Rutine
URL: https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Washington_State_Univ-BML00125
Dataset description:
This MassBank record with Accession MSBNK-Washington_State_Univ-BML00125 contains the MS2 mass spectrum of Rutine with the InChIkey IKGXIBQEEMLURG-NVPNHPEKSA-N.
Source: Rutine
Chemical Info
| InChI | InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 |
|---|---|
| SMILES | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O |
| InChI Key | IKGXIBQEEMLURG-NVPNHPEKSA-N |
| Molecular Formula | C27H30O16 |
| Exact Mass | 610.153 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-ShareAlike 4.0 International (CC BY-SA 4.0) |
| Id | 7dc3aae8-10ac-46b3-aa2c-49d38af4508d |
| Package id | msbnk-washington_state_univ-bml00125 |
| Resource type | HTML |
| State | active |