Record Information |
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Version | 1.0 |
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Created at | 2022-09-11 02:30:16 UTC |
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Updated at | 2022-09-11 02:30:16 UTC |
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NP-MRD ID | NP0308607 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2s,3r,4s,5r)-2-{[(1r,3r,3as,3bs,5s,5as,7s,9as,9br,11ar)-3,3b,5-trihydroxy-9a,11a-dimethyl-1-[(2r,3e,5r)-6-methyl-5-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}hept-3-en-2-yl]-tetradecahydrocyclopenta[a]phenanthren-7-yl]oxy}oxane-3,4,5-triol |
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Description | (2S,3R,4S,5R)-2-{[(1R,2S,5S,7S,8S,10S,11S,12R,14R,15R)-8,10,12-trihydroxy-2,15-dimethyl-14-[(2R,3E,5R)-6-methyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}hept-3-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-5-yl]oxy}oxane-3,4,5-triol belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. (2s,3r,4s,5r)-2-{[(1r,3r,3as,3bs,5s,5as,7s,9as,9br,11ar)-3,3b,5-trihydroxy-9a,11a-dimethyl-1-[(2r,3e,5r)-6-methyl-5-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}hept-3-en-2-yl]-tetradecahydrocyclopenta[a]phenanthren-7-yl]oxy}oxane-3,4,5-triol is found in Distolasterias nipon. Based on a literature review very few articles have been published on (2S,3R,4S,5R)-2-{[(1R,2S,5S,7S,8S,10S,11S,12R,14R,15R)-8,10,12-trihydroxy-2,15-dimethyl-14-[(2R,3E,5R)-6-methyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}hept-3-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-5-yl]oxy}oxane-3,4,5-triol. |
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Structure | CC(C)[C@@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)\C=C\[C@@H](C)[C@H]1C[C@@H](O)[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@@H](C[C@@H]3[C@@H](O)C[C@@]21O)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O InChI=1S/C37H62O13/c1-17(2)26(50-34-31(45)29(43)25(41)16-48-34)7-6-18(3)20-13-22(38)32-36(20,5)11-9-27-35(4)10-8-19(12-21(35)23(39)14-37(27,32)46)49-33-30(44)28(42)24(40)15-47-33/h6-7,17-34,38-46H,8-16H2,1-5H3/b7-6+/t18-,19+,20-,21-,22-,23+,24-,25-,26+,27-,28+,29+,30-,31-,32-,33+,34+,35+,36-,37+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C37H62O13 |
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Average Mass | 714.8900 Da |
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Monoisotopic Mass | 714.41904 Da |
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IUPAC Name | (2S,3R,4S,5R)-2-{[(1R,2S,5S,7S,8S,10S,11S,12R,14R,15R)-8,10,12-trihydroxy-2,15-dimethyl-14-[(2R,3E,5R)-6-methyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}hept-3-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}oxane-3,4,5-triol |
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Traditional Name | (2S,3R,4S,5R)-2-{[(1R,2S,5S,7S,8S,10S,11S,12R,14R,15R)-8,10,12-trihydroxy-2,15-dimethyl-14-[(2R,3E,5R)-6-methyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}hept-3-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}oxane-3,4,5-triol |
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CAS Registry Number | Not Available |
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SMILES | CC(C)[C@@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)\C=C\[C@@H](C)[C@H]1C[C@@H](O)[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@@H](C[C@@H]3[C@@H](O)C[C@@]21O)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O |
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InChI Identifier | InChI=1S/C37H62O13/c1-17(2)26(50-34-31(45)29(43)25(41)16-48-34)7-6-18(3)20-13-22(38)32-36(20,5)11-9-27-35(4)10-8-19(12-21(35)23(39)14-37(27,32)46)49-33-30(44)28(42)24(40)15-47-33/h6-7,17-34,38-46H,8-16H2,1-5H3/b7-6+/t18-,19+,20-,21-,22-,23+,24-,25-,26+,27-,28+,29+,30-,31-,32-,33+,34+,35+,36-,37+/m1/s1 |
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InChI Key | MGFMNCYWBPKUTI-YEIHEBCVSA-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 steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Steroids and steroid derivatives |
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Sub Class | Steroidal glycosides |
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Direct Parent | Steroidal glycosides |
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Alternative Parents | |
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Substituents | - Cholestane-skeleton
- Steroidal glycoside
- 6-hydroxysteroid
- 15-hydroxysteroid
- Hydroxysteroid
- Glycosyl compound
- O-glycosyl compound
- Monosaccharide
- Oxane
- Cyclic alcohol
- Tertiary alcohol
- Secondary alcohol
- Organoheterocyclic compound
- Oxacycle
- Acetal
- Polyol
- Alcohol
- Hydrocarbon derivative
- Organic oxygen compound
- Organooxygen compound
- 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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