Record Information |
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Version | 1.0 |
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Created at | 2022-09-04 10:12:17 UTC |
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Updated at | 2022-09-04 10:12:17 UTC |
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NP-MRD ID | NP0192891 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1's,2r,2's,5's,6'r,10's,12'r,14's)-5'-[(2s,3r,5r)-5,6-dihydroxy-5,6-dimethyl-3-{[(2r,3r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-6',10'-dimethyl-13'-oxaspiro[oxolane-2,11'-tetracyclo[7.5.0.0²,⁶.0¹²,¹⁴]tetradecan]-8'-en-5-one |
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Description | Petunioside C belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. (1's,2r,2's,5's,6'r,10's,12'r,14's)-5'-[(2s,3r,5r)-5,6-dihydroxy-5,6-dimethyl-3-{[(2r,3r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-6',10'-dimethyl-13'-oxaspiro[oxolane-2,11'-tetracyclo[7.5.0.0²,⁶.0¹²,¹⁴]tetradecan]-8'-en-5-one is found in Petunia hybrida. Based on a literature review very few articles have been published on Petunioside C. |
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Structure | C[C@H]([C@@H](C[C@@](C)(O)C(C)(C)O)O[C@@H]1O[C@H](CO)[C@@H](O)C(O)[C@H]1O)[C@@H]1CC[C@H]2[C@@H]3[C@@H]4O[C@H]4[C@@]4(CCC(=O)O4)[C@@H](C)C3=CC[C@]12C InChI=1S/C33H52O11/c1-15(20(13-32(6,40)30(3,4)39)41-29-26(38)25(37)24(36)21(14-34)42-29)18-7-8-19-23-17(9-11-31(18,19)5)16(2)33(28-27(23)43-28)12-10-22(35)44-33/h9,15-16,18-21,23-29,34,36-40H,7-8,10-14H2,1-6H3/t15-,16-,18-,19-,20+,21+,23+,24+,25?,26+,27-,28+,29+,31+,32+,33+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C33H52O11 |
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Average Mass | 624.7680 Da |
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Monoisotopic Mass | 624.35096 Da |
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IUPAC Name | (1'S,2R,2'S,5'S,6'R,10'S,12'R,14'S)-5'-[(2S,3R,5R)-5,6-dihydroxy-5,6-dimethyl-3-{[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-6',10'-dimethyl-13'-oxaspiro[oxolane-2,11'-tetracyclo[7.5.0.0^{2,6}.0^{12,14}]tetradecan]-8'-en-5-one |
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Traditional Name | (1'S,2R,2'S,5'S,6'R,10'S,12'R,14'S)-5'-[(2S,3R,5R)-5,6-dihydroxy-5,6-dimethyl-3-{[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-6',10'-dimethyl-13'-oxaspiro[oxolane-2,11'-tetracyclo[7.5.0.0^{2,6}.0^{12,14}]tetradecan]-8'-en-5-one |
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CAS Registry Number | Not Available |
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SMILES | C[C@H]([C@@H](C[C@@](C)(O)C(C)(C)O)O[C@@H]1O[C@H](CO)[C@@H](O)C(O)[C@H]1O)[C@@H]1CC[C@H]2[C@@H]3[C@@H]4O[C@H]4[C@@]4(CCC(=O)O4)[C@@H](C)C3=CC[C@]12C |
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InChI Identifier | InChI=1S/C33H52O11/c1-15(20(13-32(6,40)30(3,4)39)41-29-26(38)25(37)24(36)21(14-34)42-29)18-7-8-19-23-17(9-11-31(18,19)5)16(2)33(28-27(23)43-28)12-10-22(35)44-33/h9,15-16,18-21,23-29,34,36-40H,7-8,10-14H2,1-6H3/t15-,16-,18-,19-,20+,21+,23+,24+,25?,26+,27-,28+,29+,31+,32+,33+/m0/s1 |
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InChI Key | LQTHAYNKWCIXET-QRNYWBEJSA-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 terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. |
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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 | Terpene glycosides |
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Direct Parent | Terpene glycosides |
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Alternative Parents | |
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Substituents | - Terpene glycoside
- Terpene lactone
- Fatty acyl glycoside
- Fatty acyl glycoside of mono- or disaccharide
- Sesquiterpenoid
- Alkyl glycoside
- Glycosyl compound
- O-glycosyl compound
- Oxepane
- Fatty acyl
- Gamma butyrolactone
- Monosaccharide
- Oxane
- Tertiary alcohol
- Oxolane
- Carboxylic acid ester
- Secondary alcohol
- Lactone
- Polyol
- Carboxylic acid derivative
- Oxacycle
- Dialkyl ether
- Oxirane
- Ether
- Organoheterocyclic compound
- Acetal
- Monocarboxylic acid or derivatives
- Organooxygen compound
- Organic oxide
- Hydrocarbon derivative
- Alcohol
- Organic oxygen compound
- Carbonyl group
- Primary alcohol
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic 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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