| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-12 15:27:15 UTC |
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| Updated at | 2022-09-12 15:27:16 UTC |
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| NP-MRD ID | NP0330271 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (1r,4s,5r,9s,10s,12r,13r,14s,16s)-16-hydroxy-5,9,13-trimethylpentacyclo[11.2.1.0¹,¹⁰.0⁴,⁹.0¹²,¹⁴]hexadecane-5-carboxylic acid |
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| Description | (1r,4s,5r,9s,10s,12r,13r,14s,16s)-16-hydroxy-5,9,13-trimethylpentacyclo[11.2.1.0¹,¹⁰.0⁴,⁹.0¹²,¹⁴]hexadecane-5-carboxylic acid is found in Xylopia aethiopica. Based on a literature review very few articles have been published on 15beta-Hydroxytrachyloban-18-oic acid. |
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| Structure | C[C@]12[C@H]3C[C@@]4(CC[C@H]5[C@@](C)(CCC[C@@]5(C)C(O)=O)[C@@H]4C[C@@H]13)[C@@H]2O InChI=1S/C20H30O3/c1-17-6-4-7-18(2,16(22)23)13(17)5-8-20-10-12-11(9-14(17)20)19(12,3)15(20)21/h11-15,21H,4-10H2,1-3H3,(H,22,23)/t11-,12+,13+,14+,15-,17-,18-,19-,20-/m1/s1 |
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| Synonyms | | Value | Source |
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| 15b-Hydroxytrachyloban-18-Oate | Generator | | 15b-Hydroxytrachyloban-18-Oic acid | Generator | | 15beta-Hydroxytrachyloban-18-Oate | Generator | | 15Β-hydroxytrachyloban-18-Oate | Generator | | 15Β-hydroxytrachyloban-18-Oic acid | Generator |
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| Chemical Formula | C20H30O3 |
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| Average Mass | 318.4570 Da |
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| Monoisotopic Mass | 318.21949 Da |
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| IUPAC Name | (1R,4S,5R,9S,10S,12R,13R,14S,16S)-16-hydroxy-5,9,13-trimethylpentacyclo[11.2.1.0^{1,10}.0^{4,9}.0^{12,14}]hexadecane-5-carboxylic acid |
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| Traditional Name | (1R,4S,5R,9S,10S,12R,13R,14S,16S)-16-hydroxy-5,9,13-trimethylpentacyclo[11.2.1.0^{1,10}.0^{4,9}.0^{12,14}]hexadecane-5-carboxylic acid |
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| CAS Registry Number | Not Available |
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| SMILES | C[C@]12[C@H]3C[C@@]4(CC[C@H]5[C@@](C)(CCC[C@@]5(C)C(O)=O)[C@@H]4C[C@@H]13)[C@@H]2O |
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| InChI Identifier | InChI=1S/C20H30O3/c1-17-6-4-7-18(2,16(22)23)13(17)5-8-20-10-12-11(9-14(17)20)19(12,3)15(20)21/h11-15,21H,4-10H2,1-3H3,(H,22,23)/t11-,12+,13+,14+,15-,17-,18-,19-,20-/m1/s1 |
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| InChI Key | MHVNHDYWKUKRRJ-UXFRUBCJSA-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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