3-(Rha(1-2)Glu(1-2)Glu-28-Glu Hederagenin (NMR)
URL: https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BS-BS001149
Dataset description:
This MassBank record with Accession MSBNK-BS-BS001149 contains the MS mass spectrum of 3-(Rha(1-2)Glu(1-2)Glu-28-Glu Hederagenin (NMR) with the InChIkey RJAYNHZZCRJAEA-BUZSGSMCSA-N.
Chemical Info
| InChI | InChI=1S/C54H88O23/c1-23-32(59)36(63)40(67)44(70-23)75-43-39(66)35(62)28(21-57)73-47(43)76-42-38(65)34(61)27(20-56)72-46(42)74-31-11-12-50(4)29(51(31,5)22-58)10-13-53(7)30(50)9-8-24-25-18-49(2,3)14-16-54(25,17-15-52(24,53)6)48(69)77-45-41(68)37(64)33(60)26(19-55)71-45/h8,23,25-47,55-68H,9-22H2,1-7H3/t23-,25-,26+,27+,28+,29?,30?,31-,32-,33+,34+,35+,36+,37-,38-,39-,40+,41+,42+,43+,44-,45-,46-,47-,50-,51-,52+,53+,54-/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)(C)CO)O[C@@H]7O[C@@H]([C@H]([C@@H]([C@H]7O[C@@H]8O[C@@H]([C@H]([C@@H]([C@H]8O[C@@H]9O[C@H]([C@@H]([C@H]([C@H]9O)O)O)C)O)O)CO)O)O)CO |
| InChI Key | RJAYNHZZCRJAEA-BUZSGSMCSA-N |
| Molecular Formula | C54H88O23 |
| Exact Mass | 1104.572 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 | d7140fd6-f205-4762-b536-e84a5395d6ce |
| Package id | msbnk-bs-bs001149 |
| Resource type | HTML |
| State | active |