Solanine
URL: https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fiocruz-FIO00246
Dataset description:
This MassBank record with Accession MSBNK-Fiocruz-FIO00246 contains the MS2 mass spectrum of Solanine with the InChIkey ZGVSETXHNHBTRK-NPQOSWHTSA-N.
Source: Solanine
Chemical Info
| InChI | InChI=1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3/t19-,20+,21-,23-,24+,25-,26-,27-,28-,29+,30+,31-,32-,33+,34-,35+,36-,37+,38+,39-,40+,41-,42-,43+,44-,45-/m0/s1 |
|---|---|
| SMILES | [C@@H](O1)(O[C@H](C9)CC[C@@](C)(C9=8)[C@]([C@](CC8)([H])4)(CC[C@]([C@]57[H])([C@]([H])4C[C@]([H])(N(C6)[C@]([H])([C@H]7C)CC[C@@H]6C)5)C)[H])[C@H](O[C@@H]([C@@H]3O)O[C@H]([C@@H]([C@@H](O)3)O)C)[C@@H](O[C@@H]([C@@H]2O)O[C@@H]([C@H]([C@@H]2O)O)CO)[C@@H](O)[C@H]1CO |
| InChI Key | ZGVSETXHNHBTRK-NPQOSWHTSA-N |
| Molecular Formula | C45H73NO15 |
| Exact Mass | 867.498 g/mol |
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Additional Information
| Field | Value |
|---|---|
| Data last updated | January 11, 2024 |
| Metadata last updated | January 11, 2024 |
| Created | January 11, 2024 |
| Format | HTML |
| License | Attribution-NonCommercial 4.0 International (CC BY-NC 4.0) |
| Id | b4a5c77f-ab40-4a64-bf7b-79d02c4b617c |
| Package id | msbnk-fiocruz-fio00246 |
| Resource type | HTML |
| State | active |