Record Information |
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Version | 1.0 |
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Created at | 2020-09-23 02:00:08 UTC |
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Updated at | 2021-08-10 02:56:00 UTC |
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NP-MRD ID | NP0001649 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | RP-1551-1 |
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Provided By | NPAtlas |
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Description | (1S,10S,12S,14S,17R)-8-chloro-5-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dien-1-yl]-12-hydroxy-10,14-dimethyl-4,11,15-trioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]Heptadeca-2,5,7-triene-9,16-dione belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety. RP-1551-1 is found in Penicillium and Penicillium sp. SPC-21609. It was first documented in 1999 (PMID: 10348038). Based on a literature review very few articles have been published on (1S,10S,12S,14S,17R)-8-chloro-5-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dien-1-yl]-12-hydroxy-10,14-dimethyl-4,11,15-trioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]Heptadeca-2,5,7-triene-9,16-dione. |
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Structure | [H]O[C@@]12O[C@@]3(C(=O)C(Cl)=C4C([H])=C(OC([H])=C4[C@]3([H])[C@@]1([H])C(=O)O[C@@]([H])(C([H])([H])[H])C2([H])[H])C(\[H])=C(/[H])\C(=C(\[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])\C([H])([H])[H])C([H])([H])[H] InChI=1S/C25H29ClO6/c1-6-13(2)9-14(3)7-8-16-10-17-18(12-30-16)19-20-23(28)31-15(4)11-25(20,29)32-24(19,5)22(27)21(17)26/h7-10,12-13,15,19-20,29H,6,11H2,1-5H3/b8-7+,14-9+/t13-,15-,19+,20-,24-,25-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C25H29ClO6 |
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Average Mass | 460.9500 Da |
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Monoisotopic Mass | 460.16527 Da |
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IUPAC Name | (1S,10S,12S,14S,17R)-8-chloro-5-[(1E,5S)-3,5-dimethylhepta-1,3-dien-1-yl]-12-hydroxy-10,14-dimethyl-4,11,15-trioxatetracyclo[8.7.0.0^{2,7}.0^{12,17}]heptadeca-2,5,7-triene-9,16-dione |
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Traditional Name | (1S,10S,12S,14S,17R)-8-chloro-5-[(1E,5S)-3,5-dimethylhepta-1,3-dien-1-yl]-12-hydroxy-10,14-dimethyl-4,11,15-trioxatetracyclo[8.7.0.0^{2,7}.0^{12,17}]heptadeca-2,5,7-triene-9,16-dione |
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CAS Registry Number | Not Available |
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SMILES | [H]O[C@@]12O[C@@]3(C(=O)C(Cl)=C4C([H])=C(OC([H])=C4[C@]3([H])[C@@]1([H])C(=O)O[C@@]([H])(C([H])([H])[H])C2([H])[H])C(\[H])=C(/[H])\C(=C(\[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])\C([H])([H])[H])C([H])([H])[H] |
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InChI Identifier | InChI=1S/C25H29ClO6/c1-6-13(2)9-14(3)7-8-16-10-17-18(12-30-16)19-20-23(28)31-15(4)11-25(20,29)32-24(19,5)22(27)21(17)26/h7-10,12-13,15,19-20,29H,6,11H2,1-5H3/b8-7+,14-9+/t13-,15-,19+,20-,24-,25-/m0/s1 |
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InChI Key | ICFWHHFUXCQUBQ-SYMYOLTFSA-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 delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Lactones |
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Sub Class | Delta valerolactones |
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Direct Parent | Delta valerolactones |
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Alternative Parents | |
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Substituents | - Delta valerolactone
- Delta_valerolactone
- Cyclohexenone
- Oxane
- Pyran
- Alpha-haloketone
- Alpha-chloroketone
- Oxolane
- Carboxylic acid ester
- Hemiacetal
- Ketone
- Chloroalkene
- Oxacycle
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Vinyl chloride
- Vinyl halide
- Haloalkene
- Hydrocarbon derivative
- Organooxygen compound
- Organochloride
- Organohalogen compound
- Organic oxide
- Carbonyl group
- Organic oxygen compound
- 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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