Record Information |
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Version | 2.0 |
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Created at | 2022-09-10 01:24:53 UTC |
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Updated at | 2022-09-10 01:24:53 UTC |
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NP-MRD ID | NP0293419 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | n-{2-[(2e,6e)-3,7-dimethyl-9-(1,2,6-trimethylcyclohex-2-en-1-yl)nona-2,6-diene-1-sulfonyl]ethyl}guanidine |
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Description | (-)-Agelasidine C belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. n-{2-[(2e,6e)-3,7-dimethyl-9-(1,2,6-trimethylcyclohex-2-en-1-yl)nona-2,6-diene-1-sulfonyl]ethyl}guanidine is found in Agelas clathrodes. n-{2-[(2e,6e)-3,7-dimethyl-9-(1,2,6-trimethylcyclohex-2-en-1-yl)nona-2,6-diene-1-sulfonyl]ethyl}guanidine was first documented in 2012 (PMID: 24653665). Based on a literature review a small amount of articles have been published on (-)-Agelasidine C. |
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Structure | CC1CCC=C(C)C1(C)CC\C(C)=C\CC\C(C)=C\CS(=O)(=O)CCNC(N)=N InChI=1S/C23H41N3O2S/c1-18(12-14-23(5)20(3)10-7-11-21(23)4)8-6-9-19(2)13-16-29(27,28)17-15-26-22(24)25/h8,10,13,21H,6-7,9,11-12,14-17H2,1-5H3,(H4,24,25,26)/b18-8+,19-13+ |
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Synonyms | Not Available |
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Chemical Formula | C23H41N3O2S |
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Average Mass | 423.6600 Da |
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Monoisotopic Mass | 423.29195 Da |
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IUPAC Name | N-{2-[(2E,6E)-3,7-dimethyl-9-(1,2,6-trimethylcyclohex-2-en-1-yl)nona-2,6-diene-1-sulfonyl]ethyl}guanidine |
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Traditional Name | N-{2-[(2E,6E)-3,7-dimethyl-9-(1,2,6-trimethylcyclohex-2-en-1-yl)nona-2,6-diene-1-sulfonyl]ethyl}guanidine |
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CAS Registry Number | Not Available |
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SMILES | CC1CCC=C(C)C1(C)CC\C(C)=C\CC\C(C)=C\CS(=O)(=O)CCNC(N)=N |
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InChI Identifier | InChI=1S/C23H41N3O2S/c1-18(12-14-23(5)20(3)10-7-11-21(23)4)8-6-9-19(2)13-16-29(27,28)17-15-26-22(24)25/h8,10,13,21H,6-7,9,11-12,14-17H2,1-5H3,(H4,24,25,26)/b18-8+,19-13+ |
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InChI Key | ZKAIIIOGWKNEAA-OKFWMGGISA-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
- Sulfonyl
- Sulfone
- Guanidine
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Carboximidamide
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organosulfur compound
- Organonitrogen compound
- Aliphatic homomonocyclic compound
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Molecular Framework | Aliphatic homomonocyclic 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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