Digitonin
URL: https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN-PR308554
Dataset description:
This MassBank record with Accession MSBNK-RIKEN-PR308554 contains the MS2 mass spectrum of Digitonin with the InChIkey UVYVLBIGDKGWPX-UHFFFAOYSA-N.
Source: Digitonin
Chemical Info
| InChI | InChI=1S/C56H92O29/c1-19-7-10-56(75-17-19)20(2)31-45(85-56)37(67)32-22-6-5-21-11-26(24(61)12-55(21,4)23(22)8-9-54(31,32)3)76-50-42(72)39(69)44(30(16-60)80-50)81-53-48(47(36(66)29(15-59)79-53)83-49-40(70)33(63)25(62)18-74-49)84-52-43(73)46(35(65)28(14-58)78-52)82-51-41(71)38(68)34(64)27(13-57)77-51/h19-53,57-73H,5-18H2,1-4H3 |
|---|---|
| SMILES | CC1C2C(OC11CCC(C)CO1)C(O)C1C3CCC4CC(OC5OC(CO)C(OC6OC(CO)C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(O)C5O)C(O)CC4(C)C3CCC21C |
| InChI Key | UVYVLBIGDKGWPX-UHFFFAOYSA-N |
| Molecular Formula | C56H92O29 |
| Exact Mass | 1229.323 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 | 9fa36d37-7b82-4724-ab80-90d5160fa186 |
| Package id | msbnk-riken-pr308554 |
| Resource type | HTML |
| State | active |