3-Gal(1-2)GluA Soyasapogenol B (NMR)
URL: https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BS-BS001122
Dataset description:
This MassBank record with Accession MSBNK-BS-BS001122 contains the MS2 mass spectrum of 3-Gal(1-2)GluA Soyasapogenol B (NMR) with the InChIkey OKIHRVKXRCAJFQ-VAJUJSSWSA-N.
Chemical Info
| InChI | InChI=1S/C42H68O14/c1-37(2)16-21-20-8-9-24-39(4)12-11-26(40(5,19-44)23(39)10-13-42(24,7)41(20,6)15-14-38(21,3)25(45)17-37)54-36-33(30(49)29(48)32(55-36)34(51)52)56-35-31(50)28(47)27(46)22(18-43)53-35/h8,21-33,35-36,43-50H,9-19H2,1-7H3,(H,51,52)/t21-,22+,23?,24?,25+,26-,27-,28-,29-,30-,31+,32-,33+,35-,36+,38+,39-,40+,41+,42+/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])C)C)C)(CO)C)O[C@@H]6O[C@@H]([C@H]([C@@H]([C@H]6O[C@@H]7O[C@@H]([C@@H]([C@@H]([C@H]7O)O)O)CO)O)O)C(O)=O |
| InChI Key | OKIHRVKXRCAJFQ-VAJUJSSWSA-N |
| Molecular Formula | C42H68O14 |
| Exact Mass | 796.461 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 | f755a24e-bfa0-440f-91d9-4e9a6775c447 |
| Package id | msbnk-bs-bs001122 |
| Resource type | HTML |
| State | active |