| SpectraBase Compound ID | D3uKOG3qWAP |
|---|---|
| InChI | InChI=1S/C49H93NO10/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-30-34-42(52)48(57)50-40(36-59-37-43-45(54)46(55)47(56)49(58)60-43)44(53)41(51)33-29-27-24-25-28-32-39-35-38(39)31-6-4-2/h27,29,38-47,49,51-56,58H,3-26,28,30-37H2,1-2H3,(H,50,57)/b29-27+/t38?,39?,40-,41+,42+,43+,44-,45+,46-,47+,49?/m0/s1 |
| InChIKey | RONGRRVGNZYMFI-XNZDJLODSA-N |
| Mol Weight | 856.3 g/mol |
| Molecular Formula | C49H93NO10 |
| Exact Mass | 855.679948 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | efC8TPO028 |
|---|---|
| Name | Gracilarioside |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 855.679948189 u |
| Formula | C49H93NO10 |
| InChI | InChI=1S/C49H93NO10/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-30-34-42(52)48(57)50-40(36-59-37-43-45(54)46(55)47(56)49(58)60-43)44(53)41(51)33-29-27-24-25-28-32-39-35-38(39)31-6-4-2/h27,29,38-47,49,51-56,58H,3-26,28,30-37H2,1-2H3,(H,50,57)/b29-27+/t38?,39?,40-,41+,42+,43+,44-,45+,46-,47+,49?/m0/s1 |
| InChIKey | RONGRRVGNZYMFI-XNZDJLODSA-N |
| Molecular Weight | 856.280 g/mol |
| SMILES | [C@@]1([C@]([C@@]([C@@](COC[C@](NC(=O)[C@](O)(CCCCCCCCCCCCCCCCCCCCCCC)[H])([C@@]([C@](O)(C\C=C\CCCCC2CC2CCCC)[H])(O)[H])[H])(OC1O)[H])(O)[H])(O)[H])(O)[H] |