| SpectraBase Compound ID | BtrqMpJ5s5k |
|---|---|
| InChI | InChI=1S/C45H74O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h8-9,11-12,14-15,26,35-36,38-42H,7,10,13,16-25,27-34H2,1-6H3/b9-8-,12-11-,15-14-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1 |
| InChIKey | FYMCIBHUFSIWCE-WVXFKAQASA-N |
| Mol Weight | 647.1 g/mol |
| Molecular Formula | C45H74O2 |
| Exact Mass | 646.568882 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 3HpWmU0TsxA |
|---|---|
| Name | Cholesteryl linolenate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 646.568881621 u |
| Formula | C45H74O2 |
| InChI | InChI=1S/C45H74O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h8-9,11-12,14-15,26,35-36,38-42H,7,10,13,16-25,27-34H2,1-6H3/b9-8-,12-11-,15-14-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1 |
| InChIKey | FYMCIBHUFSIWCE-WVXFKAQASA-N |
| SMILES | [C@]1(CC[C@]2(C(C1)=CC[C@@]1([C@@]2(CC[C@]2([C@]1(CC[C@@]2([C@@](CCCC(C)C)(C)[H])[H])[H])C)[H])[H])C)(OC(CCCCCCC\C=C/C\C=C/C\C=C/CC)=O)[H] |