Soyasapogenol B base + O-dHex, O-HexA-HexA-dHex
URL: https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN-PR310689
Dataset description:
This MassBank record with Accession MSBNK-RIKEN-PR310689 contains the MS2 mass spectrum of Soyasapogenol B base + O-dHex, O-HexA-HexA-dHex with the InChIkey BZPDIKFPGLGIHP-UHFFFAOYSA-N.
Chemical Info
| InChI | InChI=1S/C54H86O23/c1-21-29(56)31(58)37(64)45(70-21)73-28-19-50(5)16-17-53(8)23(24(50)18-49(28,3)4)10-11-26-51(6)14-13-27(52(7,20-55)25(51)12-15-54(26,53)9)72-47-41(35(62)33(60)39(74-47)43(66)67)77-48-42(36(63)34(61)40(75-48)44(68)69)76-46-38(65)32(59)30(57)22(2)71-46/h10,21-22,24-42,45-48,55-65H,11-20H2,1-9H3,(H,66,67)(H,68,69) |
|---|---|
| SMILES | CC1OC(OC2CC3(C)CCC4(C)C(=CCC5C6(C)CCC(OC7OC(C(O)C(O)C7OC7OC(C(O)C(O)C7OC7OC(C)C(O)C(O)C7O)C(O)=O)C(O)=O)C(C)(CO)C6CCC45C)C3CC2(C)C)C(O)C(O)C1O |
| InChI Key | BZPDIKFPGLGIHP-UHFFFAOYSA-N |
| Molecular Formula | C54H86O23 |
| Exact Mass | 1103.259 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 | f784423a-5995-460f-8a27-92bb454632a1 |
| Package id | msbnk-riken-pr310689 |
| Resource type | HTML |
| State | active |