| SpectraBase Compound ID | IeG52ITUXxg |
|---|---|
| InChI | InChI=1S/C48H76O20/c1-43(2)13-15-48(42(62)68-40-35(59)31(55)29(53)24(19-50)64-40)16-14-46(5)21(22(48)17-43)7-8-26-44(3)11-10-27(45(4,20-51)25(44)9-12-47(26,46)6)65-41-37(33(57)32(56)36(66-41)38(60)61)67-39-34(58)30(54)28(52)23(18-49)63-39/h7,22-37,39-41,49-59H,8-20H2,1-6H3,(H,60,61)/t22?,23-,24+,25?,26?,27+,28+,29+,30+,31-,32-,33+,34-,35+,36+,37-,39+,40-,41-,44+,45+,46-,47-,48+/m1/s1 |
| InChIKey | KVCOJLFXXKAKKU-QJUVZHMMSA-N |
| Mol Weight | 973.1 g/mol |
| Molecular Formula | C48H76O20 |
| Exact Mass | 972.492995 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | FefkCbf5i6Y |
|---|---|
| Name | IIexoside XLIX (3-O-.beta.,D-galactopyranosyl(1-2)-.beta.,D-glucuronopyranosyl, 28-O-.beta.,D-glucopyranosyl hederagenin) |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C48H76O20 |
| InChI | InChI=1S/C48H76O20/c1-43(2)13-15-48(42(62)68-40-35(59)31(55)29(53)24(19-50)64-40)16-14-46(5)21(22(48)17-43)7-8-26-44(3)11-10-27(45(4,20-51)25(44)9-12-47(26,46)6)65-41-37(33(57)32(56)36(66-41)38(60)61)67-39-34(58)30(54)28(52)23(18-49)63-39/h7,22-37,39-41,49-59H,8-20H2,1-6H3,(H,60,61)/t22?,23-,24+,25?,26?,27+,28+,29+,30+,31-,32-,33+,34-,35+,36+,37-,39+,40-,41-,44+,45+,46-,47-,48+/m1/s1 |
| InChIKey | KVCOJLFXXKAKKU-QJUVZHMMSA-N |
| Molecular Weight | 973.116 g/mol |
| SMILES | O[C@]1([C@@]([C@@](OC([C@@]23CCC(CC3C=3[C@]([C@@]4(CCC5[C@@]([C@@](O[C@]6([C@](O[C@]7([C@@]([C@]([C@]([C@@](CO)(O7)[H])(O)[H])(O)[H])(O)[H])[H])([C@]([C@]([C@](O6)(C(=O)O)[H])(O)[H])(O)[H])[H])[H])(CC[C@@]5(C4CC3)C)[H])(CO)C)C)(CC2)C)(C)C)=O)(O[C@]([C@@]1(O)[H])(CO)[H])[H])(O)[H])[H] |
| SPLASH | splash10-0002-0980100000-53481867f05a57bd6dca |
| Source of Spectrum | E1-41-79-4 |
| Wiley ID | 1551827 |