3-Glu-28-Glu Medicagenic acid (NMR)
URL: https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BS-BS001158
Dataset description:
This MassBank record with Accession MSBNK-BS-BS001158 contains the MS2 mass spectrum of 3-Glu-28-Glu Medicagenic acid (NMR) with the InChIkey LFWLYNKBYSIXAH-UFPRFPELSA-N.
Chemical Info
| InChI | InChI=1S/C42H66O16/c1-37(2)11-13-42(36(54)58-34-31(51)29(49)27(47)23(18-44)56-34)14-12-39(4)19(20(42)15-37)7-8-24-38(3)16-21(45)32(41(6,35(52)53)25(38)9-10-40(24,39)5)57-33-30(50)28(48)26(46)22(17-43)55-33/h7,20-34,43-51H,8-18H2,1-6H3,(H,52,53)/t20-,21-,22+,23+,24?,25?,26+,27+,28-,29-,30+,31+,32-,33-,34-,38+,39+,40+,41-,42-/m0/s1 |
|---|---|
| SMILES | [C@H]1([C@@H]([C@@](C(=O)O)(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)O[C@@H]7O[C@@H]([C@H]([C@@H]([C@H]7O)O)O)CO)O |
| InChI Key | LFWLYNKBYSIXAH-UFPRFPELSA-N |
| Molecular Formula | C42H66O16 |
| Exact Mass | 826.435 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 | 76c9a33d-f214-4751-93ce-5afcfc3a1eb1 |
| Package id | msbnk-bs-bs001158 |
| Resource type | HTML |
| State | active |