3-GlcA-22-(Glc(1-4)DDMP Soyasapogenol B (NMR)
URL: https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BS-BS001195
Dataset description:
This MassBank record with Accession MSBNK-BS-BS001195 contains the MS mass spectrum of 3-GlcA-22-(Glc(1-4)DDMP Soyasapogenol B (NMR) with the InChIkey YJDAFFBQORMFHS-JGXZJSHWSA-N.
Chemical Info
| InChI | InChI=1S/C48H74O17/c1-22-38(64-41-36(56)33(53)32(52)26(20-49)61-41)25(51)17-31(60-22)62-30-19-43(2,3)18-24-23-9-10-28-45(5)13-12-29(63-42-37(57)34(54)35(55)39(65-42)40(58)59)46(6,21-50)27(45)11-14-48(28,8)47(23,7)16-15-44(24,30)4/h9,24,26-37,39,41-42,49-50,52-57H,10-21H2,1-8H3,(H,58,59)/t24-,26+,27?,28?,29-,30+,31+,32+,33-,34-,35-,36+,37+,39-,41-,42+,44+,45-,46+,47+,48+/m0/s1 |
|---|---|
| SMILES | C1[C@@H]([C@](C2[C@](C1)(C3[C@@](CC2)([C@]4(C(=CC3)[C@]5([C@@](CC4)([C@@H](CC(C5)(C)C)O[C@H]6OC(=C(C(C6)=O)O[C@@H]7O[C@@H]([C@H]([C@@H]([C@H]7O)O)O)CO)C)C)[H])C)C)C)(C)CO)O[C@@H]8O[C@@H]([C@H]([C@@H]([C@H]8O)O)O)C(=O)O |
| InChI Key | YJDAFFBQORMFHS-JGXZJSHWSA-N |
| Molecular Formula | C48H74O17 |
| Exact Mass | 922.493 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 | 3879c54b-42b9-4ac5-b156-56be98cb4a91 |
| Package id | msbnk-bs-bs001195 |
| Resource type | HTML |
| State | active |