| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-07 09:49:00 UTC |
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| Updated at | 2022-09-07 09:49:00 UTC |
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| NP-MRD ID | NP0247830 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (1e,3z,4s,6e)-1-(acetyloxy)-3-[(acetyloxy)methylidene]-4,7,11-trimethyldodeca-1,6-dien-8-yn-4-yl acetate |
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| Description | (1E,4S,6E)-3-[(Z)-Acetoxymethylene]-4,7,11-trimethyl-1,6-dodecadiene-8-yne-1,4-diol diacetate belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. (1e,3z,4s,6e)-1-(acetyloxy)-3-[(acetyloxy)methylidene]-4,7,11-trimethyldodeca-1,6-dien-8-yn-4-yl acetate is found in Caulerpa trifaria. Based on a literature review very few articles have been published on (1E,4S,6E)-3-[(Z)-Acetoxymethylene]-4,7,11-trimethyl-1,6-dodecadiene-8-yne-1,4-diol diacetate. |
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| Structure | CC(C)CC#C\C(C)=C\C[C@](C)(OC(C)=O)\C(=C/OC(C)=O)\C=C\OC(C)=O InChI=1S/C22H30O6/c1-16(2)9-8-10-17(3)11-13-22(7,28-20(6)25)21(15-27-19(5)24)12-14-26-18(4)23/h11-12,14-16H,9,13H2,1-7H3/b14-12+,17-11+,21-15-/t22-/m0/s1 |
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| Synonyms | | Value | Source |
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| (1E,4S,6E)-3-[(Z)-Acetoxymethylene]-4,7,11-trimethyl-1,6-dodecadiene-8-yne-1,4-diol diacetic acid | Generator |
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| Chemical Formula | C22H30O6 |
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| Average Mass | 390.4760 Da |
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| Monoisotopic Mass | 390.20424 Da |
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| IUPAC Name | (1E,3Z,4S,6E)-1-(acetyloxy)-3-[(acetyloxy)methylidene]-4,7,11-trimethyldodeca-1,6-dien-8-yn-4-yl acetate |
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| Traditional Name | (1E,3Z,4S,6E)-1-(acetyloxy)-3-[(acetyloxy)methylidene]-4,7,11-trimethyldodeca-1,6-dien-8-yn-4-yl acetate |
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| CAS Registry Number | Not Available |
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| SMILES | CC(C)CC#C\C(C)=C\C[C@](C)(OC(C)=O)\C(=C/OC(C)=O)\C=C\OC(C)=O |
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| InChI Identifier | InChI=1S/C22H30O6/c1-16(2)9-8-10-17(3)11-13-22(7,28-20(6)25)21(15-27-19(5)24)12-14-26-18(4)23/h11-12,14-16H,9,13H2,1-7H3/b14-12+,17-11+,21-15-/t22-/m0/s1 |
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| InChI Key | MHQRAJZYDRZVOC-VNLOFHKPSA-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 sesquiterpenoids. These are terpenes with three consecutive 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 | Sesquiterpenoids |
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| Direct Parent | Sesquiterpenoids |
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| Alternative Parents | |
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| Substituents | - Sesquiterpenoid
- Fatty alcohol ester
- Tricarboxylic acid or derivatives
- Enol ester
- Carboxylic acid ester
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic acyclic compound
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| Molecular Framework | Aliphatic acyclic 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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