Record Information |
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Version | 1.0 |
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Created at | 2023-11-23 12:11:29 UTC |
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Updated at | 2024-05-11 00:25:53 UTC |
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NP-MRD ID | NP0332137 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 21β,22α-dibenzoyloxyolean-12-ene-3β,16α,28-triol |
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Description | It was first documented in 2023 (PMID: 37997782). Based on a literature review a significant number of articles have been published on Barringtogenol E (PMID: 37997774) (PMID: 37997773) (PMID: 37997772) (PMID: 37997771) (PMID: 37997770). |
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Structure | [H][C@@]12CC(C)(C)[C@@H](OC(=O)C3=CC=CC=C3)[C@H](OC(=O)C3=CC=CC=C3)[C@]1(CO)[C@H](O)C[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C InChI=1S/C44H58O7/c1-39(2)24-30-29-18-19-32-41(5)22-21-33(46)40(3,4)31(41)20-23-42(32,6)43(29,7)25-34(47)44(30,26-45)36(51-38(49)28-16-12-9-13-17-28)35(39)50-37(48)27-14-10-8-11-15-27/h8-18,30-36,45-47H,19-26H2,1-7H3/t30-,31-,32+,33-,34+,35-,36-,41-,42+,43+,44-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C44H58O7 |
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Average Mass | 698.9410 Da |
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Monoisotopic Mass | 698.41825 Da |
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IUPAC Name | (3R,4R,4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-4-(benzoyloxy)-5,10-dihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-3-yl benzoate |
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Traditional Name | (3R,4R,4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-4-(benzoyloxy)-5,10-dihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-3-yl benzoate |
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CAS Registry Number | Not Available |
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SMILES | [H][C@@]12CC(C)(C)[C@@H](OC(=O)C3=CC=CC=C3)[C@H](OC(=O)C3=CC=CC=C3)[C@]1(CO)[C@H](O)C[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C |
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InChI Identifier | InChI=1S/C44H58O7/c1-39(2)24-30-29-18-19-32-41(5)22-21-33(46)40(3,4)31(41)20-23-42(32,6)43(29,7)25-34(47)44(30,26-45)36(51-38(49)28-16-12-9-13-17-28)35(39)50-37(48)27-14-10-8-11-15-27/h8-18,30-36,45-47H,19-26H2,1-7H3/t30-,31-,32+,33-,34+,35-,36-,41-,42+,43+,44-/m0/s1 |
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InChI Key | LIPKTXZLLQVEQO-HBSVFKPZSA-N |
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Experimental Spectra |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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NOESY NMR | [1H, 1H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental) | kdyang@163.com | Guangxi University | Kedi Yang | 2024-05-09 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental) | kdyang@163.com | Guangxi University | Kedi Yang | 2024-05-09 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental) | kdyang@163.com | Guangxi University | Kedi Yang | 2024-05-09 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental) | kdyang@163.com | Guangxi University | Kedi Yang | 2024-05-09 | View Spectrum | 1D_DEPT NMR | 13C NMR Spectrum (1D, 126 MHz, CDCl3, experimental) | kdyang@163.com | Guangxi University | Kedi Yang | 2024-05-09 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, CDCl3, experimental) | kdyang@163.com | Guangxi University | Kedi Yang | 2024-05-09 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, CDCl3, experimental) | kdyang@163.com | Guangxi University | Kedi Yang | 2024-05-09 | View Spectrum |
| Predicted Spectra |
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| Not Available | 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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General References | - Chowdhury M, Turner JA, Cappello D, Hajjami M, Hudson RHE: Chimeric GFP-uracil based molecular rotor fluorophores. Org Biomol Chem. 2023 Dec 6;21(47):9463-9470. doi: 10.1039/d3ob01539d. [PubMed:37997774 ]
- Hu Y, Yuan X, Ye P, Chang C, Hu YH, Zhang W, Li K: Virtual Reality in Clinical Nursing Practice Over the Past 10 Years: Umbrella Review of Meta-Analyses. JMIR Serious Games. 2023 Nov 23;11:e52022. doi: 10.2196/52022. [PubMed:37997773 ]
- Choma EA, Hayes S, Lewis BA, Rothman AJ, Wyman JF, Guan W, McMahon SK: Technical Assistance Received by Older Adults to Use Commercially Available Physical Activity Monitors (Ready Steady 3.0 Trial): Ad-Hoc Descriptive Longitudinal Study. JMIR Mhealth Uhealth. 2023 Nov 22;11:e47891. doi: 10.2196/47891. [PubMed:37997772 ]
- Legge AA, Middleton JL, Reid S, Gordon A: Implementation of a Web Camera System in an Australian Neonatal Intensive Care Unit: Pre- and Postevaluation of the Parent and Staff Experience. JMIR Pediatr Parent. 2023 Nov 22;6:e47552. doi: 10.2196/47552. [PubMed:37997771 ]
- Sun R, Liu P, Dong Y, Yang Q, Ma Y: A dual-mode green emissive fluorescent probe for real-time detection of doxycycline in milk using a smartphone sensing platform. Anal Methods. 2023 Dec 7;15(47):6551-6560. doi: 10.1039/d3ay01850d. [PubMed:37997770 ]
- Ma S, Weng M, Yang T, Ge L, Yang K: Triterpenes and Pheophorbides from Camellia ptilosperma and Their Cytotoxicity, Photocytotoxicity, and Photodynamic Antibacterial Activity. Molecules. 2023 Oct 12;28(20):7058. doi: 10.3390/molecules28207058. [PubMed:37894536 ]
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