Record Information |
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Version | 1.0 |
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Created at | 2020-12-09 02:55:14 UTC |
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Updated at | 2021-07-15 16:52:55 UTC |
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NP-MRD ID | NP0005763 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Decaturin C |
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Provided By | NPAtlas |
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Description | Decaturin C belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. Decaturin C is found in Penicillium and Penicillium thiersii. It was first documented in 2005 (PMID: 15787428). Based on a literature review very few articles have been published on decaturin C. |
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Structure | [H]O[C@]12OC([H])([H])[C@@]3(C([H])([H])C1([H])[H])[C@@]1([H])C([H])([H])C([H])=C(C([H])([H])[H])[C@]4(OC5=C(C(=O)OC(=C5[H])C5=C([H])C([H])=C([H])N=C5[H])C4([H])[H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])C2(C([H])([H])[H])C([H])([H])[H] InChI=1S/C30H35NO5/c1-18-7-8-24-27(4,10-9-23-26(2,3)30(33)12-11-28(23,24)17-34-30)29(18)15-20-22(36-29)14-21(35-25(20)32)19-6-5-13-31-16-19/h5-7,13-14,16,23-24,33H,8-12,15,17H2,1-4H3/t23-,24-,27+,28+,29-,30-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C30H35NO5 |
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Average Mass | 489.6120 Da |
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Monoisotopic Mass | 489.25152 Da |
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IUPAC Name | (1'S,2S,2'R,7'R,10'R,12'S)-12'-hydroxy-5',7',11',11'-tetramethyl-6-(pyridin-3-yl)-3,4-dihydro-13'-oxaspiro[furo[3,2-c]pyran-2,6'-tetracyclo[10.2.2.0^{1,10}.0^{2,7}]hexadecan]-4'-en-4-one |
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Traditional Name | (1'S,2S,2'R,7'R,10'R,12'S)-12'-hydroxy-5',7',11',11'-tetramethyl-6-(pyridin-3-yl)-3H-13'-oxaspiro[furo[3,2-c]pyran-2,6'-tetracyclo[10.2.2.0^{1,10}.0^{2,7}]hexadecan]-4'-en-4-one |
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CAS Registry Number | Not Available |
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SMILES | CC1=CC[C@H]2[C@@](C)(CC[C@H]3C(C)(C)[C@]4(O)CC[C@]23CO4)[C@]11CC2=C(O1)C=C(OC2=O)C1=CN=CC=C1 |
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InChI Identifier | InChI=1S/C30H35NO5/c1-18-7-8-24-27(4,10-9-23-26(2,3)30(33)12-11-28(23,24)17-34-30)29(18)15-20-22(36-29)14-21(35-25(20)32)19-6-5-13-31-16-19/h5-7,13-14,16,23-24,33H,8-12,15,17H2,1-4H3/t23-,24-,27+,28+,29-,30-/m0/s1 |
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InChI Key | VVYVYDOUCPUFSI-XHVWOXFNSA-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 naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Naphthopyrans |
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Sub Class | Not Available |
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Direct Parent | Naphthopyrans |
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Alternative Parents | |
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Substituents | - Naphthopyran
- Naphthalene
- Alkyl aryl ether
- Pyranone
- Oxane
- Pyran
- Pyridine
- Cyclic alcohol
- Heteroaromatic compound
- Vinylogous ester
- Hemiacetal
- Lactone
- Ether
- Oxacycle
- Azacycle
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Organic oxide
- Organopnictogen compound
- Organic nitrogen compound
- Organic oxygen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic 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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