3-((3'-Malonyl)Xyl)-28-Glu Polygalagenin (NMR)
URL: https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BS-BS001200
Dataset description:
This MassBank record with Accession MSBNK-BS-BS001200 contains the MS2 mass spectrum of 3-((3'-Malonyl)Xyl)-28-Glu Polygalagenin (NMR) with the InChIkey SNGYMHPNQVEJCO-HUSOEYKKSA-N.
Chemical Info
| InChI | InChI=1S/C44H66O17/c1-39(2)11-13-44(38(56)61-37-32(54)31(53)30(52)25(18-45)58-37)14-12-42(5)21(22(44)16-39)7-8-27-40(3)17-23(47)35(41(4,20-46)26(40)9-10-43(27,42)6)60-36-33(55)34(24(48)19-57-36)59-29(51)15-28(49)50/h7,20,22-27,30-37,45,47-48,52-55H,8-19H2,1-6H3,(H,49,50)/t22-,23-,24+,25+,26?,27?,30+,31-,32+,33+,34-,35-,36-,37-,40-,41-,42+,43+,44-/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)C([H])=O)O[C@@H]7OC[C@H]([C@@H]([C@H]7O)OC(=O)CC(=O)O)O)O |
| InChI Key | SNGYMHPNQVEJCO-HUSOEYKKSA-N |
| Molecular Formula | C44H66O17 |
| Exact Mass | 866.430 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 | 9acc5d86-113a-44ac-84fe-77b5c973f72f |
| Package id | msbnk-bs-bs001200 |
| Resource type | HTML |
| State | active |