| SpectraBase Compound ID | 7KtU9md8e9p |
|---|---|
| InChI | InChI=1S/C48H76O20/c1-43(2)14-16-48(42(62)68-40-34(58)30(54)28(52)22(19-50)64-40)17-15-46(6)20(26(48)37(43)59)8-9-24-45(5)12-11-25(44(3,4)23(45)10-13-47(24,46)7)65-41-36(32(56)31(55)35(66-41)38(60)61)67-39-33(57)29(53)27(51)21(18-49)63-39/h8,21-37,39-41,49-59H,9-19H2,1-7H3,(H,60,61)/t21-,22+,23?,24?,25+,26?,27+,28+,29+,30-,31-,32+,33-,34+,35+,36-,37+,39+,40-,41-,45+,46-,47-,48+/m1/s1 |
| InChIKey | YWRJCOBEOLLKHX-XRNHNYESSA-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 | BRevass35aM |
|---|---|
| Name | IIexoside LI (3-O-.beta.,D-galactopyranosyl(1-2)-.beta.,D-glucuronophranosyl, 28-O-.beta.,D-glucopyranosyl siaresinoic acid) |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C48H76O20 |
| InChI | InChI=1S/C48H76O20/c1-43(2)14-16-48(42(62)68-40-34(58)30(54)28(52)22(19-50)64-40)17-15-46(6)20(26(48)37(43)59)8-9-24-45(5)12-11-25(44(3,4)23(45)10-13-47(24,46)7)65-41-36(32(56)31(55)35(66-41)38(60)61)67-39-33(57)29(53)27(51)21(18-49)63-39/h8,21-37,39-41,49-59H,9-19H2,1-7H3,(H,60,61)/t21-,22+,23?,24?,25+,26?,27+,28+,29+,30-,31-,32+,33-,34+,35+,36-,37+,39+,40-,41-,45+,46-,47-,48+/m1/s1 |
| InChIKey | YWRJCOBEOLLKHX-XRNHNYESSA-N |
| Molecular Weight | 973.116 g/mol |
| SMILES | O[C@]1([C@]([C@](O[C@]([C@@]1(O[C@]1([C@@]([C@]([C@]([C@](O1)(CO)[H])(O)[H])(O)[H])(O)[H])[H])[H])(O[C@]1(CC[C@@]2(C3CC=C4[C@]([C@@]3(CCC2C1(C)C)C)(CC[C@@]1(C4[C@@](C(CC1)(C)C)(O)[H])C(O[C@@]1([C@]([C@](O)([C@]([C@@](O1)(CO)[H])(O)[H])[H])(O)[H])[H])=O)C)C)[H])[H])(C(=O)O)[H])(O)[H])[H] |
| SPLASH | splash10-0f6t-0590000000-688903dbb3528fd85b98 |
| Source of Spectrum | E1-41-80-6 |
| Wiley ID | 1551825 |