Ouabain
URL: https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Washington_State_Univ-BML01804
Dataset description:
This MassBank record with Accession MSBNK-Washington_State_Univ-BML01804 contains the MS2 mass spectrum of Ouabain with the InChIkey LPMXVESGRSUGHW-HBYQJFLCSA-N.
Source: Ouabain
Chemical Info
| InChI | InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1 |
|---|---|
| SMILES | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2C[C@H]([C@@]3([C@@H]4[C@@H](CC[C@@]3(C2)O)[C@]5(CC[C@@H]([C@]5(C[C@H]4O)C)C6=CC(=O)OC6)O)CO)O)O)O)O |
| InChI Key | LPMXVESGRSUGHW-HBYQJFLCSA-N |
| Molecular Formula | C29H44O12 |
| Exact Mass | 584.283 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-ShareAlike 4.0 International (CC BY-SA 4.0) |
| Id | d233a98b-7f0a-4902-b6cd-19c907ad954f |
| Package id | msbnk-washington_state_univ-bml01804 |
| Resource type | HTML |
| State | active |