Record Information |
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Version | 1.0 |
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Created at | 2022-12-23 04:26:04 UTC |
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Updated at | 2024-04-19 09:38:55 UTC |
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NP-MRD ID | NP0331370 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 6′,6‴-Cryptoporic Acid G Dimethyl Ester |
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Description | (3S,4R)-4-{[(1S,4aR,5R,8aS)-5-({[(2S,3R)-3-{[(1S,4aR,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]methoxy}-4-methoxy-2-(2-methoxy-2-oxoethyl)-4-oxobutanoyl]oxy}methyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]methoxy}-5-methoxy-3-(methoxycarbonyl)-5-oxopentanoic acid 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 2023 (PMID: 37078450). Based on a literature review a significant number of articles have been published on (3S,4R)-4-{[(1S,4aR,5R,8aS)-5-({[(2S,3R)-3-{[(1S,4aR,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]methoxy}-4-methoxy-2-(2-methoxy-2-oxoethyl)-4-oxobutanoyl]oxy}methyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]methoxy}-5-methoxy-3-(methoxycarbonyl)-5-oxopentanoic acid (PMID: 37078444) (PMID: 37078443) (PMID: 37078154) (PMID: 37078114). |
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Structure | [H][C@@]12CCC(=C)[C@H](CO[C@H]([C@H](CC(=O)OC)C(=O)OC[C@]3(C)CCC[C@]4(C)[C@@H](CO[C@H]([C@H](CC(O)=O)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)23-60-38(42(54)58-10)30(22-36(50)55-7)40(52)61-26-44(4)18-12-20-46(6)32(28(2)14-16-34(44)46)24-59-37(41(53)57-9)29(21-35(48)49)39(51)56-8/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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(3S,4R)-4-{[(1S,4ar,5R,8as)-5-({[(2S,3R)-3-{[(1S,4ar,5R,8as)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]methoxy}-4-methoxy-2-(2-methoxy-2-oxoethyl)-4-oxobutanoyl]oxy}methyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]methoxy}-5-methoxy-3-(methoxycarbonyl)-5-oxopentanoate | 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)OC)C(=O)OC[C@]3(C)CCC[C@]4(C)[C@@H](CO[C@H]([C@H](CC(O)=O)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)23-60-38(42(54)58-10)30(22-36(50)55-7)40(52)61-26-44(4)18-12-20-46(6)32(28(2)14-16-34(44)46)24-59-37(41(53)57-9)29(21-35(48)49)39(51)56-8/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 | YGFJNZCXGVXYSA-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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HMBC NMR | [1H, 15N] 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 | HSQC NMR | [1H, 13C] 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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