Record Information |
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Version | 1.0 |
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Created at | 2022-04-29 05:05:31 UTC |
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Updated at | 2022-04-29 05:05:31 UTC |
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NP-MRD ID | NP0084327 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Pelargoniin C |
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Description | Pelargoniin C is found in Pelargonium reniforme. Based on a literature review very few articles have been published on (1S,17R,18S,20R,21R)-4,6,7,11,12,21-hexahydroxy-20-(hydroxymethyl)-3,15-dioxo-2,16,19,22-tetraoxapentacyclo[15.3.1.1⁷,¹⁰.0⁴,⁸.0⁹,¹⁴]Docosa-9,11,13-trien-18-yl 3,4,5-trihydroxybenzoate. |
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Structure | [H][C@@]1(O)[C@]2([H])OC(=O)C3(O)CC(O)C4(O)OC5=C(C34)C(=CC(O)=C5O)C(=O)O[C@@]1([H])[C@H](OC(=O)C1=CC(O)=C(O)C(O)=C1)O[C@@H]2CO InChI=1S/C26H24O18/c27-5-11-17-16(34)19(23(40-11)43-21(35)6-1-8(28)14(32)9(29)2-6)41-22(36)7-3-10(30)15(33)18-13(7)20-25(38,24(37)42-17)4-12(31)26(20,39)44-18/h1-3,11-12,16-17,19-20,23,27-34,38-39H,4-5H2/t11-,12?,16-,17-,19-,20?,23+,25?,26?/m1/s1 |
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Synonyms | Value | Source |
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(1S,17R,18S,20R,21R)-4,6,7,11,12,21-Hexahydroxy-20-(hydroxymethyl)-3,15-dioxo-2,16,19,22-tetraoxapentacyclo[15.3.1.1,.0,.0,]docosa-9,11,13-trien-18-yl 3,4,5-trihydroxybenzoic acid | Generator |
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Chemical Formula | C26H24O18 |
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Average Mass | 624.4600 Da |
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Monoisotopic Mass | 624.09626 Da |
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IUPAC Name | (1S,17R,18S,20R,21R)-4,6,7,11,12,21-hexahydroxy-20-(hydroxymethyl)-3,15-dioxo-2,16,19,22-tetraoxapentacyclo[15.3.1.1^{7,10}.0^{4,8}.0^{9,14}]docosa-9,11,13-trien-18-yl 3,4,5-trihydroxybenzoate |
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Traditional Name | (1S,17R,18S,20R,21R)-4,6,7,11,12,21-hexahydroxy-20-(hydroxymethyl)-3,15-dioxo-2,16,19,22-tetraoxapentacyclo[15.3.1.1^{7,10}.0^{4,8}.0^{9,14}]docosa-9,11,13-trien-18-yl 3,4,5-trihydroxybenzoate |
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CAS Registry Number | Not Available |
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SMILES | [H][C@@]1(O)[C@]2([H])OC(=O)C3(O)CC(O)C4(O)OC5=C(C34)C(=CC(O)=C5O)C(=O)O[C@@]1([H])[C@H](OC(=O)C1=CC(O)=C(O)C(O)=C1)O[C@@H]2CO |
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InChI Identifier | InChI=1S/C26H24O18/c27-5-11-17-16(34)19(23(40-11)43-21(35)6-1-8(28)14(32)9(29)2-6)41-22(36)7-3-10(30)15(33)18-13(7)20-25(38,24(37)42-17)4-12(31)26(20,39)44-18/h1-3,11-12,16-17,19-20,23,27-34,38-39H,4-5H2/t11-,12?,16-,17-,19-,20?,23+,25?,26?/m1/s1 |
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InChI Key | OPDCHSHIPIOYPU-OEHAGQMBSA-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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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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