Record Information |
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Version | 1.0 |
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Created at | 2022-12-23 04:01:49 UTC |
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Updated at | 2024-04-19 09:38:46 UTC |
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NP-MRD ID | NP0331365 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 5‴,6‴-Cryptoporic Acid G Dimethyl Ester |
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Description | 5''',6'''-Cryptoporic acid G dimethyl ester belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. It was first documented in 2006 (PMID: 16986836). Based on a literature review a significant number of articles have been published on 5''',6'''-cryptoporic acid G dimethyl ester (PMID: 37078450) (PMID: 37078444) (PMID: 37078443) (PMID: 37078154) (PMID: 29910916) (PMID: 22976949). |
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Structure | [H][C@@]12CCC(=C)[C@H](CO[C@H]([C@H](CC(O)=O)C(=O)OC[C@]3(C)CCC[C@]4(C)[C@@H](CO[C@H]([C@H](CC(=O)OC)C(=O)OC)C(=O)OC)C(=C)CC[C@@]34[H])C(=O)OC)[C@@]1(C)CCC[C@@]2(C)CO InChI=1S/C46H70O15/c1-27-13-15-33-43(3,25-47)17-11-19-45(33,5)31(27)23-59-37(41(53)57-9)29(21-35(48)49)40(52)61-26-44(4)18-12-20-46(6)32(28(2)14-16-34(44)46)24-60-38(42(54)58-10)30(39(51)56-8)22-36(50)55-7/h29-34,37-38,47H,1-2,11-26H2,3-10H3,(H,48,49)/t29-,30-,31-,32-,33-,34-,37+,38+,43-,44-,45+,46+/m0/s1 |
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Synonyms | Value | Source |
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5''',6'''-cryptopate g dimethyl ester | Generator | 5''',6'''-cryptopic acid g dimethyl ester | Generator |
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Chemical Formula | C46H70O15 |
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Average Mass | 863.0510 Da |
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Monoisotopic Mass | 862.47147 Da |
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IUPAC Name | Not Available |
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Traditional Name | Not Available |
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CAS Registry Number | Not Available |
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SMILES | [H][C@@]12CCC(=C)[C@H](CO[C@H]([C@H](CC(O)=O)C(=O)OC[C@]3(C)CCC[C@]4(C)[C@@H](CO[C@H]([C@H](CC(=O)OC)C(=O)OC)C(=O)OC)C(=C)CC[C@@]34[H])C(=O)OC)[C@@]1(C)CCC[C@@]2(C)CO |
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InChI Identifier | InChI=1S/C46H70O15/c1-27-13-15-33-43(3,25-47)17-11-19-45(33,5)31(27)23-59-37(41(53)57-9)29(21-35(48)49)40(52)61-26-44(4)18-12-20-46(6)32(28(2)14-16-34(44)46)24-60-38(42(54)58-10)30(39(51)56-8)22-36(50)55-7/h29-34,37-38,47H,1-2,11-26H2,3-10H3,(H,48,49)/t29-,30-,31-,32-,33-,34-,37+,38+,43-,44-,45+,46+/m0/s1 |
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InChI Key | GROZBHGPTPDFGC-GPRNLTOWSA-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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ROESY NMR | [1H, 1H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental) | phamthihuong@sookmyung.ac.kr | Not Available | Not Available | 2022-12-23 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental) | phamthihuong@sookmyung.ac.kr | Not Available | Not Available | 2022-12-23 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental) | phamthihuong@sookmyung.ac.kr | Not Available | Not Available | 2022-12-23 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental) | phamthihuong@sookmyung.ac.kr | Not Available | Not Available | 2022-12-23 | View Spectrum | 1D NMR | [13C, ] NMR Spectrum (2D, 126 MHz, CDCl3, experimental) | phamthihuong@sookmyung.ac.kr | Not Available | Not Available | 2022-12-23 | View Spectrum | 1D NMR | [1H, ] NMR Spectrum (2D, 500 MHz, CDCl3, experimental) | phamthihuong@sookmyung.ac.kr | Not Available | Not Available | 2022-12-23 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500.18 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 125.78 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | 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 | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Hexacarboxylic acids and derivatives |
