3-GlcA-28-Glc-4-Epi Hederagenin (NMR)
URL: https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BS-BS001192
Dataset description:
This MassBank record with Accession MSBNK-BS-BS001192 contains the MS mass spectrum of 3-GlcA-28-Glc-4-Epi Hederagenin (NMR) with the InChIkey RZQHWSDMLZHIRN-FDKLSIBUSA-N.
Chemical Info
| InChI | InChI=1S/C42H66O15/c1-37(2)13-15-42(36(53)57-34-30(49)27(46)26(45)22(18-43)54-34)16-14-40(5)20(21(42)17-37)7-8-24-38(3)11-10-25(39(4,19-44)23(38)9-12-41(24,40)6)55-35-31(50)28(47)29(48)32(56-35)33(51)52/h7,21-32,34-35,43-50H,8-19H2,1-6H3,(H,51,52)/t21-,22+,23?,24?,25-,26+,27-,28-,29-,30+,31+,32-,34-,35+,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)(CCC(C5)(C)C)C(O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)=O)[H])C)C)C)(CO)C)O[C@@H]7O[C@@H]([C@H]([C@@H]([C@H]7O)O)O)C(=O)O |
| InChI Key | RZQHWSDMLZHIRN-FDKLSIBUSA-N |
| Molecular Formula | C42H66O15 |
| Exact Mass | 810.440 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 | f25f624a-0e27-497b-8189-c7a57a07fab9 |
| Package id | msbnk-bs-bs001192 |
| Resource type | HTML |
| State | active |