| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-09 15:23:13 UTC |
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| Updated at | 2022-09-09 15:23:14 UTC |
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| NP-MRD ID | NP0286695 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 13-[3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-13-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tridecan-5-one |
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| Description | 13-[3,4-Dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-13-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tridecan-5-one belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. 13-[3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-13-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tridecan-5-one is found in Broussonetia papyrifera. 13-[3,4-Dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-13-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tridecan-5-one is a very strong basic compound (based on its pKa). |
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| Structure | OCC1NC(C(O)CCCCCCCC(=O)CCCCOC2OC(CO)C(O)C(O)C2O)C(O)C1O InChI=1S/C24H45NO11/c26-12-15-19(30)21(32)18(25-15)16(29)10-5-3-1-2-4-8-14(28)9-6-7-11-35-24-23(34)22(33)20(31)17(13-27)36-24/h15-27,29-34H,1-13H2 |
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| Synonyms | Not Available |
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| Chemical Formula | C24H45NO11 |
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| Average Mass | 523.6200 Da |
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| Monoisotopic Mass | 523.29926 Da |
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| IUPAC Name | 13-[3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-13-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tridecan-5-one |
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| Traditional Name | 13-[3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-13-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tridecan-5-one |
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| CAS Registry Number | Not Available |
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| SMILES | OCC1NC(C(O)CCCCCCCC(=O)CCCCOC2OC(CO)C(O)C(O)C2O)C(O)C1O |
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| InChI Identifier | InChI=1S/C24H45NO11/c26-12-15-19(30)21(32)18(25-15)16(29)10-5-3-1-2-4-8-14(28)9-6-7-11-35-24-23(34)22(33)20(31)17(13-27)36-24/h15-27,29-34H,1-13H2 |
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| InChI Key | IUOBVMKGCSGETL-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 fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Fatty Acyls |
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| Sub Class | Fatty acyl glycosides |
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| Direct Parent | Fatty acyl glycosides of mono- and disaccharides |
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| Alternative Parents | |
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| Substituents | - Fatty acyl glycoside of mono- or disaccharide
- Hexose monosaccharide
- Alkyl glycoside
- O-glycosyl compound
- Glycosyl compound
- Monosaccharide
- Oxane
- Pyrrolidine
- Secondary alcohol
- 1,2-aminoalcohol
- Ketone
- Organoheterocyclic compound
- Secondary amine
- Secondary aliphatic amine
- Polyol
- Acetal
- Azacycle
- Oxacycle
- Organic nitrogen compound
- Organonitrogen compound
- Organooxygen compound
- Primary alcohol
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- Amine
- Organopnictogen compound
- Aldehyde
- Alcohol
- Organic oxygen compound
- 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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