| SpectraBase Compound ID | JTG0zr17JxU |
|---|---|
| InChI | InChI=1S/C42H66O15/c1-37(2)13-15-42(36(53)57-34-30(49)27(46)26(45)22(18-43)54-34)16-14-40(5)20(21(42)17-37)7-8-24-38(3)11-10-25(39(4,19-44)23(38)9-12-41(24,40)6)55-35-31(50)28(47)29(48)32(56-35)33(51)52/h7,21-32,34-35,43-50H,8-19H2,1-6H3,(H,51,52)/t21?,22-,23?,24?,25-,26-,27+,28-,29+,30-,31+,32-,34+,35+,38-,39+,40+,41+,42-/m0/s1 |
| InChIKey | RZQHWSDMLZHIRN-YRVBADLESA-N |
| Mol Weight | 811.0 g/mol |
| Molecular Formula | C42H66O15 |
| Exact Mass | 810.440171 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | Dgk6nh9bkZR |
|---|---|
| Name | IIexoside XL (3-O-.beta.,D-glucuronopyranosyl, 28-O-.beta.,D-glucopyranosyl bredemolic acid) |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C42H66O15 |
| InChI | InChI=1S/C42H66O15/c1-37(2)13-15-42(36(53)57-34-30(49)27(46)26(45)22(18-43)54-34)16-14-40(5)20(21(42)17-37)7-8-24-38(3)11-10-25(39(4,19-44)23(38)9-12-41(24,40)6)55-35-31(50)28(47)29(48)32(56-35)33(51)52/h7,21-32,34-35,43-50H,8-19H2,1-6H3,(H,51,52)/t21?,22-,23?,24?,25-,26-,27+,28-,29+,30-,31+,32-,34+,35+,38-,39+,40+,41+,42-/m0/s1 |
| InChIKey | RZQHWSDMLZHIRN-YRVBADLESA-N |
| Molecular Weight | 810.975 g/mol |
| SMILES | O[C@]1([C@@]([C@@](OC([C@@]23CCC(CC3C=3[C@]([C@@]4(CCC5[C@]([C@@](O[C@]6([C@@]([C@]([C@]([C@](O6)(C(=O)O)[H])(O)[H])(O)[H])(O)[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 | splash10-0002-0970100000-4edc7be5b1b57eb396d0 |
| Source of Spectrum | E1-41-79-5 |
| Wiley ID | 1551826 |