alpha-Hederin
URL: https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN-PR301876
Dataset description:
This MassBank record with Accession MSBNK-RIKEN-PR301876 contains the MS2 mass spectrum of alpha-Hederin with the InChIkey KEOITPILCOILGM-LLJOFIFVSA-N.
Source: alpha-Hederin
Chemical Info
| InChI | InChI=1S/C41H66O12/c1-21-28(44)30(46)31(47)33(51-21)53-32-29(45)24(43)19-50-34(32)52-27-11-12-37(4)25(38(27,5)20-42)10-13-40(7)26(37)9-8-22-23-18-36(2,3)14-16-41(23,35(48)49)17-15-39(22,40)6/h8,21,23-34,42-47H,9-20H2,1-7H3,(H,48,49)/t21-,23-,24-,25+,26+,27-,28-,29-,30+,31+,32+,33-,34-,37-,38-,39+,40+,41-/m0/s1 |
|---|---|
| SMILES | C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)CO[C@H]2O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)CC[C@@]5(CC[C@@]43C)C(O)=O)[C@]2(C)CO)[C@H](O)[C@H](O)[C@H]1O |
| InChI Key | KEOITPILCOILGM-LLJOFIFVSA-N |
| Molecular Formula | C41H66O12 |
| Exact Mass | 750.967 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 | e7055c3d-a6b0-49e0-97e2-c44a3c624f7c |
| Package id | msbnk-riken-pr301876 |
| Resource type | HTML |
| State | active |