![14-[2'-Hydroxy-3',4'-dimethyl-5'-(1"-.beta.-D-galactopyranyloxy)phenyl]-4,8,12-trimethyltetradeca-4,8,12-trienoic acid](/api/spectrum/IeWp8ctVgjN/structure.png?h=300&w=458 "14-[2'-Hydroxy-3',4'-dimethyl-5'-(1\"-.beta.-D-galactopyranyloxy)phenyl]-4,8,12-trimethyltetradeca-4,8,12-trienoic acid")
| SpectraBase Compound ID | 7bG9mNV1Dhx |
|---|---|
| InChI | InChI=1S/C31H46O9/c1-18(9-7-11-20(3)13-15-26(33)34)8-6-10-19(2)12-14-23-16-24(21(4)22(5)27(23)35)39-31-30(38)29(37)28(36)25(17-32)40-31/h8,11-12,16,25,28-32,35-38H,6-7,9-10,13-15,17H2,1-5H3,(H,33,34)/b18-8+,19-12+,20-11+/t25-,28+,29+,30-,31-/m1/s1 |
| InChIKey | IIBLVBKRLINKDI-CYIPOLPISA-N |
| Mol Weight | 562.7 g/mol |
| Molecular Formula | C31H46O9 |
| Exact Mass | 562.314183 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | IeWp8ctVgjN |
|---|---|
| Name | 14-[2'-Hydroxy-3',4'-dimethyl-5'-(1''-.beta.-D-galactopyranyloxy)phenyl]-4,8,12-trimethyltetradeca-4,8,12-trienoic acid |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 562.314183052 u |
| Formula | C31H46O9 |
| InChI | InChI=1S/C31H46O9/c1-18(9-7-11-20(3)13-15-26(33)34)8-6-10-19(2)12-14-23-16-24(21(4)22(5)27(23)35)39-31-30(38)29(37)28(36)25(17-32)40-31/h8,11-12,16,25,28-32,35-38H,6-7,9-10,13-15,17H2,1-5H3,(H,33,34)/b18-8+,19-12+,20-11+/t25-,28+,29+,30-,31-/m1/s1 |
| InChIKey | IIBLVBKRLINKDI-CYIPOLPISA-N |
| Molecular Weight | 562.700 g/mol |
| SMILES | [C@]1([C@@]([C@]([C@@](O)([C@](O1)(CO)[H])[H])(O)[H])(O)[H])(OC=1C(=C(C)C(=C(C1)C\C=C\(CC\C=C\(CC\C=C\(CCC(=O)O)C)C)C)O)C)[H] |