Saikosaponin D
URL: https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN-PR304388
Dataset description:
This MassBank record with Accession MSBNK-RIKEN-PR304388 contains the MS2 mass spectrum of Saikosaponin D with the InChIkey KYWSCMDFVARMPN-DISCDMJRSA-N.
Source: Saikosaponin D
Chemical Info
| InChI | InChI=1S/C42H68O13/c1-21-28(46)33(55-34-31(49)30(48)29(47)22(18-43)53-34)32(50)35(52-21)54-27-10-11-37(4)23(38(27,5)19-44)8-12-39(6)24(37)9-13-42-25-16-36(2,3)14-15-41(25,20-51-42)26(45)17-40(39,42)7/h9,13,21-35,43-50H,8,10-12,14-20H2,1-7H3/t21-,22?,23-,24-,25?,26?,27+,28?,29?,30?,31-,32-,33?,34?,35+,37+,38+,39-,40+,41-,42?/m1/s1 |
|---|---|
| SMILES | C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=CC35OC[C@@]6(CCC(C)(C)CC36)C(O)C[C@@]45C)[C@]2(C)CO)[C@H](O)C(OC2OC(CO)C(O)C(O)[C@H]2O)C1O |
| InChI Key | KYWSCMDFVARMPN-DISCDMJRSA-N |
| Molecular Formula | C42H68O13 |
| Exact Mass | 780.993 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 | da7bc366-bf3a-49ed-bf8e-ee3aa01481ef |
| Package id | msbnk-riken-pr304388 |
| Resource type | HTML |
| State | active |