy ketone
- Secondary alcohol
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic 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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