Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 15:27:07 UTC |
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Updated at | 2022-09-12 15:27:07 UTC |
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NP-MRD ID | NP0330270 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1s,2r,4s,7s,8s,11r,12r,18s,19r,20s)-20-(acetyloxy)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.0²,⁴.0²,⁸.0¹²,¹⁸]icos-13-en-19-yl acetate |
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Description | 6Alpha-Acetoxybacunol acetate is also known as 6α-acetoxybacunol acetic acid. It was first documented in 2022 (PMID: 36130094). Based on a literature review a significant number of articles have been published on 6alpha-Acetoxybacunol acetate (PMID: 36129845) (PMID: 36129378) (PMID: 36129305) (PMID: 36127846). |
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Structure | CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@]2(C)[C@H](CC[C@@]3(C)[C@@H](OC(=O)[C@H]4O[C@@]234)C2=COC=C2)[C@@]2(C)C=CC(=O)OC(C)(C)[C@H]12 InChI=1S/C30H36O10/c1-15(31)36-20-21-26(3,4)39-19(33)9-11-27(21,5)18-8-12-28(6)22(17-10-13-35-14-17)38-25(34)24-30(28,40-24)29(18,7)23(20)37-16(2)32/h9-11,13-14,18,20-24H,8,12H2,1-7H3/t18-,20-,21+,22+,23-,24-,27-,28+,29+,30-/m1/s1 |
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Synonyms | Value | Source |
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6a-Acetoxybacunol acetate | Generator | 6a-Acetoxybacunol acetic acid | Generator | 6alpha-Acetoxybacunol acetic acid | Generator | 6Α-acetoxybacunol acetate | Generator | 6Α-acetoxybacunol acetic acid | Generator |
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Chemical Formula | C30H36O10 |
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Average Mass | 556.6080 Da |
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Monoisotopic Mass | 556.23085 Da |
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IUPAC Name | (1S,2R,4S,7R,8S,11R,12R,18S,19R,20S)-20-(acetyloxy)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.0^{2,4}.0^{2,8}.0^{12,18}]icos-13-en-19-yl acetate |
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Traditional Name | (1S,2R,4S,7R,8S,11R,12R,18S,19R,20S)-20-(acetyloxy)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.0^{2,4}.0^{2,8}.0^{12,18}]icos-13-en-19-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@]2(C)[C@H](CC[C@@]3(C)[C@@H](OC(=O)[C@H]4O[C@@]234)C2=COC=C2)[C@@]2(C)C=CC(=O)OC(C)(C)[C@H]12 |
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InChI Identifier | InChI=1S/C30H36O10/c1-15(31)36-20-21-26(3,4)39-19(33)9-11-27(21,5)18-8-12-28(6)22(17-10-13-35-14-17)38-25(34)24-30(28,40-24)29(18,7)23(20)37-16(2)32/h9-11,13-14,18,20-24H,8,12H2,1-7H3/t18-,20-,21+,22+,23-,24-,27-,28+,29+,30-/m1/s1 |
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InChI Key | LKBOSSFMFZWRNQ-HZLHTTAUSA-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 | Not Available |
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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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General References | - Smith C, Van Haute MJ, Xian Y, Segura Munoz RR, Liu S, Schmaltz RJ, Ramer-Tait AE, Rose DJ: Carbohydrate utilization by the gut microbiome determines host health responsiveness to whole grain type and processing methods. Gut Microbes. 2022 Jan-Dec;14(1):2126275. doi: 10.1080/19490976.2022.2126275. [PubMed:36130094 ]
- Jung K, Ji Y, Jeong TJ, Ciesielski PN, Meredith JC, Harris TAL: Roll-to-Roll, Dual-Layer Slot Die Coating of Chitin and Cellulose Oxygen Barrier Films for Renewable Packaging. ACS Appl Mater Interfaces. 2022 Sep 21. doi: 10.1021/acsami.2c09925. [PubMed:36129845 ]
- Ma S, Li LL, Yao WC, Yin MZ, Li JQ, Xu JW, Dewer Y, Zhu XY, Zhang YN: Two Odorant-Binding Proteins Involved in the Recognition of Sex Pheromones in Spodoptera litura Larvae. J Agric Food Chem. 2022 Sep 21. doi: 10.1021/acs.jafc.2c04335. [PubMed:36129378 ]
- Liu Z, Wang W, Zhao Y, Jing Z, Wan R, Li H, Ma P, Niu J, Wang J: Synthesis, Structure, and Catalytic Activities of Two Multi-Rh-Decorated Polyoxometalates. Inorg Chem. 2022 Sep 21. doi: 10.1021/acs.inorgchem.2c02220. [PubMed:36129305 ]
- Garcia-Caro RC, Thompson G, Zhang P, Hokamp K, Roche F, Carlin S, Vrhovsek U, Bond U: Enhanced flavour profiles through radicicol induced genomic variation in the lager yeasts, Saccharomyces pastorianus. Yeast. 2022 Sep 20. doi: 10.1002/yea.3815. [PubMed:36127846 ]
- LOTUS database [Link]
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