Record Information |
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Version | 1.0 |
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Created at | 2022-12-22 12:53:03 UTC |
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Updated at | 2024-04-19 09:36:37 UTC |
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NP-MRD ID | NP0331315 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 8-Hydroxyircinialactam C |
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Description | (3S,7E)-14-[1-(carboxymethyl)-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-11-hydroxy-3,7,11-trimethyltetradec-7-enoic acid belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. It was first documented in 2023 (PMID: 37078450). Based on a literature review a significant number of articles have been published on (3S,7E)-14-[1-(carboxymethyl)-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-11-hydroxy-3,7,11-trimethyltetradec-7-enoic acid (PMID: 37078444) (PMID: 37078443) (PMID: 37078154) (PMID: 37078114). |
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Structure | C[C@@H](CCC\C(C)=C\CCC(C)(O)CCCC1=CCN(CC(O)=O)C1=O)CC(O)=O InChI=1S/C23H37NO6/c1-17(7-4-8-18(2)15-20(25)26)9-5-12-23(3,30)13-6-10-19-11-14-24(22(19)29)16-21(27)28/h9,11,18,30H,4-8,10,12-16H2,1-3H3,(H,25,26)(H,27,28)/b17-9+/t18-,23?/m0/s1 |
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Synonyms | Value | Source |
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(3S,7E)-14-[1-(Carboxymethyl)-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-11-hydroxy-3,7,11-trimethyltetradec-7-enoate | Generator |
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Chemical Formula | C23H37NO6 |
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Average Mass | 423.5500 Da |
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Monoisotopic Mass | 423.26209 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 | C[C@@H](CCC\C(C)=C\CCC(C)(O)CCCC1=CCN(CC(O)=O)C1=O)CC(O)=O |
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InChI Identifier | InChI=1S/C23H37NO6/c1-17(7-4-8-18(2)15-20(25)26)9-5-12-23(3,30)13-6-10-19-11-14-24(22(19)29)16-21(27)28/h9,11,18,30H,4-8,10,12-16H2,1-3H3,(H,25,26)(H,27,28)/b17-9+/t18-,23?/m0/s1 |
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InChI Key | KUDATKSTLWHADF-VLKWRAORSA-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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1D NMR | [13C, ] NMR Spectrum (2D, 151 MHz, CD3OD, experimental) | a.salim@uq.edu.au | Not Available | Not Available | 2022-12-22 | View Spectrum | ROESY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | a.salim@uq.edu.au | Not Available | Not Available | 2022-12-22 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | a.salim@uq.edu.au | Not Available | Not Available | 2022-12-22 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | a.salim@uq.edu.au | Not Available | Not Available | 2022-12-22 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | a.salim@uq.edu.au | Not Available | Not Available | 2022-12-22 | View Spectrum | 1D NMR | [1H, ] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | a.salim@uq.edu.au | Not Available | Not Available | 2022-12-22 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600.08 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 150.91 MHz, CD3OD, 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 diterpenoids. These are terpene compounds formed by four isoprene units. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Diterpenoids |
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Direct Parent | Diterpenoids |
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Alternative Parents | |
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Substituents | - Diterpenoid
- Long-chain fatty acid
- Alpha-amino acid or derivatives
- Methyl-branched fatty acid
- Hydroxy fatty acid
- Heterocyclic fatty acid
- Branched fatty acid
- Amino fatty acid
- Fatty acyl
- Fatty acid
- Unsaturated fatty acid
- Dicarboxylic acid or derivatives
- Tertiary carboxylic acid amide
- Tertiary alcohol
- Pyrroline
- Lactam
- Carboxamide group
- Azacycle
- Organoheterocyclic compound
- Carboxylic acid
- Carboxylic acid derivative
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Alcohol
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic 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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