3-GluA-28-Xyl(1-4)Rha(1-2)Ara Zanhic acid (NMR)
URL: https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BS-BS001171
Dataset description:
This MassBank record with Accession MSBNK-BS-BS001171 contains the MS2 mass spectrum of 3-GluA-28-Xyl(1-4)Rha(1-2)Ara Zanhic acid (NMR) with the InChIkey XBQCXFMLWNUHRQ-GRUHRAIASA-N.
Chemical Info
| InChI | InChI=1S/C52H80O25/c1-19-36(73-41-33(62)28(57)23(54)17-70-41)32(61)35(64)42(72-19)75-38-29(58)24(55)18-71-44(38)77-46(69)52-13-12-47(2,3)14-21(52)20-8-9-25-48(4)15-22(53)39(76-43-34(63)30(59)31(60)37(74-43)40(65)66)51(7,45(67)68)26(48)10-11-49(25,5)50(20,6)16-27(52)56/h8,19,21-39,41-44,53-64H,9-18H2,1-7H3,(H,65,66)(H,67,68)/t19-,21-,22-,23+,24-,25?,26?,27+,28-,29-,30-,31-,32-,33+,34+,35+,36-,37-,38+,39-,41-,42-,43-,44-,48+,49+,50+,51-,52+/m0/s1 |
|---|---|
| SMILES | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC(=O)[C@]34CCC(C[C@H]3C5=CCC6[C@]([C@@]5(C[C@H]4O)C)(CCC7[C@@]6(C[C@@H]([C@@H]([C@@]7(C)C(=O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)O)O)O)O)O)C)C)(C)C)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O |
| InChI Key | XBQCXFMLWNUHRQ-GRUHRAIASA-N |
| Molecular Formula | C52H80O25 |
| Exact Mass | 1104.499 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 | 3c465d5a-8478-4bec-964b-97badeb1dd6c |
| Package id | msbnk-bs-bs001171 |
| Resource type | HTML |
| State | active |