| SpectraBase Compound ID | QkLeqWVukU |
|---|---|
| InChI | InChI=1S/C28H38O5/c1-19(14-17-29)12-13-22-20(2)18-23(33-25(30)21-10-7-6-8-11-21)24-27(22,3)15-9-16-28(24,4)26(31)32-5/h6-8,10-11,14,22-24,29H,2,9,12-13,15-18H2,1,3-5H3/b19-14+/t22-,23-,24?,27-,28-/m1/s1 |
| InChIKey | ZSOGLKWTMKROGL-FJHLEROASA-N |
| Mol Weight | 454.6 g/mol |
| Molecular Formula | C28H38O5 |
| Exact Mass | 454.271924 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 3fBP6NItoe |
|---|---|
| Name | Scoparic acid A - methyl ester |
| Alternate Name(s) | Methyl 4,10-dimethyl-9-(5'-hydroxy-3'-methyl-3'-pentenyl)-6-(benzoyloxy)-8-methylene-(decahydro)-naphtalene-4-carboxylate |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C28H38O5 |
| InChI | InChI=1S/C28H38O5/c1-19(14-17-29)12-13-22-20(2)18-23(33-25(30)21-10-7-6-8-11-21)24-27(22,3)15-9-16-28(24,4)26(31)32-5/h6-8,10-11,14,22-24,29H,2,9,12-13,15-18H2,1,3-5H3/b19-14+/t22-,23-,24?,27-,28-/m1/s1 |
| InChIKey | ZSOGLKWTMKROGL-FJHLEROASA-N |
| Molecular Weight | 454.607 g/mol |
| SMILES | OC\C=C\(CC[C@]1([C@@]2(C([C@@](C(=O)OC)(C)CCC2)[C@](OC(=O)c2ccccc2)(CC1=C)[H])C)[H])C |
| SPLASH | splash10-0a90-8900000000-0db6f28db492cd5191d1 |
| Source of Spectrum | X2-55-1753-4 |
| Wiley ID | 1604666 |