3-Glu(1-2)Glu-28-Glu Hederagenin (NMR)
URL: https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BS-BS001125
Dataset description:
This MassBank record with Accession MSBNK-BS-BS001125 contains the MS mass spectrum of 3-Glu(1-2)Glu-28-Glu Hederagenin (NMR) with the InChIkey GOIICROVOYDKKG-RMOCACDQSA-N.
Chemical Info
| InChI | InChI=1S/C48H78O19/c1-43(2)13-15-48(42(61)67-40-37(60)34(57)31(54)25(19-50)63-40)16-14-46(5)22(23(48)17-43)7-8-28-44(3)11-10-29(45(4,21-52)27(44)9-12-47(28,46)6)65-41-38(35(58)32(55)26(20-51)64-41)66-39-36(59)33(56)30(53)24(18-49)62-39/h7,23-41,49-60H,8-21H2,1-6H3/t23-,24+,25+,26+,27?,28?,29-,30+,31+,32+,33-,34-,35-,36+,37+,38+,39-,40-,41-,44-,45-,46+,47+,48-/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)O)O)CO)O)O)CO |
| InChI Key | GOIICROVOYDKKG-RMOCACDQSA-N |
| Molecular Formula | C48H78O19 |
| Exact Mass | 958.514 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 | e7b0adeb-a4f5-4ec6-9b4e-9ee5e19f5cea |
| Package id | msbnk-bs-bs001125 |
| Resource type | HTML |
| State | active |