Record Information |
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Version | 2.0 |
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Created at | 2022-12-23 04:01:49 UTC |
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Updated at | 2024-09-03 04:15:32 UTC |
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NP-MRD ID | NP0331365 |
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Natural Product DOI | https://doi.org/10.57994/0303 |
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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. Based on a literature review very few articles have been published on 5''',6'''-cryptoporic acid G dimethyl ester. |
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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 (1D, 126 MHz, CDCl3, experimental) | phamthihuong@sookmyung.ac.kr | Not Available | Not Available | 2022-12-23 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, CDCl3, experimental) | phamthihuong@sookmyung.ac.kr | Not Available | Not Available | 2022-12-23 | View Spectrum |
| Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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| 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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