Glycyrrhizic acid
URL: https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BS-BS003796
Dataset description:
This MassBank record with Accession MSBNK-BS-BS003796 contains the MS2 mass spectrum of Glycyrrhizic acid with the InChIkey LPLVUJXQOOQHMX-QWBHMCJMSA-N.
Source: Glycyrrhizic acid
Chemical Info
| InChI | InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1 |
|---|---|
| SMILES | C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O |
| InChI Key | LPLVUJXQOOQHMX-QWBHMCJMSA-N |
| Molecular Formula | C42H62O16 |
| Exact Mass | 822.404 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 | cb645bba-a084-4b2d-a4dc-57dde6bb297b |
| Package id | msbnk-bs-bs003796 |
| Resource type | HTML |
| State | active |