| SpectraBase Compound ID | LH7ZpXkNLg1 |
|---|---|
| InChI | InChI=1S/C33H36O8/c1-16(2)8-9-20-26-19(11-12-30(4,5)39-26)24(34)23-25(35)21-14-18-15-22-31(6,7)41-32(28(18)36,13-10-17(3)29(37)38)33(21,22)40-27(20)23/h8,10-12,14,18,22,34H,9,13,15H2,1-7H3,(H,37,38)/b17-10-/t18-,22+,32+,33-/m1/s1 |
| InChIKey | COVMVPHACFXMAX-OYNOKLRGSA-N |
| Mol Weight | 560.6 g/mol |
| Molecular Formula | C33H36O8 |
| Exact Mass | 560.241018 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | CeiaoCYYNzY |
|---|---|
| Name | Isomorellic acid |
| Appearance | Yellow flake crystals |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C33H36O8 |
| InChI | InChI=1S/C33H36O8/c1-16(2)8-9-20-26-19(11-12-30(4,5)39-26)24(34)23-25(35)21-14-18-15-22-31(6,7)41-32(28(18)36,13-10-17(3)29(37)38)33(21,22)40-27(20)23/h8,10-12,14,18,22,34H,9,13,15H2,1-7H3,(H,37,38)/b17-10-/t18-,22+,32+,33-/m1/s1 |
| InChIKey | COVMVPHACFXMAX-OYNOKLRGSA-N |
| Ionization Type | EI |
| Molecular Weight | 560.643 g/mol |
| SMILES | OC(\C(=C/C[C@]12C([C@@]3(C=C4[C@@]1(Oc1c(c(c5C=CC(Oc5c1CC=C(C)C)(C)C)O)C4=O)[C@](C(O2)(C)C)(C3)[H])[H])=O)C)=O |
| SPLASH | splash10-03dj-0022190000-35ee28ccedfb604d161a |
| Source of Spectrum | CN103421021A |
| Wiley ID | 1852318 |