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Direct Parent | Hexacarboxylic acids and derivatives |
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Alternative Parents | |
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Substituents | - Hexacarboxylic acid or derivatives
- Fatty acid methyl ester
- Fatty acid ester
- Fatty acyl
- Monosaccharide
- Methyl ester
- Carboxylic acid ester
- Ether
- Dialkyl ether
- Carboxylic acid
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic compounds |
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External Descriptors | Not Available |
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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 | - Russi AE, Shivakumar P, Luo Z, Bezerra J: Plasticity between ILC2 subsets and amphiregulin expression regulate epithelial repair in biliary atresia. Hepatology. 2023 Apr 21. doi: 10.1097/HEP.0000000000000418. [PubMed:37078450 ]
- Hlady RA, Robertson KD: Epigenetic memory of environmental exposures as a mediator of liver disease. Hepatology. 2023 Apr 21. doi: 10.1097/HEP.0000000000000414. [PubMed:37078444 ]
- Ufere NN: Home is where the liver is?: moving beyond readmissions to time at home as a patient-centered and pragmatic quality measure in cirrhosis care. Hepatology. 2023 Apr 21. doi: 10.1097/HEP.0000000000000415. [PubMed:37078443 ]
- Arnon R, Rubinov A: [[PTOSIS AS A SIGN OF A SYSTEMIC DISEASE]]. Harefuah. 2023 Feb;162(2):119-121. [PubMed:37078154 ]
- Orazov M, Davis ME: Catalysis by framework zinc in silica-based molecular sieves. Chem Sci. 2016 Mar 1;7(3):2264-2274. doi: 10.1039/c5sc03889h. Epub 2016 Jan 4. [PubMed:29910916 ]
- Cacciatore I, Baldassarre L, Fornasari E, Cornacchia C, Di Stefano A, Sozio P, Cerasa LS, Fontana A, Fulle S, Di Filippo ES, La Rovere RM, Pinnen F: (R)-alpha-lipoyl-glycyl-L-prolyl-L-glutamyl dimethyl ester codrug as a multifunctional agent with potential neuroprotective activities. ChemMedChem. 2012 Nov;7(11):2021-9. doi: 10.1002/cmdc.201200320. Epub 2012 Sep 13. [PubMed:22976949 ]
- Lavilla C, Alla A, de Ilarduya AM, Benito E, Garcia-Martin MG, Galbis JA, Munoz-Guerra S: Carbohydrate-based polyesters made from bicyclic acetalized galactaric acid. Biomacromolecules. 2011 Jul 11;12(7):2642-52. doi: 10.1021/bm200445w. Epub 2011 May 25. [PubMed:21563782 ]
- Antal-Zimanyi I, Bruce MA, Leboulluec KL, Iben LG, Mattson GK, McGovern RT, Hogan JB, Leahy CL, Flowers SC, Stanley JA, Ortiz AA, Poindexter GS: Pharmacological characterization and appetite suppressive properties of BMS-193885, a novel and selective neuropeptide Y(1) receptor antagonist. Eur J Pharmacol. 2008 Aug 20;590(1-3):224-32. doi: 10.1016/j.ejphar.2008.06.032. Epub 2008 Jun 12. [PubMed:18573246 ]
- Kessler A, Biasibetti M, da Silva Melo DA, Wajner M, Dutra-Filho CS, de Souza Wyse AT, Wannmacher CM: Antioxidant effect of cysteamine in brain cortex of young rats. Neurochem Res. 2008 May;33(5):737-44. doi: 10.1007/s11064-007-9486-7. Epub 2007 Oct 17. [PubMed:17940891 ]
- Breda S, Reva I, Lapinski L, Fausto R: Molecular structure, infrared spectrum, and photochemistry of squaric acid dimethyl ester in solid argon. J Phys Chem A. 2006 Sep 28;110(38):11034-45. doi: 10.1021/jp0632485. [PubMed:16986836 ]
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