| SpectraBase Compound ID | CV5VAeexg4j |
|---|---|
| InChI | InChI=1S/C22H28O9/c1-11(2)20(25)31-19-17-12(3)21(26)30-16(17)9-14(10-23)7-6-8-15(22(27)28-5)18(19)29-13(4)24/h8-9,11,16-19,23H,3,6-7,10H2,1-2,4-5H3/b14-9+,15-8+ |
| InChIKey | LEXNOTHTGXEEKQ-LPSKSUNQSA-N |
| Mol Weight | 436.46 g/mol |
| Molecular Formula | C22H28O9 |
| Exact Mass | 436.173332 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | CQuYePspS6d |
|---|---|
| Name | Melcanthin E |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 436.173332473 u |
| Formula | C22H28O9 |
| InChI | InChI=1S/C22H28O9/c1-11(2)20(25)31-19-17-12(3)21(26)30-16(17)9-14(10-23)7-6-8-15(22(27)28-5)18(19)29-13(4)24/h8-9,11,16-19,23H,3,6-7,10H2,1-2,4-5H3/b14-9+,15-8+ |
| InChIKey | LEXNOTHTGXEEKQ-LPSKSUNQSA-N |
| Molecular Weight | 436.457 g/mol |
| SMILES | C1\C=C/(C(C(C2C(C(OC2\C=C/(C1)CO)=O)=C)OC(C(C)C)=O)OC(C)=O)C(OC)=O |