| SpectraBase Compound ID | EkZ093qLsyy |
|---|---|
| InChI | InChI=1S/C42H66O16/c1-37(2)13-15-42(36(54)58-34-29(49)26(46)25(45)20(17-43)55-34)16-14-40(5)19(24(42)32(37)51)7-8-22-38(3)11-10-23(39(4,18-44)21(38)9-12-41(22,40)6)56-35-30(50)27(47)28(48)31(57-35)33(52)53/h7,20-32,34-35,43-51H,8-18H2,1-6H3,(H,52,53)/t20-,21?,22?,23-,24?,25-,26+,27-,28+,29-,30+,31-,32-,34+,35+,38-,39-,40+,41+,42-/m0/s1 |
| InChIKey | PVRGMAUCVQOWGZ-NJPFGPQDSA-N |
| Mol Weight | 827.0 g/mol |
| Molecular Formula | C42H66O16 |
| Exact Mass | 826.435086 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | ApRSqoKpp9d |
|---|---|
| Name | Ilexoside XLVI (3-O-.beta.,D-glucuronopyranosyl, 28-O-.beta.,D-glucopyranosyl ilexosapogenin A) |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C42H66O16 |
| InChI | InChI=1S/C42H66O16/c1-37(2)13-15-42(36(54)58-34-29(49)26(46)25(45)20(17-43)55-34)16-14-40(5)19(24(42)32(37)51)7-8-22-38(3)11-10-23(39(4,18-44)21(38)9-12-41(22,40)6)56-35-30(50)27(47)28(48)31(57-35)33(52)53/h7,20-32,34-35,43-51H,8-18H2,1-6H3,(H,52,53)/t20-,21?,22?,23-,24?,25-,26+,27-,28+,29-,30+,31-,32-,34+,35+,38-,39-,40+,41+,42-/m0/s1 |
| InChIKey | PVRGMAUCVQOWGZ-NJPFGPQDSA-N |
| Molecular Weight | 826.974 g/mol |
| SMILES | OC([C@]1(O[C@@](O[C@]2(CC[C@]3(C(CC[C@]4([C@]5(C(C6[C@@](C(O[C@@]7([C@]([C@@]([C@]([C@@](O7)(CO)[H])(O)[H])(O)[H])(O)[H])[H])=O)(CC5)CCC([C@]6(O)[H])(C)C)=CCC34)C)C)[C@@]2(CO)C)C)[H])([C@@]([C@]([C@]1(O)[H])(O)[H])(O)[H])[H])[H])=O |
| SPLASH | splash10-0002-0690100000-02d4344a53d14a9abadd |
| Source of Spectrum | E1-41-79-1 |
| Wiley ID | 1551830 |