3-Glu-(1-2)Ara-28-Glu Hederagenin (NMR)
URL: https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BS-BS001139
Dataset description:
This MassBank record with Accession MSBNK-BS-BS001139 contains the MS2 mass spectrum of 3-Glu-(1-2)Ara-28-Glu Hederagenin (NMR) with the InChIkey MFUIQYJWLPDASM-JVXCVNMSSA-N.
Chemical Info
| InChI | InChI=1S/C48H78O17/c1-43(2)13-15-48(42(60)65-41-39(59)38(58)36(56)29(20-50)63-41)16-14-46(5)24(25(48)18-43)7-8-31-44(3)11-10-32(45(4,22-51)30(44)9-12-47(31,46)6)64-40-23(33(53)26(52)21-61-40)17-27-34(54)37(57)35(55)28(19-49)62-27/h7,23,25-41,49-59H,8-22H2,1-6H3/t23-,25+,26+,27+,28-,29-,30?,31?,32+,33-,34+,35-,36-,37-,38+,39-,40+,41+,44+,45+,46-,47-,48+/m1/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]7OC[C@@H]([C@@H]([C@H]7C[C@@H]8O[C@@H]([C@H]([C@@H]([C@H]8O)O)O)CO)O)O |
| InChI Key | MFUIQYJWLPDASM-JVXCVNMSSA-N |
| Molecular Formula | C48H78O17 |
| Exact Mass | 926.524 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 | f530c861-014a-4e40-b953-3915a591c629 |
| Package id | msbnk-bs-bs001139 |
| Resource type | HTML |
| State | active |