3-(3'-O-Malonyl)Glu(1-4)Glu-28-Glu Bayogenin (NMR)
URL: https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BS-BS001160
Dataset description:
This MassBank record with Accession MSBNK-BS-BS001160 contains the MS2 mass spectrum of 3-(3'-O-Malonyl)Glu(1-4)Glu-28-Glu Bayogenin (NMR) with the InChIkey RHZZPKBPURDXHT-PDXZTVMWSA-N.
Chemical Info
| InChI | InChI=1S/C51H80O23/c1-46(2)11-13-51(45(67)74-43-37(65)35(63)33(61)26(19-53)69-43)14-12-49(5)22(23(51)16-46)7-8-29-47(3)17-24(56)41(48(4,21-55)28(47)9-10-50(29,49)6)73-44-38(66)40(71-31(59)15-30(57)58)39(27(20-54)70-44)72-42-36(64)34(62)32(60)25(18-52)68-42/h7,23-29,32-44,52-56,60-66H,8-21H2,1-6H3,(H,57,58)/t23-,24-,25+,26+,27+,28?,29?,32+,33+,34-,35-,36+,37+,38+,39+,40+,41-,42-,43-,44-,47-,48-,49+,50+,51-/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)OC(=O)CC(=O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)CO)O |
| InChI Key | RHZZPKBPURDXHT-PDXZTVMWSA-N |
| Molecular Formula | C51H80O23 |
| Exact Mass | 1060.509 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 | 6f38f359-1a5f-4b8c-b721-b645ccf73155 |
| Package id | msbnk-bs-bs001160 |
| Resource type | HTML |
| State | active |