Record Information |
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Version | 1.0 |
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Created at | 2021-06-20 19:24:55 UTC |
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Updated at | 2021-06-30 00:07:41 UTC |
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NP-MRD ID | NP0036171 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 4beta,10alpha-dihydroxy-5alphaH-guai-1(2),11(13)-dien-12,8alpha-olide |
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Provided By | JEOL Database |
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Description | 4Beta,10alpha-dihydroxy-5alphaH-guai-1(2),11(13)-dien-12,8alpha-olide is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. 4beta,10alpha-dihydroxy-5alphaH-guai-1(2),11(13)-dien-12,8alpha-olide is found in Carpesium faberi and Inula hupehensis. It was first documented in 2011 (PMID: 21894898). Based on a literature review very few articles have been published on 4beta,10alpha-dihydroxy-5alphaH-guai-1(2),11(13)-dien-12,8alpha-olide (PMID: 25993354). |
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Structure | [H]O[C@@]1(C([H])([H])[H])C([H])([H])C([H])=C2[C@@]1([H])C([H])([H])[C@]1([H])C(=C([H])[H])C(=O)O[C@@]1([H])C([H])([H])[C@]2(O[H])C([H])([H])[H] InChI=1S/C15H20O4/c1-8-9-6-11-10(4-5-14(11,2)17)15(3,18)7-12(9)19-13(8)16/h4,9,11-12,17-18H,1,5-7H2,2-3H3/t9-,11-,12+,14+,15-/m1/s1 |
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Synonyms | Value | Source |
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4b,10a-Dihydroxy-5alphah-guai-1(2),11(13)-dien-12,8a-olide | Generator | 4Β,10α-dihydroxy-5alphah-guai-1(2),11(13)-dien-12,8α-olide | Generator | 4,10-DGO CPD | MeSH |
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Chemical Formula | C15H20O4 |
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Average Mass | 264.3210 Da |
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Monoisotopic Mass | 264.13616 Da |
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IUPAC Name | (3aR,4aR,5S,8R,9aS)-5,8-dihydroxy-5,8-dimethyl-3-methylidene-2H,3H,3aH,4H,4aH,5H,6H,8H,9H,9aH-azuleno[6,5-b]furan-2-one |
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Traditional Name | (3aR,4aR,5S,8R,9aS)-5,8-dihydroxy-5,8-dimethyl-3-methylidene-3aH,4H,4aH,6H,9H,9aH-azuleno[6,5-b]furan-2-one |
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CAS Registry Number | Not Available |
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SMILES | [H]O[C@@]1(C([H])([H])[H])C([H])([H])C([H])=C2[C@@]1([H])C([H])([H])[C@]1([H])C(=C([H])[H])C(=O)O[C@@]1([H])C([H])([H])[C@]2(O[H])C([H])([H])[H] |
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InChI Identifier | InChI=1S/C15H20O4/c1-8-9-6-11-10(4-5-14(11,2)17)15(3,18)7-12(9)19-13(8)16/h4,9,11-12,17-18H,1,5-7H2,2-3H3/t9-,11-,12+,14+,15-/m1/s1 |
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InChI Key | SKXYOUKPVUIPFP-HTZLXXLYSA-N |
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Experimental Spectra |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 500 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Predicted Spectra |
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| Not Available | 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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Classification | Not classified |
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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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