Record Information |
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Version | 2.0 |
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Created at | 2020-12-09 03:21:15 UTC |
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Updated at | 2021-07-15 16:54:23 UTC |
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NP-MRD ID | NP0006297 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Hirsutenol F |
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Provided By | NPAtlas |
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Description | Hirsutenol F belongs to the class of organic compounds known as thiepanes. These are organic compounds containing a heptane ring in which one carbon atom is replaced by a sulfur atom. Hirsutenol F is found in Stereum hirsutum. It was first documented in 2006 (PMID: 16629412). Based on a literature review very few articles have been published on Hirsutenol F. |
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Structure | [H]O[C@@]1([H])C2=C(C(=O)C1(C([H])([H])[H])C([H])([H])[H])[C@]1([H])SC([H])([H])[C@@]3([H])C(=O)C([H])([H])[C@]1(O[H])[C@@]23C([H])([H])[H] InChI=1S/C15H18O4S/c1-13(2)10(17)8-9(11(13)18)14(3)6-5-20-12(8)15(14,19)4-7(6)16/h6,11-12,18-19H,4-5H2,1-3H3/t6-,11-,12-,14+,15+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C15H18O4S |
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Average Mass | 294.3700 Da |
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Monoisotopic Mass | 294.09258 Da |
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IUPAC Name | (1S,2R,4S,8S,11R)-1,4-dihydroxy-2,5,5-trimethyl-9-thiatetracyclo[6.5.0.0^{2,11}.0^{3,7}]tridec-3(7)-ene-6,12-dione |
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Traditional Name | (1S,2R,4S,8S,11R)-1,4-dihydroxy-2,5,5-trimethyl-9-thiatetracyclo[6.5.0.0^{2,11}.0^{3,7}]tridec-3(7)-ene-6,12-dione |
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CAS Registry Number | Not Available |
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SMILES | CC1(C)[C@@H](O)C2=C([C@@H]3SC[C@H]4C(=O)C[C@]3(O)[C@@]24C)C1=O |
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InChI Identifier | InChI=1S/C15H18O4S/c1-13(2)10(17)8-9(11(13)18)14(3)6-5-20-12(8)15(14,19)4-7(6)16/h6,11-12,18-19H,4-5H2,1-3H3/t6-,11-,12-,14+,15+/m0/s1 |
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InChI Key | GSBPJFCNHGZLDL-ICSNXEHTSA-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 thiepanes. These are organic compounds containing a heptane ring in which one carbon atom is replaced by a sulfur atom. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Thiepanes |
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Sub Class | Not Available |
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Direct Parent | Thiepanes |
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Alternative Parents | |
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Substituents | - Thiepane
- Thiane
- Tertiary alcohol
- Cyclic alcohol
- Secondary alcohol
- Ketone
- Dialkylthioether
- Thioether
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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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