Record Information |
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Version | 2.0 |
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Created at | 2022-09-10 00:43:49 UTC |
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Updated at | 2022-09-10 00:43:49 UTC |
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NP-MRD ID | NP0292955 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2r,5r,6s,9r,13s,15s)-6-[(2e,4r,5r)-4,5-dihydroxyhex-2-en-2-yl]-15-hydroxy-5-methyltetracyclo[11.4.1.0²,¹⁰.0⁵,⁹]octadeca-1(17),10-dien-12-one |
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Description | (2R,5R,6S,9R,13S,15S)-6-[(2E,4R,5R)-4,5-dihydroxyhex-2-en-2-yl]-15-hydroxy-5-methyltetracyclo[11.4.1.0²,¹⁰.0⁵,⁹]Octadeca-1(17),10-dien-12-one belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). (2r,5r,6s,9r,13s,15s)-6-[(2e,4r,5r)-4,5-dihydroxyhex-2-en-2-yl]-15-hydroxy-5-methyltetracyclo[11.4.1.0²,¹⁰.0⁵,⁹]octadeca-1(17),10-dien-12-one is found in Penicillium citrinum. Based on a literature review very few articles have been published on (2R,5R,6S,9R,13S,15S)-6-[(2E,4R,5R)-4,5-dihydroxyhex-2-en-2-yl]-15-hydroxy-5-methyltetracyclo[11.4.1.0²,¹⁰.0⁵,⁹]Octadeca-1(17),10-dien-12-one. |
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Structure | C[C@@H](O)[C@H](O)\C=C(/C)[C@@H]1CC[C@H]2C3=CC(=O)[C@@H]4C[C@@H](O)CC=C(C4)[C@H]3CC[C@]12C InChI=1S/C25H36O4/c1-14(10-23(28)15(2)26)21-6-7-22-20-13-24(29)17-11-16(4-5-18(27)12-17)19(20)8-9-25(21,22)3/h4,10,13,15,17-19,21-23,26-28H,5-9,11-12H2,1-3H3/b14-10+/t15-,17+,18+,19-,21+,22+,23-,25-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C25H36O4 |
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Average Mass | 400.5590 Da |
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Monoisotopic Mass | 400.26136 Da |
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IUPAC Name | (2R,5R,6S,9R,13S,15S)-6-[(2E,4R,5R)-4,5-dihydroxyhex-2-en-2-yl]-15-hydroxy-5-methyltetracyclo[11.4.1.0^{2,10}.0^{5,9}]octadeca-1(17),10-dien-12-one |
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Traditional Name | (2R,5R,6S,9R,13S,15S)-6-[(2E,4R,5R)-4,5-dihydroxyhex-2-en-2-yl]-15-hydroxy-5-methyltetracyclo[11.4.1.0^{2,10}.0^{5,9}]octadeca-1(17),10-dien-12-one |
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CAS Registry Number | Not Available |
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SMILES | C[C@@H](O)[C@H](O)\C=C(/C)[C@@H]1CC[C@H]2C3=CC(=O)[C@@H]4C[C@@H](O)CC=C(C4)[C@H]3CC[C@]12C |
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InChI Identifier | InChI=1S/C25H36O4/c1-14(10-23(28)15(2)26)21-6-7-22-20-13-24(29)17-11-16(4-5-18(27)12-17)19(20)8-9-25(21,22)3/h4,10,13,15,17-19,21-23,26-28H,5-9,11-12H2,1-3H3/b14-10+/t15-,17+,18+,19-,21+,22+,23-,25-/m1/s1 |
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InChI Key | HDGOYEAHQQCXLC-LDLCYIGYSA-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 | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). |
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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 | Alcohols and polyols |
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Direct Parent | Secondary alcohols |
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Alternative Parents | |
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Substituents | - Secondary alcohol
- Ketone
- Organic oxide
- Hydrocarbon derivative
- Carbonyl group
- 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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