Soyasapogenol B base + O-HexA-dHex-dHex-Pen
URL: https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN-PR310684
Dataset description:
This MassBank record with Accession MSBNK-RIKEN-PR310684 contains the MS2 mass spectrum of Soyasapogenol B base + O-HexA-dHex-dHex-Pen with the InChIkey JDICAJDVZQOPIE-UHFFFAOYSA-N.
Chemical Info
| InChI | InChI=1S/C53H86O21/c1-22-31(56)34(59)38(63)44(68-22)71-30-19-48(3,4)18-25-24-10-11-28-50(6)14-13-29(51(7,21-54)27(50)12-15-53(28,9)52(24,8)17-16-49(25,30)5)70-47-42(37(62)36(61)40(72-47)43(65)66)74-46-41(33(58)26(55)20-67-46)73-45-39(64)35(60)32(57)23(2)69-45/h10,22-23,25-42,44-47,54-64H,11-21H2,1-9H3,(H,65,66) |
|---|---|
| SMILES | O=C(O)C9OC(OC3CCC4(C)(C5CC=C2C6CC(C)(C)CC(OC1OC(C)C(O)C(O)C1(O))C6(C)(CCC2(C)C5(C)(CCC4(C3(C)(CO))))))C(OC8OCC(O)C(O)C8(OC7OC(C)C(O)C(O)C7(O)))C(O)C9(O) |
| InChI Key | JDICAJDVZQOPIE-UHFFFAOYSA-N |
| Molecular Formula | C53H86O21 |
| Exact Mass | 1059.250 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 | e1cc981e-98f9-46d6-9ffc-9418b9502b3f |
| Package id | msbnk-riken-pr310684 |
| Resource type | HTML |
| State | active |