| SpectraBase Compound ID | FlXOrguIZjR |
|---|---|
| InChI | InChI=1S/C24H36O12/c1-12(25)33-9-13-8-15(28-3)18-14(22(26)32-7)10-34-23(17(13)18)36-24-21(31-6)20(30-5)19(29-4)16(35-24)11-27-2/h8,10,15-21,23-24H,9,11H2,1-7H3/t15-,16+,17+,18-,19+,20-,21+,23-,24-/m0/s1 |
| InChIKey | HLATXEMOUOJMFG-HNFXUQSOSA-N |
| Mol Weight | 516.5 g/mol |
| Molecular Formula | C24H36O12 |
| Exact Mass | 516.220677 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | F3zaDbVCKhj |
|---|---|
| Name | Asperulosidic acid, 6me derivative |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 516.220676587 u |
| Formula | C24H36O12 |
| InChI | InChI=1S/C24H36O12/c1-12(25)33-9-13-8-15(28-3)18-14(22(26)32-7)10-34-23(17(13)18)36-24-21(31-6)20(30-5)19(29-4)16(35-24)11-27-2/h8,10,15-21,23-24H,9,11H2,1-7H3/t15-,16+,17+,18-,19+,20-,21+,23-,24-/m0/s1 |
| InChIKey | HLATXEMOUOJMFG-HNFXUQSOSA-N |
| Molecular Weight | 516.540 g/mol |
| SMILES | [C@]1([C@]2([C@@](C(=CO1)C(=O)OC)([C@](C=C2COC(=O)C)(OC)[H])[H])[H])(O[C@]1([C@](OC)([C@@](OC)([C@](OC)([C@](O1)(COC)[H])[H])[H])[H])[H])[H] |