3-Ara-28-Glu Hederagenin (NMR)
URL: https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BS-BS001154
Dataset description:
This MassBank record with Accession MSBNK-BS-BS001154 contains the MS2 mass spectrum of 3-Ara-28-Glu Hederagenin (NMR) with the InChIkey UCVNVSOIAFGLPL-FBTWDWMFSA-N.
Source: 3-Ara-28-Glu Hederagenin (NMR)
Chemical Info
| InChI | InChI=1S/C41H66O13/c1-36(2)13-15-41(35(50)54-34-32(49)30(47)29(46)24(18-42)52-34)16-14-39(5)21(22(41)17-36)7-8-26-37(3)11-10-27(53-33-31(48)28(45)23(44)19-51-33)38(4,20-43)25(37)9-12-40(26,39)6/h7,22-34,42-49H,8-20H2,1-6H3/t22-,23-,24+,25?,26?,27-,28-,29+,30-,31+,32+,33-,34-,37-,38-,39+,40+,41-/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]7OC[C@@H]([C@@H]([C@H]7O)O)O |
| InChI Key | UCVNVSOIAFGLPL-FBTWDWMFSA-N |
| Molecular Formula | C41H66O13 |
| Exact Mass | 766.450 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 | a933adbd-c448-4343-a197-3c2f67d9e91c |
| Package id | msbnk-bs-bs001154 |
| Resource type | HTML |
| State | active |