3-((3'-Malonyl)GlcA)-28-Xyl(1-4)Rha(1-2)Ara...
URL: https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BS-BS001225
Dataset description:
This MassBank record with Accession MSBNK-BS-BS001225 contains the MS2 mass spectrum of 3-((3'-Malonyl)GlcA)-28-Xyl(1-4)Rha(1-2)Ara Medicagenic acid (NMR) with the InChIkey...
Source: 3-((3'-Malonyl)GlcA)-28-Xyl(1-4)Rha(1-2)Ara Medicagenic acid (NMR)
Chemical Info
| InChI | InChI=1S/C55H82O27/c1-21-38(78-44-34(65)31(62)25(57)19-74-44)33(64)35(66)45(76-21)80-41-32(63)26(58)20-75-47(41)82-49(73)55-14-12-50(2,3)17-23(55)22-8-9-27-51(4)18-24(56)42(54(7,48(71)72)28(51)10-11-53(27,6)52(22,5)13-15-55)81-46-37(68)39(77-30(61)16-29(59)60)36(67)40(79-46)43(69)70/h8,21,23-28,31-42,44-47,56-58,62-68H,9-20H2,1-7H3,(H,59,60)(H,69,70)(H,71,72)/t21-,23-,24-,25+,26-,27?,28?,31-,32-,33-,34+,35+,36-,37+,38-,39-,40-,41+,42-,44-,45-,46-,47-,51+,52+,53+,54-,55-/m0/s1 |
|---|---|
| SMILES | [C@H]1([C@@H]([C@@](C(=O)O)(C2[C@](C1)(C3[C@@](CC2)([C@]4(C(=CC3)[C@]5([C@@](CC4)(CCC(C5)(C)C)C(O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O)=O)[H])C)C)C)C)O[C@@H]9O[C@@H]([C@H]([C@@H]([C@H]9O)OC(CC(O)=O)=O)O)C(O)=O)O |
| InChI Key | IPLMQKWUDWDMPO-USYHJYQFSA-N |
| Molecular Formula | C55H82O27 |
| Exact Mass | 1174.504 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 | 4fb97597-d021-4d1b-9b9e-898f5e3b6f04 |
| Package id | msbnk-bs-bs001225 |
| Resource type | HTML |
| State | active |