3-Glu-28-Glu-Bayogenin (NMR)
URL: https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BS-BS001144
Dataset description:
This MassBank record with Accession MSBNK-BS-BS001144 contains the MS2 mass spectrum of 3-Glu-28-Glu-Bayogenin (NMR) with the InChIkey ZUILGDNVKPMVIA-YRTOFAGUSA-N.
Source: 3-Glu-28-Glu-Bayogenin (NMR)
Chemical Info
| InChI | InChI=1S/C42H68O15/c1-37(2)11-13-42(36(53)57-35-32(52)30(50)28(48)24(18-44)55-35)14-12-40(5)20(21(42)15-37)7-8-26-38(3)16-22(46)33(39(4,19-45)25(38)9-10-41(26,40)6)56-34-31(51)29(49)27(47)23(17-43)54-34/h7,21-35,43-52H,8-19H2,1-6H3/t21-,22-,23+,24+,25?,26?,27+,28+,29-,30-,31+,32+,33-,34-,35-,38-,39-,40+,41+,42-/m0/s1 |
|---|---|
| SMILES | [C@H]1([C@@H]([C@@](C2[C@](C1)(C3[C@@](CC2)([C@]4(C(=CC3)[C@]5([C@@](CC4)(CCC(C5)(C)C)C(O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)=O)[H])C)C)C)(C)CO)O[C@@H]7O[C@@H]([C@H]([C@@H]([C@H]7O)O)O)CO)O |
| InChI Key | ZUILGDNVKPMVIA-YRTOFAGUSA-N |
| Molecular Formula | C42H68O15 |
| Exact Mass | 812.456 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-ShareAlike 4.0 International (CC BY-NC-SA 4.0) |
| Id | f808d9d0-3fdd-4b18-88a5-9f7469cf01ef |
| Package id | msbnk-bs-bs001144 |
| Resource type | HTML |
| State | active |