3-(6'-O-Malonyl)-Glu-28-Glu Medicagenic acid (NMR)
URL: https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BS-BS001017
Dataset description:
This MassBank record with Accession MSBNK-BS-BS001017 contains the MS2 mass spectrum of 3-(6'-O-Malonyl)-Glu-28-Glu Medicagenic acid (NMR) with the InChIkey YOXRCWBQUFOFDB-DELBEMASSA-N.
Chemical Info
| InChI | InChI=1S/C45H68O19/c1-40(2)11-13-45(39(59)64-37-34(56)31(53)29(51)23(18-46)61-37)14-12-42(4)20(21(45)16-40)7-8-25-41(3)17-22(47)35(44(6,38(57)58)26(41)9-10-43(25,42)5)63-36-33(55)32(54)30(52)24(62-36)19-60-28(50)15-27(48)49/h7,21-26,29-37,46-47,51-56H,8-19H2,1-6H3,(H,48,49)(H,57,58)/t21-,22-,23+,24+,25?,26?,29+,30+,31-,32-,33+,34+,35-,36-,37-,41+,42+,43+,44-,45-/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]6O[C@@H]([C@H]([C@@H]([C@H]6O)O)O)CO)=O)[H])C)C)C)(C)C(=O)O)O[C@@H]7O[C@@H]([C@H]([C@@H]([C@H]7O)O)O)COC(CC(O)=O)=O)O |
| InChI Key | YOXRCWBQUFOFDB-DELBEMASSA-N |
| Molecular Formula | C45H68O19 |
| Exact Mass | 912.436 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 | d3084398-2fe5-4aad-89a3-4e98ec8d6844 |
| Package id | msbnk-bs-bs001017 |
| Resource type | HTML |
| State | active |