4'-O-(Glucuronyl-(1-3)-2'-E-Feruloyl-O-glucuron...
URL: https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BS-BS001094
Dataset description:
This MassBank record with Accession MSBNK-BS-BS001094 contains the MS mass spectrum of 4'-O-(Glucuronyl-(1-3)-2'-E-Feruloyl-O-glucuronyl)-(1-2)-glucuronyl Apigenin (NMR) with the InChIkey...
Source: 4'-O-(Glucuronyl-(1-3)-2'-E-Feruloyl-O-glucuronyl)-(1-2)-glucuronyl Apigenin (NMR)
Chemical Info
| InChI | InChI=1S/C43H42O26/c1-61-22-10-14(2-8-18(22)45)3-9-24(48)64-37-32(65-41-30(53)26(49)27(50)33(66-41)38(55)56)31(54)35(40(59)60)68-43(37)69-36-29(52)28(51)34(39(57)58)67-42(36)62-17-6-4-15(5-7-17)21-13-20(47)25-19(46)11-16(44)12-23(25)63-21/h2-13,26-37,41-46,49-54H,1H3,(H,55,56)(H,57,58)(H,59,60)/b9-3+/t26-,27-,28-,29-,30+,31-,32-,33-,34-,35-,36+,37+,41+,42+,43-/m0/s1 |
|---|---|
| SMILES | C1(=CC(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O[C@@H]4O[C@H](C(=O)O)[C@H]([C@@H]([C@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(O)=O)O)O)O)OC(/C=C/C7=CC=C(C(OC)=C7)O)=O)O)O)O)O |
| InChI Key | DZQSHMPRUIQXPF-LDHFKLKISA-N |
| Molecular Formula | C43H42O26 |
| Exact Mass | 974.196 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 | b9ee5f34-160f-410e-91dc-71b5e43e3b86 |
| Package id | msbnk-bs-bs001094 |
| Resource type | HTML |
| State | active |