| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-12 15:29:45 UTC |
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| Updated at | 2022-09-12 15:29:45 UTC |
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| NP-MRD ID | NP0330292 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (1r,3ar,5ar,6r,7s,9r,9as,10r,11ar)-7,9-dihydroxy-10-methoxy-3a,6,9a,11a-tetramethyl-1-[(2r)-6-methylhept-5-en-2-yl]-4-oxo-1h,2h,3h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthrene-6-carboxylic acid |
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| Description | Fomitellic acid C is also known as fomitellate C. (1r,3ar,5ar,6r,7s,9r,9as,10r,11ar)-7,9-dihydroxy-10-methoxy-3a,6,9a,11a-tetramethyl-1-[(2r)-6-methylhept-5-en-2-yl]-4-oxo-1h,2h,3h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthrene-6-carboxylic acid is found in Vanderbylia fraxinea. Based on a literature review very few articles have been published on Fomitellic acid C. |
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| Structure | CO[C@@H]1C[C@]2(C)[C@H](CC[C@@]2(C)C2=C1[C@@]1(C)[C@H](O)C[C@H](O)[C@@](C)([C@@H]1CC2=O)C(O)=O)[C@H](C)CCC=C(C)C InChI=1S/C31H48O6/c1-17(2)10-9-11-18(3)19-12-13-28(4)25-20(32)14-22-30(6,26(25)21(37-8)16-29(19,28)5)23(33)15-24(34)31(22,7)27(35)36/h10,18-19,21-24,33-34H,9,11-16H2,1-8H3,(H,35,36)/t18-,19-,21-,22-,23-,24+,28+,29-,30-,31-/m1/s1 |
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| Synonyms | | Value | Source |
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| Fomitellate C | Generator |
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| Chemical Formula | C31H48O6 |
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| Average Mass | 516.7190 Da |
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| Monoisotopic Mass | 516.34509 Da |
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| IUPAC Name | (2S,3R,5S,6R,7R,11R,14R,15R,17R)-3,5-dihydroxy-17-methoxy-2,6,11,15-tetramethyl-14-[(2R)-6-methylhept-5-en-2-yl]-9-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-6-carboxylic acid |
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| Traditional Name | (2S,3R,5S,6R,7R,11R,14R,15R,17R)-3,5-dihydroxy-17-methoxy-2,6,11,15-tetramethyl-14-[(2R)-6-methylhept-5-en-2-yl]-9-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-6-carboxylic acid |
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| CAS Registry Number | Not Available |
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| SMILES | CO[C@@H]1C[C@]2(C)[C@H](CC[C@@]2(C)C2=C1[C@@]1(C)[C@H](O)C[C@H](O)[C@@](C)([C@@H]1CC2=O)C(O)=O)[C@H](C)CCC=C(C)C |
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| InChI Identifier | InChI=1S/C31H48O6/c1-17(2)10-9-11-18(3)19-12-13-28(4)25-20(32)14-22-30(6,26(25)21(37-8)16-29(19,28)5)23(33)15-24(34)31(22,7)27(35)36/h10,18-19,21-24,33-34H,9,11-16H2,1-8H3,(H,35,36)/t18-,19-,21-,22-,23-,24+,28+,29-,30-,31-/m1/s1 |
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| InChI Key | IDJOIVLQLLXEIY-LNCPFJTHSA-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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| 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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