Record Information |
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Version | 1.0 |
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Created at | 2022-09-06 11:52:53 UTC |
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Updated at | 2022-09-06 11:52:54 UTC |
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NP-MRD ID | NP0231154 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2r)-2-hydroxy-22-methyl-n-[(2s,3s,4r)-1,3,4-trihydroxyhexadecan-2-yl]tricosanimidic acid |
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Description | (2R)-N-[(1S,2S,3R)-1-(Hydroxymethyl)-2,3-dihydroxypentadecyl]-2-hydroxy-22-methyltricosanamide belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). (2r)-2-hydroxy-22-methyl-n-[(2s,3s,4r)-1,3,4-trihydroxyhexadecan-2-yl]tricosanimidic acid is found in Erimacrus isenbeckii. Based on a literature review very few articles have been published on (2R)-N-[(1S,2S,3R)-1-(Hydroxymethyl)-2,3-dihydroxypentadecyl]-2-hydroxy-22-methyltricosanamide. |
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Structure | CCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)N=C(O)[C@H](O)CCCCCCCCCCCCCCCCCCCC(C)C InChI=1S/C40H81NO5/c1-4-5-6-7-8-9-20-23-26-29-32-37(43)39(45)36(34-42)41-40(46)38(44)33-30-27-24-21-18-16-14-12-10-11-13-15-17-19-22-25-28-31-35(2)3/h35-39,42-45H,4-34H2,1-3H3,(H,41,46)/t36-,37+,38+,39-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C40H81NO5 |
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Average Mass | 656.0900 Da |
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Monoisotopic Mass | 655.61147 Da |
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IUPAC Name | (2R)-2-hydroxy-22-methyl-N-[(2S,3S,4R)-1,3,4-trihydroxyhexadecan-2-yl]tricosanimidic acid |
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Traditional Name | (2R)-2-hydroxy-22-methyl-N-[(2S,3S,4R)-1,3,4-trihydroxyhexadecan-2-yl]tricosanimidic acid |
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CAS Registry Number | Not Available |
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SMILES | CCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)N=C(O)[C@H](O)CCCCCCCCCCCCCCCCCCCC(C)C |
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InChI Identifier | InChI=1S/C40H81NO5/c1-4-5-6-7-8-9-20-23-26-29-32-37(43)39(45)36(34-42)41-40(46)38(44)33-30-27-24-21-18-16-14-12-10-11-13-15-17-19-22-25-28-31-35(2)3/h35-39,42-45H,4-34H2,1-3H3,(H,41,46)/t36-,37+,38+,39-/m0/s1 |
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InChI Key | KUDKPXNNZZLFPD-KSLZXYGFSA-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 secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Alcohols and polyols |
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Direct Parent | Secondary alcohols |
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Alternative Parents | |
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Substituents | - Secondary alcohol
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Polyol
- Carboximidic acid derivative
- Carboximidic acid
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Primary alcohol
- Organonitrogen compound
- 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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