Record Information |
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Version | 1.0 |
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Created at | 2022-09-05 19:39:00 UTC |
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Updated at | 2022-09-05 19:39:00 UTC |
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NP-MRD ID | NP0218854 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 5-[6,7-bis(acetyloxy)-5-formyl-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid |
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Description | 5-[6,7-Bis(acetyloxy)-5-formyl-2,5,8a-trimethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-methylpent-2-enoic acid belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. 5-[6,7-bis(acetyloxy)-5-formyl-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid is found in Relhania fruticosa. It was first documented in 2022 (PMID: 36075691). Based on a literature review a significant number of articles have been published on 5-[6,7-bis(acetyloxy)-5-formyl-2,5,8a-trimethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-methylpent-2-enoic acid (PMID: 36075690) (PMID: 36075689) (PMID: 36075688) (PMID: 36075687). |
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Structure | CC(=O)OC1CC2(C)C(CCC(C)=CC(O)=O)C(C)=CCC2C(C)(C=O)C1OC(C)=O InChI=1S/C24H34O7/c1-14(11-21(28)29)7-9-18-15(2)8-10-20-23(18,5)12-19(30-16(3)26)22(31-17(4)27)24(20,6)13-25/h8,11,13,18-20,22H,7,9-10,12H2,1-6H3,(H,28,29) |
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Synonyms | Value | Source |
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5-[6,7-Bis(acetyloxy)-5-formyl-2,5,8a-trimethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-methylpent-2-enoate | Generator |
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Chemical Formula | C24H34O7 |
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Average Mass | 434.5290 Da |
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Monoisotopic Mass | 434.23045 Da |
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IUPAC Name | 5-[6,7-bis(acetyloxy)-5-formyl-2,5,8a-trimethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-methylpent-2-enoic acid |
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Traditional Name | 5-[6,7-bis(acetyloxy)-5-formyl-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)OC1CC2(C)C(CCC(C)=CC(O)=O)C(C)=CCC2C(C)(C=O)C1OC(C)=O |
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InChI Identifier | InChI=1S/C24H34O7/c1-14(11-21(28)29)7-9-18-15(2)8-10-20-23(18,5)12-19(30-16(3)26)22(31-17(4)27)24(20,6)13-25/h8,11,13,18-20,22H,7,9-10,12H2,1-6H3,(H,28,29) |
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InChI Key | NLOQBKUWIGRNBG-UHFFFAOYSA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| 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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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
- Labdane diterpenoid
- Tricarboxylic acid or derivatives
- Carboxylic acid ester
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aldehyde
- 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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