| Record Information |
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| Version | 2.0 |
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| Created at | 2021-01-06 01:50:51 UTC |
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| Updated at | 2021-07-15 17:24:19 UTC |
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| NP-MRD ID | NP0017011 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Harzianone |
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| Provided By | NPAtlas |
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| Description | Hardianone belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. Harzianone is found in Trichoderma sp. Harzianone was first documented in 2017 (PMID: 28944564). Based on a literature review very few articles have been published on Hardianone. |
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| Structure | [H]C([H])([H])C1=C2C(=O)C([H])([H])[C@@]2(C([H])([H])[H])[C@]2([H])C([H])([H])[C@]3([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]2(C([H])([H])C1([H])[H])C3(C([H])([H])[H])C([H])([H])[H] InChI=1S/C20H30O/c1-12-8-9-20-13(2)6-7-14(18(20,3)4)10-16(20)19(5)11-15(21)17(12)19/h13-14,16H,6-11H2,1-5H3/t13-,14+,16+,19+,20-/m1/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C20H30O |
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| Average Mass | 286.4590 Da |
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| Monoisotopic Mass | 286.22967 Da |
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| IUPAC Name | (1R,8S,9S,11S,14R)-4,8,14,15,15-pentamethyltetracyclo[9.3.1.0^{1,9}.0^{5,8}]pentadec-4-en-6-one |
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| Traditional Name | (1R,8S,9S,11S,14R)-4,8,14,15,15-pentamethyltetracyclo[9.3.1.0^{1,9}.0^{5,8}]pentadec-4-en-6-one |
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| CAS Registry Number | Not Available |
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| SMILES | C[C@@H]1CC[C@H]2C[C@H]3[C@]4(C)CC(=O)C4=C(C)CC[C@@]13C2(C)C |
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| InChI Identifier | InChI=1S/C20H30O/c1-12-8-9-20-13(2)6-7-14(18(20,3)4)10-16(20)19(5)11-15(21)17(12)19/h13-14,16H,6-11H2,1-5H3/t13-,14+,16+,19+,20-/m1/s1 |
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| InChI Key | ACGJQDXMQVADJC-CJRNAPGESA-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 ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. |
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| Kingdom | Organic compounds |
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| Super Class | Organic oxygen compounds |
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| Class | Organooxygen compounds |
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| Sub Class | Carbonyl compounds |
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| Direct Parent | Ketones |
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| Alternative Parents | |
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| Substituents | - Ketone
- Organic oxide
- Hydrocarbon derivative
- 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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