3-Glucuronyl-22-DDMP Soyasapogenol B (NMR)
URL: https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BS-BS001112
Dataset description:
This MassBank record with Accession MSBNK-BS-BS001112 contains the MS2 mass spectrum of 3-Glucuronyl-22-DDMP Soyasapogenol B (NMR) with the InChIkey JNXGVLRHSYOTKM-AIGSDHBOSA-N.
Chemical Info
| InChI | InChI=1S/C42H64O12/c1-21-30(45)24(44)17-29(51-21)52-28-19-37(2,3)18-23-22-9-10-26-39(5)13-12-27(53-36-33(48)31(46)32(47)34(54-36)35(49)50)40(6,20-43)25(39)11-14-42(26,8)41(22,7)16-15-38(23,28)4/h9,23,25-29,31-34,36,43,45-48H,10-20H2,1-8H3,(H,49,50)/t23-,25?,26?,27-,28+,29+,31-,32-,33+,34-,36+,38+,39-,40+,41+,42+/m0/s1 |
|---|---|
| SMILES | C1[C@@H]([C@@](C2[C@](C1)(C3[C@@](CC2)([C@]4(C(=CC3)[C@]5([C@@](CC4)([C@@H](CC(C5)(C)C)O[C@H]6OC(=C(C(C6)=O)O)C)C)[H])C)C)C)(CO)C)O[C@@H]7O[C@@H]([C@H]([C@@H]([C@H]7O)O)O)C(O)=O |
| InChI Key | JNXGVLRHSYOTKM-AIGSDHBOSA-N |
| Molecular Formula | C42H64O12 |
| Exact Mass | 760.440 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 | c57126b3-6e5f-47c8-a68f-e93fa70c5abc |
| Package id | msbnk-bs-bs001112 |
| Resource type | HTML |
| State | active |